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BSE-PES/Data/diatomics/BF/DZ/bf_bf-25.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:32:56 2019
Host name : nazare022.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 0.91720642 Isotope 1
5 : 0.00000000 0.00000000 -1.58279358 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 -1.5827935776
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.199063 0.000000 1.000000 0.000000
IC 12.199063 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41427.69 MHz ( 1.381879 cm-1)
@ Nuclear repulsion energy : 18.000000000000 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 0.34088991 0.86645568 2.89018505
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: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384449 -7.702241 -1.716774 -0.800786 -0.399104
-0.181747
Huckel EWMO eigenvalues for symmetry : 2
-0.764906 -0.274994
Huckel EWMO eigenvalues for symmetry : 3
-0.764906 -0.274994
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:32:56 2019
Host name : nazare022.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.968780628 1.40D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.997664
@ MULPOP B 0.35; F -0.35;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.094592632 3.29D-01 -1.26D-01 5 1 1 0
Virial theorem: -V/T = 2.003096
@ MULPOP B 0.16; F -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.104493980 1.38D-01 -9.90D-03 5 1 1 0
Virial theorem: -V/T = 2.000124
@ MULPOP B 0.19; F -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.105830496 5.33D-02 -1.34D-03 5 1 1 0
Virial theorem: -V/T = 2.002073
@ MULPOP B 0.17; F -0.17;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.106035760 1.25D-02 -2.05D-04 5 1 1 0
Virial theorem: -V/T = 2.001427
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 6 -124.106058368 2.10D-03 -2.26D-05 5 1 1 0
Virial theorem: -V/T = 2.001442
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 7 -124.106058880 2.02D-04 -5.12D-07 5 1 1 0
Virial theorem: -V/T = 2.001455
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 8 -124.106058888 3.12D-05 -7.93D-09 5 1 1 0
Virial theorem: -V/T = 2.001454
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 9 -124.106058888 3.44D-06 -1.17D-10 5 1 1 0
Virial theorem: -V/T = 2.001454
@ MULPOP B 0.17; F -0.17;
-----------------------------------------------------------------------------
@ 10 -124.106058888 5.14D-07 -1.34D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.106058888231 5.14D-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 -26.36831746 -7.73143892 -1.67175594 -0.82720666 -0.41032175
0.23804022 0.44465992 0.67380070 0.87915210 1.13811468
1.66889137 1.67722399 2.29187032 3.92912723 4.41423623
8.07245225
2 B1 -0.71921256 0.09457949 0.46928871 1.00977008 1.53816013
4.09208227
3 B2 -0.71921256 0.09457949 0.46928871 1.00977008 1.53816013
4.09208227
4 A2 0.87915210 3.92912723
E(LUMO) : 0.09457949 au (symmetry 3)
- E(HOMO) : -0.41032175 au (symmetry 1)
------------------------------------------
gap : 0.50490124 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.106058888231
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -142.106058888231
@ Final gradient norm: 0.000000513768
Date and time (Linux) : Wed Oct 9 15:32:56 2019
Host name : nazare022.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 0.0002 1.0010 -0.0170 -0.0011 0.0069 0.0881 0.5818
2 B :s 0.0008 0.0071 0.1780 -0.4960 -0.7698 0.1669 2.5452
3 B :s -0.0000 -0.0007 -0.0801 0.2440 -0.1621 -0.8737 -3.4173
4 B :pz 0.0008 0.0088 0.1631 -0.3257 0.5173 -0.2033 -0.6479
5 B :pz 0.0000 -0.0044 -0.0749 0.1874 -0.1141 -1.0698 0.7083
6 B :dxx -0.0000 -0.0015 -0.0108 0.0121 -0.0085 0.0160 0.1789
7 B :dyy -0.0000 -0.0015 -0.0108 0.0121 -0.0085 0.0160 0.1789
8 B :dzz 0.0001 0.0008 0.0212 -0.0358 0.0316 0.0011 0.1924
9 F :s 1.0006 0.0003 -0.0029 0.0003 0.0014 -0.0344 -0.0009
10 F :s 0.0039 0.0024 0.9407 0.2317 0.0900 0.1977 0.0347
11 F :s -0.0024 -0.0068 -0.0560 0.1297 0.0079 0.7535 0.0463
12 F :pz -0.0012 -0.0019 -0.1034 0.8540 -0.2428 -0.1188 0.0871
13 F :pz 0.0013 0.0040 0.0309 -0.0669 0.0071 -0.1029 0.0145
14 F :dxx -0.0006 0.0002 -0.0009 0.0019 -0.0014 -0.0170 -0.0022
15 F :dyy -0.0006 0.0002 -0.0009 0.0019 -0.0014 -0.0170 -0.0022
16 F :dzz -0.0006 0.0004 0.0082 -0.0158 0.0036 -0.0109 -0.0041
Orbital 8 9 10 11 12 13 14
1 B :s -0.2561 -0.0000 -0.4548 -0.2195 0.0836 0.3296 -0.0000
2 B :s -1.3265 0.0000 -2.2299 0.3758 1.8136 0.9408 -0.0000
3 B :s 1.4204 0.0000 1.0188 1.0625 0.2437 -0.2437 0.0000
4 B :pz -1.3661 0.0000 -1.7466 -0.4318 -0.7336 1.5099 -0.0000
5 B :pz 1.3528 -0.0000 0.7759 0.5000 0.1469 -0.1447 0.0000
6 B :dxx -0.1800 0.4992 0.3710 -0.5592 -0.4708 0.0288 0.0431
7 B :dyy -0.1800 -0.4992 0.3710 -0.5592 -0.4708 0.0288 -0.0431
8 B :dzz 0.2697 -0.0000 -0.5968 -0.2114 -1.1254 0.5138 -0.0000
9 F :s 0.0484 0.0000 0.0319 0.0896 0.0340 0.7410 -0.0000
10 F :s 0.2843 0.0000 0.4583 0.3808 0.2261 2.8974 -0.0000
11 F :s -0.5493 -0.0000 0.8887 -0.6065 0.6622 -5.1871 0.0000
12 F :pz -0.5699 -0.0000 0.1571 1.1118 -0.7032 -0.1349 -0.0000
13 F :pz 0.1152 0.0000 -1.4073 -1.6004 0.3003 1.1835 0.0000
14 F :dxx 0.0203 0.0111 0.0215 0.0264 -0.0026 0.1063 -0.5009
15 F :dyy 0.0203 -0.0111 0.0215 0.0264 -0.0026 0.1063 0.5009
16 F :dzz -0.0104 -0.0000 -0.0173 0.0171 0.0397 0.2402 0.0000
Orbital 15
1 B :s -0.3413
2 B :s -1.4910
3 B :s 0.8058
4 B :pz -1.2870
5 B :pz 0.5519
6 B :dxx 0.0918
7 B :dyy 0.0918
8 B :dzz -0.2596
9 F :s -0.2634
10 F :s -1.0410
11 F :s 1.9569
12 F :pz 0.1082
13 F :pz -0.8661
14 F :dxx -0.3022
15 F :dyy -0.3022
16 F :dzz 0.6013
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1912 -0.6401 -1.6930 0.0297 0.2069 0.2338
2 B :px 0.0427 -0.4488 1.7700 0.1246 0.2097 -0.0713
3 B :dxz -0.0471 -0.0038 -0.0117 1.1060 0.4300 0.3095
4 F :px -0.9281 0.2990 0.0826 -0.3888 1.3073 0.1054
5 F :px -0.0085 0.1187 -0.0404 -0.1319 -1.9439 -0.3068
6 F :dxz 0.0165 0.0064 0.0191 -0.0282 -0.0455 1.0251
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1912 -0.6401 -1.6930 0.0297 0.2069 0.2338
2 B :py 0.0427 -0.4488 1.7700 0.1246 0.2097 -0.0713
3 B :dyz -0.0471 -0.0038 -0.0117 1.1060 0.4300 0.3095
4 F :py -0.9281 0.2990 0.0826 -0.3888 1.3073 0.1054
5 F :py -0.0085 0.1187 -0.0404 -0.1319 -1.9439 -0.3068
6 F :dyz 0.0165 0.0064 0.0191 -0.0282 -0.0455 1.0251
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9983 -0.0863
2 F :dxy -0.0222 1.0018
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 15:32:56 2019
Host name : nazare022.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3671976355496440
Iter. 1: Coupled cluster CC2 energy : -124.3668008654699406
Iter. 2: Coupled cluster CC2 energy : -124.3711568270558558
Iter. 3: Coupled cluster CC2 energy : -124.3729783777383062
Iter. 4: Coupled cluster CC2 energy : -124.3730139599438047
Iter. 5: Coupled cluster CC2 energy : -124.3730037452919817
Iter. 6: Coupled cluster CC2 energy : -124.3730069620683594
Iter. 7: Coupled cluster CC2 energy : -124.3730077931708280
Iter. 8: Coupled cluster CC2 energy : -124.3730073373097582
Iter. 9: Coupled cluster CC2 energy : -124.3730073216970879
Iter. 10: Coupled cluster CC2 energy : -124.3730073576226687
Iter. 11: Coupled cluster CC2 energy : -124.3730073531813929
CC2 energy converged to within 0.10D-07 is -124.373007353181
Final 2-norm of the CC vector function: 2.60242598D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1060588882
Total MP2 energy: -124.3671976355
Total CC2 energy: -124.3730073532
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3924281850 10.6785141157
2 0.4089058521 11.1268942468
3 0.4604447913 12.5293401239
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.980579168223016
@@ 1 2 -123.964101501096280
@@ 1 3 -123.912562561869933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7734 %
Double Excitation Contribution : 3.2266 %
||T1||/||T2|| : 5.4765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.901699 |
| 2 2 | 1 1 | 56 | | 0.263584 |
| 3 3 | 1 1 | 61 | | 0.263584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.077941 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.040925 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.040925 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.057871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7809 %
Double Excitation Contribution : 5.2191 %
||T1||/||T2|| : 4.2615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.673739 |
| 3 3 | 1 1 | 61 | | 0.673739 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | 0.049036 |
| 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | -0.049036 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.088593 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.088593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.045691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9347 %
Double Excitation Contribution : 7.0653 %
||T1||/||T2|| : 3.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.331144 |
| 2 2 | 1 1 | 56 | | 0.617116 |
| 3 3 | 1 1 | 61 | | 0.617116 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.086634 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.144118 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.086634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192805
Printed all double excitations greater than 0.053161
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3421511467 9.3104063114
2 0.3843436659 10.4585231606
3 0.3977520809 10.8233846933
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.030856206455539
@@ 1 2 -123.988663687313974
@@ 1 3 -123.975255272295257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4683 %
Double Excitation Contribution (+/-): 0.1601 % / 0.3716 %
||T1||/||T2|| : 13.6776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.957098 |
| 1 1 | 3 5 | 47 | | 0.232496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.026531 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.016149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2322 %
Double Excitation Contribution (+/-): 0.9216 % / 0.8461 %
||T1||/||T2|| : 7.4545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.676609 |
| 3 3 | 1 1 | 61 | | 0.676609 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.064296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.026591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0461 %
Double Excitation Contribution (+/-): 0.5239 % / 1.4300 %
||T1||/||T2|| : 7.0837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.683606 |
| 3 3 | 1 1 | 61 | | 0.683606 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.073530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027957
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
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 0.2413301452 6.5669273026
2 0.5215500645 14.1920991903
3 0.5459713202 14.8566353628
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.131677207975699
@@ 2 2 -123.851457288665657
@@ 2 3 -123.827036032938381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4437 %
Double Excitation Contribution : 2.5563 %
||T1||/||T2|| : 6.1740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.961830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.035972 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052853 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.034294 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.050649 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.046454 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045307 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8831 %
Double Excitation Contribution : 6.1169 %
||T1||/||T2|| : 3.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.888336 |
| 2 1 | 2 5 | 22 | | -0.279194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.072091 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.097335 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.087740 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.056074 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.060014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.193787
Printed all double excitations greater than 0.049465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9567 %
Double Excitation Contribution : 3.0433 %
||T1||/||T2|| : 5.6444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.278836 |
| 2 1 | 2 5 | 22 | | 0.924608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.036358 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.119526 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.036419 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.036638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034890
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
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 0.1241353133 3.3778937046
2 0.4914214208 13.3722570910
3 0.5224897798 14.2176701445
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.248872039868800
@@ 2 2 -123.881585932359897
@@ 2 3 -123.850517573360094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7219 %
Double Excitation Contribution (+/-): 0.0616 % / 0.2165 %
||T1||/||T2|| : 18.9361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.960675 |
| 2 1 | 2 5 | 22 | | 0.265165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.017317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199722
Printed all double excitations greater than 0.010547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0846 %
Double Excitation Contribution (+/-): 0.6094 % / 1.3060 %
||T1||/||T2|| : 7.1560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.922630 |
| 2 1 | 2 4 | 17 | | 0.221375 |
| 2 1 | 2 5 | 22 | | 0.256372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.033938 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.046234 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.042840 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5054 %
Double Excitation Contribution (+/-): 0.0969 % / 0.3978 %
||T1||/||T2|| : 14.1835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.238717 |
| 2 1 | 1 5 | 21 | | -0.250518 |
| 2 1 | 2 5 | 22 | | 0.930165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.015150 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.019606 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014066
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2413301452 6.5669273026
2 0.5215500645 14.1920991903
3 0.5459713202 14.8566353628
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.131677207975699
@@ 3 2 -123.851457288665657
@@ 3 3 -123.827036032938395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4437 %
Double Excitation Contribution : 2.5563 %
||T1||/||T2|| : 6.1740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.961830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.035972 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052853 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.034294 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.050649 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.046454 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045307 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8831 %
Double Excitation Contribution : 6.1169 %
||T1||/||T2|| : 3.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.888336 |
| 3 1 | 2 5 | 22 | | -0.279194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.072091 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.087740 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.097335 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.056074 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.060014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.193787
Printed all double excitations greater than 0.049465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9567 %
Double Excitation Contribution : 3.0433 %
||T1||/||T2|| : 5.6444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.278836 |
| 3 1 | 2 5 | 22 | | 0.924608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.036358 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.119526 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.036419 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.036638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034890
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1241353133 3.3778937046
2 0.4914214208 13.3722570910
3 0.5224897798 14.2176701445
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.248872039868800
@@ 3 2 -123.881585932359897
@@ 3 3 -123.850517573360108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7219 %
Double Excitation Contribution (+/-): 0.0616 % / 0.2165 %
||T1||/||T2|| : 18.9361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.960675 |
| 3 1 | 2 5 | 22 | | 0.265165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.017317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199722
Printed all double excitations greater than 0.010547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0846 %
Double Excitation Contribution (+/-): 0.6094 % / 1.3060 %
||T1||/||T2|| : 7.1560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.922630 |
| 3 1 | 2 4 | 17 | | 0.221375 |
| 3 1 | 2 5 | 22 | | 0.256372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.033938 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047360 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.046234 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.042840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5054 %
Double Excitation Contribution (+/-): 0.0969 % / 0.3978 %
||T1||/||T2|| : 14.1835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.238717 |
| 3 1 | 1 5 | 21 | | -0.250518 |
| 3 1 | 2 5 | 22 | | 0.930165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.015150 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.019606 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.018135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014066
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4089063154 11.1269068534
2 0.4090652325 11.1312312098
3 0.7760286573 21.1168139508
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.964101037812597
@@ 4 2 -123.963942120633206
@@ 4 3 -123.596978695917187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1995 %
Double Excitation Contribution : 6.8005 %
||T1||/||T2|| : 3.7020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.668095 |
| 3 2 | 1 1 | 11 | | 0.668095 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.091619 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.084079 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.084079 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.091619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193080
Printed all double excitations greater than 0.052156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8587 %
Double Excitation Contribution : 6.1413 %
||T1||/||T2|| : 3.9094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.670153 |
| 3 2 | 1 1 | 11 | | -0.670153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.080508 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.080508 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.080508 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.080508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193761
Printed all double excitations greater than 0.049563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3926 %
Double Excitation Contribution : 7.6074 %
||T1||/||T2|| : 3.4850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | -0.665243 |
| 3 2 | 2 1 | 12 | | -0.665243 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | 0.055758 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.091825 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.084975 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | 0.055758 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.084975 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.091825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.192242
Printed all double excitations greater than 0.055163
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3977561067 10.8234942412
2 0.4076328931 11.0922552696
3 0.7768869423 21.1401690747
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.975251246483566
@@ 4 2 -123.965374460123797
@@ 4 3 -123.596120410879934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0462 %
Double Excitation Contribution (+/-): 0.5239 % / 1.4299 %
||T1||/||T2|| : 7.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.683608 |
| 3 2 | 1 1 | 11 | | 0.683608 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.038688 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.034837 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.034837 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8131 %
Double Excitation Contribution (+/-): 0.5473 % / 1.6395 %
||T1||/||T2|| : 6.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.684221 |
| 3 2 | 1 1 | 11 | | -0.684221 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.044909 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.037170 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037170 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197801
Printed all double excitations greater than 0.029576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3543 %
Double Excitation Contribution (+/-): 0.7539 % / 1.8918 %
||T1||/||T2|| : 6.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | -0.682378 |
| 3 2 | 2 1 | 12 | | -0.682378 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.034783 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.046009 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.042491 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.034783 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.042491 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.046009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032531
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3730073531813929
Iter. 1: Coupled cluster CCSD energy : -124.3728358285785163
Iter. 2: Coupled cluster CCSD energy : -124.3811145824912501
Iter. 3: Coupled cluster CCSD energy : -124.3828220349083864
Iter. 4: Coupled cluster CCSD energy : -124.3825412648514543
Iter. 5: Coupled cluster CCSD energy : -124.3825393391077512
Iter. 6: Coupled cluster CCSD energy : -124.3824980652144347
Iter. 7: Coupled cluster CCSD energy : -124.3824936263214482
Iter. 8: Coupled cluster CCSD energy : -124.3824926764199574
Iter. 9: Coupled cluster CCSD energy : -124.3824928484324630
Iter. 10: Coupled cluster CCSD energy : -124.3824926151115307
Iter. 11: Coupled cluster CCSD energy : -124.3824926297401134
Iter. 12: Coupled cluster CCSD energy : -124.3824926207756931
CCSD energy converged to within 0.10D-07 is -124.382492620776
Final 2-norm of the CC vector function: 3.21924761D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1060588882
Total RSTAR energy: -124.3730073532
Total CCSD energy: -124.3824926208
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3979908682 10.8298824271
2 0.4051838828 11.0256143114
3 0.4626650816 12.5897572952
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.984501752557549
@@ 1 2 -123.977308737944298
@@ 1 3 -123.919827539203141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8108 %
Double Excitation Contribution : 5.1892 %
||T1||/||T2|| : 4.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.931061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055553 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.113428 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.065619 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.052087 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.052087 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.049745 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.049745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.194742
Printed all double excitations greater than 0.045560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7388 %
Double Excitation Contribution : 19.2612 %
||T1||/||T2|| : 2.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.617211 |
| 3 3 | 1 1 | 61 | | 0.617211 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.231550 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.127991 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.231550 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.127991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.179710
Printed all double excitations greater than 0.087775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5089 %
Double Excitation Contribution : 65.4911 %
||T1||/||T2|| : 0.7259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.213055 |
| 2 2 | 1 1 | 56 | | -0.378149 |
| 3 3 | 1 1 | 61 | | 0.378149 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.488392 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.266204 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.488392 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.266204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.117488
Printed all double excitations greater than 0.161853
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3496825746 9.5153468890
2 0.3889517360 10.5839151286
3 0.4046730628 11.0117141923
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.032810046173836
@@ 1 2 -123.993540884734131
@@ 1 3 -123.977819557938560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0712 %
Double Excitation Contribution (+/-): 0.1846 % / 0.7443 %
||T1||/||T2|| : 10.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.960129 |
| 1 1 | 3 5 | 47 | | 0.231064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.037318 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028252 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.020027 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.020027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1374 %
Double Excitation Contribution (+/-): 0.7604 % / 1.1021 %
||T1||/||T2|| : 7.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.677572 |
| 3 3 | 1 1 | 61 | | 0.677572 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.028193 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.028193 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0186 %
Double Excitation Contribution (+/-): 0.4971 % / 1.4843 %
||T1||/||T2|| : 7.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.682154 |
| 3 3 | 1 1 | 61 | | 0.682154 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.028424 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.028424 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.057676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028152
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2419497216 6.5837868328
2 0.5233298673 14.2405300876
3 0.5403244664 14.7029766536
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.140542899217834
@@ 2 2 -123.859162753476610
@@ 2 3 -123.842168154363023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0281 %
Double Excitation Contribution : 4.9719 %
||T1||/||T2|| : 4.3718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.949205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099608 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089930 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064409 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059840 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4999 %
Double Excitation Contribution : 11.5001 %
||T1||/||T2|| : 2.7741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.682324 |
| 2 1 | 2 5 | 22 | | -0.597227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.210448 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.133111 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.070601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.188149
Printed all double excitations greater than 0.067824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3187 %
Double Excitation Contribution : 10.6813 %
||T1||/||T2|| : 2.8917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.192266 |
| 2 1 | 1 4 | 16 | | 0.614834 |
| 2 1 | 2 5 | 22 | | 0.678369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.119526 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.195750 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.101251 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.072517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.189017
Printed all double excitations greater than 0.065365
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323029590 3.6001466491
2 0.4998011860 13.6002821015
3 0.5273002696 14.3485702298
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.250189661787687
@@ 2 2 -123.882691434753198
@@ 2 3 -123.855192351185963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5130 %
Double Excitation Contribution (+/-): 0.0637 % / 0.4232 %
||T1||/||T2|| : 14.2954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.959584 |
| 2 1 | 2 5 | 22 | | 0.265582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021598 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024606 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020084 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8102 %
Double Excitation Contribution (+/-): 0.5205 % / 1.6694 %
||T1||/||T2|| : 6.6832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.927484 |
| 2 1 | 2 4 | 17 | | 0.231981 |
| 2 1 | 2 5 | 22 | | 0.215983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035414 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.033865 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.035201 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.033949 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.030714 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034372 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.030919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8614 %
Double Excitation Contribution (+/-): 0.1070 % / 1.0316 %
||T1||/||T2|| : 9.3183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.206622 |
| 2 1 | 1 5 | 21 | | -0.248157 |
| 2 1 | 2 5 | 22 | | 0.935621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.029793 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.031198 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032787 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.024463 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.033302 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.030114 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.023437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021341
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2419497216 6.5837868328
2 0.5233298673 14.2405300876
3 0.5403244664 14.7029766536
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.140542899217834
@@ 3 2 -123.859162753476625
@@ 3 3 -123.842168154363037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0281 %
Double Excitation Contribution : 4.9719 %
||T1||/||T2|| : 4.3718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.949205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099608 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089930 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064409 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059840 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4999 %
Double Excitation Contribution : 11.5001 %
||T1||/||T2|| : 2.7741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.682324 |
| 3 1 | 2 5 | 22 | | -0.597227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.210448 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.070601 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.133111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.188149
Printed all double excitations greater than 0.067824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3187 %
Double Excitation Contribution : 10.6813 %
||T1||/||T2|| : 2.8917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.192266 |
| 3 1 | 1 4 | 16 | | 0.614834 |
| 3 1 | 2 5 | 22 | | 0.678369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.119526 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.195750 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.101251 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.072517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.189017
Printed all double excitations greater than 0.065365
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323029590 3.6001466491
2 0.4998011860 13.6002821015
3 0.5273002696 14.3485702298
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.250189661787687
@@ 3 2 -123.882691434753198
@@ 3 3 -123.855192351185977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5130 %
Double Excitation Contribution (+/-): 0.0637 % / 0.4232 %
||T1||/||T2|| : 14.2954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.959584 |
| 3 1 | 2 5 | 22 | | 0.265582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021598 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024606 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.020084 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8102 %
Double Excitation Contribution (+/-): 0.5205 % / 1.6694 %
||T1||/||T2|| : 6.6832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.927484 |
| 3 1 | 2 4 | 17 | | 0.231981 |
| 3 1 | 2 5 | 22 | | 0.215983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.033865 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035414 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.035201 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034372 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.033949 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.030714 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.030919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8614 %
Double Excitation Contribution (+/-): 0.1070 % / 1.0316 %
||T1||/||T2|| : 9.3183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.206622 |
| 3 1 | 1 5 | 21 | | -0.248157 |
| 3 1 | 2 5 | 22 | | 0.935621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.029793 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.031198 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032787 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.024463 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.030114 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.023437 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.033302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021341
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4051844151 11.0256287963
2 0.4177504179 11.3675671251
3 0.4626648286 12.5897504117
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.977308205632795
@@ 4 2 -123.964742202885162
@@ 4 3 -123.919827792168519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2625 %
Double Excitation Contribution : 27.7375 %
||T1||/||T2|| : 1.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.583913 |
| 3 2 | 1 1 | 11 | | 0.583913 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.438123 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.121087 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.121087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.170015
Printed all double excitations greater than 0.105333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8365 %
Double Excitation Contribution : 6.1635 %
||T1||/||T2|| : 3.9019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.668912 |
| 3 2 | 1 1 | 11 | | -0.668912 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.066058 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.050137 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.066058 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.066058 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.050137 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.066058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193738
Printed all double excitations greater than 0.049653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2969 %
Double Excitation Contribution : 76.7031 %
||T1||/||T2|| : 0.5511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.310706 |
| 3 2 | 1 1 | 11 | | 0.310706 |
| 4 1 | 1 5 | 9 | | 0.175057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.802590 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.218731 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.218731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.096534
Printed all double excitations greater than 0.175161
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3971007235 10.8056603575
2 0.4046713004 11.0116662332
3 0.4445214413 12.0960437300
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.985391897264222
@@ 4 2 -123.977821320402995
@@ 4 3 -123.937971179431585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5368 %
Double Excitation Contribution (+/-): 0.6857 % / 15.7775 %
||T1||/||T2|| : 2.2526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.631162 |
| 3 2 | 1 1 | 11 | | -0.631162 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.347953 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.100173 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.100173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.182797
Printed all double excitations greater than 0.081150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0185 %
Double Excitation Contribution (+/-): 0.4971 % / 1.4844 %
||T1||/||T2|| : 7.0333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.682157 |
| 3 2 | 1 1 | 11 | | 0.682157 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031857 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.028426 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.028426 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4597 %
Double Excitation Contribution (+/-): 0.7009 % / 28.8394 %
||T1||/||T2|| : 1.5444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.579580 |
| 3 2 | 1 1 | 11 | | -0.579580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.481213 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.138183 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.138183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.167881
Printed all double excitations greater than 0.108702
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3824926207756931
Iter. 1: Coupled cluster CC3 energy : -124.3899764116798679
Iter. 2: Coupled cluster CC3 energy : -124.3894850295316985
Iter. 3: Coupled cluster CC3 energy : -124.3900070747890396
Iter. 4: Coupled cluster CC3 energy : -124.3901121437687749
Iter. 5: Coupled cluster CC3 energy : -124.3901143913165726
Iter. 6: Coupled cluster CC3 energy : -124.3901121006724253
Iter. 7: Coupled cluster CC3 energy : -124.3901123785684035
Iter. 8: Coupled cluster CC3 energy : -124.3901122662262537
Iter. 9: Coupled cluster CC3 energy : -124.3901122713755427
CC3 energy converged to within 0.10D-07 is -124.390112271376
Final 2-norm of the CC vector function: 1.17730930D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1060588882
Total RSTAR energy: -124.3824926208
Total CC3 energy: -124.3901122714
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3894340333 10.5970391049
2 0.3946322721 10.7384903771
3 0.4395640846 11.9611471901
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.000678238064452
@@ 1 2 -123.995479999298084
@@ 1 3 -123.950548186808348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3293 %
Double Excitation Contribution : 6.6707 %
||T1||/||T2|| : 3.7404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.927810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.059771 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.115852 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.066640 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.068357 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.068357 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.063823 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.193214
Printed all double excitations greater than 0.051656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.7162 %
Double Excitation Contribution : 37.2838 %
||T1||/||T2|| : 1.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.538375 |
| 3 3 | 1 1 | 61 | | 0.538375 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.347604 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.185294 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.347604 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.185294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.158387
Printed all double excitations greater than 0.122121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4597 %
Double Excitation Contribution : 44.5403 %
||T1||/||T2|| : 1.1159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.149264 |
| 2 2 | 1 1 | 56 | | -0.502847 |
| 3 3 | 1 1 | 61 | | 0.502847 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.383071 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.200733 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.383071 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.200733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.148943
Printed all double excitations greater than 0.133477
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= 0.439564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389565 10.600599
2 0.394798 10.743010
3 0.439741 11.965973
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= 0.439741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389564 10.600578
2 0.394798 10.742988
3 0.439740 11.965945
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.950371888795075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3427 %
Double Excitation Contribution : 6.6573 %
||T1||/||T2|| : 3.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.927824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.059737 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.115826 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.066635 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.068212 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.068212 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.063786 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.193228
Printed all double excitations greater than 0.051604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.9190 %
Double Excitation Contribution : 37.0810 %
||T1||/||T2|| : 1.3026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.539314 |
| 3 3 | 1 1 | 61 | | 0.539314 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.346499 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.184788 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.346499 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.184788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.158643
Printed all double excitations greater than 0.121788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2957 %
Double Excitation Contribution : 44.7043 %
||T1||/||T2|| : 1.1122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.149810 |
| 2 2 | 1 1 | 56 | | -0.502008 |
| 3 3 | 1 1 | 61 | | 0.502008 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.384104 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.201385 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.384104 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.201385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.148722
Printed all double excitations greater than 0.133723
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= 0.394798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389819 10.607514
2 0.395106 10.751377
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= 0.395106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389818 10.607479
2 0.395105 10.751353
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.995007310337144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3737 %
Double Excitation Contribution : 6.6263 %
||T1||/||T2|| : 3.7539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.927917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.059697 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.115829 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.066659 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.067782 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.067782 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.063665 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.193260
Printed all double excitations greater than 0.051483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3023 %
Double Excitation Contribution : 36.6977 %
||T1||/||T2|| : 1.3134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.541087 |
| 3 3 | 1 1 | 61 | | 0.541087 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.344408 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.183819 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.344408 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.183819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.159125
Printed all double excitations greater than 0.121157
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389844 10.608198
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.000268151264976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3757 %
Double Excitation Contribution : 6.6243 %
||T1||/||T2|| : 3.7545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.927920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.059692 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.115823 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.066659 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.067769 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.067769 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.063659 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.193262
Printed all double excitations greater than 0.051475
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.404673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3425301913 9.3207206394
2 0.3897836723 10.6065532665
3 0.4039860981 10.9930209300
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.047582080059740
@@ 1 2 -124.000328599047265
@@ 1 3 -123.986126173306971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7979 %
Double Excitation Contribution (+/-): 0.2460 % / 0.9561 %
||T1||/||T2|| : 9.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.962639 |
| 1 1 | 3 5 | 47 | | 0.226155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.038129 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028925 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.022910 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027106 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.022910 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027106 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024637 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1824 %
Double Excitation Contribution (+/-): 1.3518 % / 1.4659 %
||T1||/||T2|| : 5.8729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.674448 |
| 3 3 | 1 1 | 61 | | 0.674448 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.034312 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037166 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.034312 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037166 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.074088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9564 %
Double Excitation Contribution (+/-): 0.7110 % / 2.3327 %
||T1||/||T2|| : 5.6441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.677323 |
| 3 3 | 1 1 | 61 | | 0.677323 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.036256 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.035575 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.036256 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.035575 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.086032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034892
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= 0.403986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342533 9.320784
2 0.389780 10.606460
3 0.403983 10.992931
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.986129474811705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7979 %
Double Excitation Contribution (+/-): 0.2460 % / 0.9561 %
||T1||/||T2|| : 9.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.962638 |
| 1 1 | 3 5 | 47 | | 0.226155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.038129 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028925 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.022910 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027106 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.022910 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027106 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024637 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1823 %
Double Excitation Contribution (+/-): 1.3518 % / 1.4659 %
||T1||/||T2|| : 5.8729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.674447 |
| 3 3 | 1 1 | 61 | | 0.674447 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.034312 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037166 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.034312 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037166 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.074088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9564 %
Double Excitation Contribution (+/-): 0.7110 % / 2.3327 %
||T1||/||T2|| : 5.6441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.677323 |
| 3 3 | 1 1 | 61 | | 0.677323 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.036256 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.035575 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.036256 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.035575 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.086032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034892
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= 0.389780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342596 9.322508
2 0.389788 10.606680
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.000323958866048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7991 %
Double Excitation Contribution (+/-): 0.2458 % / 0.9551 %
||T1||/||T2|| : 9.0704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.962632 |
| 1 1 | 3 5 | 47 | | 0.226168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.038126 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028926 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.022895 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027075 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.022895 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027075 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024620 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1899 %
Double Excitation Contribution (+/-): 1.3463 % / 1.4639 %
||T1||/||T2|| : 5.8809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.674469 |
| 3 3 | 1 1 | 61 | | 0.674469 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.034265 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037115 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.034265 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037115 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.073842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.033527
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342815 9.328474
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342814 9.328455
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.047297832514289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8055 %
Double Excitation Contribution (+/-): 0.2439 % / 0.9505 %
||T1||/||T2|| : 9.0950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.962625 |
| 1 1 | 3 5 | 47 | | 0.226293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.038118 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028921 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.022765 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026919 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.022765 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026919 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024515 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021858
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.540324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2391511878 6.5076348565
2 0.5108278681 13.9003333830
3 0.5361214891 14.5886078233
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.150961083539556
@@ 2 2 -123.879284403311772
@@ 2 3 -123.853990782269477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3913 %
Double Excitation Contribution : 5.6087 %
||T1||/||T2|| : 4.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.948220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106860 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093747 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064511 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060092 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.047365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9024 %
Double Excitation Contribution : 23.0976 %
||T1||/||T2|| : 1.8247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.708010 |
| 2 1 | 2 5 | 22 | | -0.466035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.171718 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.283528 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.158256 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.151865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.175388
Printed all double excitations greater than 0.096120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6661 %
Double Excitation Contribution : 15.3339 %
||T1||/||T2|| : 2.3498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.442852 |
| 2 1 | 2 5 | 22 | | 0.779504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143801 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.252745 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.122014 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.102855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.184028
Printed all double excitations greater than 0.078317
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= 0.536121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239162 6.507936
2 0.510870 13.901469
3 0.536134 14.588958
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.853977899677375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3915 %
Double Excitation Contribution : 5.6085 %
||T1||/||T2|| : 4.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.948215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106860 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093747 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064511 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060092 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194311
Printed all double excitations greater than 0.047365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9182 %
Double Excitation Contribution : 23.0818 %
||T1||/||T2|| : 1.8255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.707887 |
| 2 1 | 2 5 | 22 | | -0.466373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.171817 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.283402 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.158171 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.151811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.175406
Printed all double excitations greater than 0.096087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6672 %
Double Excitation Contribution : 15.3328 %
||T1||/||T2|| : 2.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.443221 |
| 2 1 | 2 5 | 22 | | 0.779293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143800 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.252654 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.122001 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.102955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.184030
Printed all double excitations greater than 0.078314
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= 0.510870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239237 6.509974
2 0.511099 13.907717
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= 0.511099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239237 6.509958
2 0.511097 13.907665
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.879014970071111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3997 %
Double Excitation Contribution : 5.6003 %
||T1||/||T2|| : 4.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.948234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106793 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093726 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064508 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060084 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194319
Printed all double excitations greater than 0.047330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1817 %
Double Excitation Contribution : 22.8183 %
||T1||/||T2|| : 1.8391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.708326 |
| 2 1 | 2 5 | 22 | | -0.468187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172564 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.280857 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.156419 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.150212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.175706
Printed all double excitations greater than 0.095537
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239933 6.528902
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239931 6.528864
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 -124.150180938356002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4686 %
Double Excitation Contribution : 5.5314 %
||T1||/||T2|| : 4.1326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.948356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106171 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093512 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064502 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060021 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194390
Printed all double excitations greater than 0.047038
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.527300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1317874427 3.5861187367
2 0.4901613112 13.3379677646
3 0.5147024038 14.0057648633
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.258324828700552
@@ 2 2 -123.899950960148800
@@ 2 3 -123.875409867585986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4053 %
Double Excitation Contribution (+/-): 0.0811 % / 0.5136 %
||T1||/||T2|| : 12.9286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.960913 |
| 2 1 | 2 5 | 22 | | 0.259120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024364 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025555 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021489 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015534 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8381 %
Double Excitation Contribution (+/-): 3.2794 % / 9.8825 %
||T1||/||T2|| : 2.5686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.895780 |
| 2 1 | 2 4 | 17 | | 0.226457 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.151765 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.164170 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.205947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.186374
Printed all double excitations greater than 0.072559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3813 %
Double Excitation Contribution (+/-): 6.1100 % / 17.5087 %
||T1||/||T2|| : 1.7983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.455862 |
| 2 1 | 2 5 | 22 | | 0.709031 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.103433 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.222065 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.177293 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.308675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.174793
Printed all double excitations greater than 0.097198
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= 0.514702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131807 3.586650
2 0.490352 13.343166
3 0.514981 14.013357
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= 0.514981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131807 3.586639
2 0.490351 13.343138
3 0.514978 14.013256
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.875134565749121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4056 %
Double Excitation Contribution (+/-): 0.0811 % / 0.5133 %
||T1||/||T2|| : 12.9323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.960905 |
| 2 1 | 2 5 | 22 | | 0.259154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024366 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025555 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021491 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015511 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1697 %
Double Excitation Contribution (+/-): 3.1904 % / 9.6399 %
||T1||/||T2|| : 2.6065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.897391 |
| 2 1 | 2 4 | 17 | | 0.226906 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.149117 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.161858 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.202583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.186729
Printed all double excitations greater than 0.071639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7179 %
Double Excitation Contribution (+/-): 6.0258 % / 17.2562 %
||T1||/||T2|| : 1.8153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.440858 |
| 2 1 | 2 5 | 22 | | 0.721283 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.101428 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.220668 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.177399 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.306401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.175178
Printed all double excitations greater than 0.096503
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= 0.490351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131851 3.587851
2 0.490704 13.352729
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= 0.490704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131851 3.587839
2 0.490704 13.352730
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 -123.899408443408234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4069 %
Double Excitation Contribution (+/-): 0.0809 % / 0.5123 %
||T1||/||T2|| : 12.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.960891 |
| 2 1 | 2 5 | 22 | | 0.259224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024351 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025548 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021483 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015455 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7757 %
Double Excitation Contribution (+/-): 3.0295 % / 9.1948 %
||T1||/||T2|| : 2.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.900266 |
| 2 1 | 2 4 | 17 | | 0.227728 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.144214 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.157490 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.196290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.187377
Printed all double excitations greater than 0.069927
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132367 3.601889
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132367 3.601877
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 -124.257745722758770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4206 %
Double Excitation Contribution (+/-): 0.0785 % / 0.5009 %
||T1||/||T2|| : 13.0993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.960689 |
| 2 1 | 2 5 | 22 | | 0.260171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024141 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025471 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021381 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015224
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.540324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2391511878 6.5076348565
2 0.5108278681 13.9003333830
3 0.5361214891 14.5886078233
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.150961083539556
@@ 3 2 -123.879284403311772
@@ 3 3 -123.853990782269477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3913 %
Double Excitation Contribution : 5.6087 %
||T1||/||T2|| : 4.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.948220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106860 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093747 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064511 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060092 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.047365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9024 %
Double Excitation Contribution : 23.0976 %
||T1||/||T2|| : 1.8247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.708010 |
| 3 1 | 2 5 | 22 | | -0.466035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.171718 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158256 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.283528 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.151865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.175388
Printed all double excitations greater than 0.096120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6661 %
Double Excitation Contribution : 15.3339 %
||T1||/||T2|| : 2.3498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.442852 |
| 3 1 | 2 5 | 22 | | 0.779504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143801 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.252745 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.122014 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.102855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.184028
Printed all double excitations greater than 0.078317
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= 0.536121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239162 6.507936
2 0.510870 13.901469
3 0.536134 14.588958
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.853977899677375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3915 %
Double Excitation Contribution : 5.6085 %
||T1||/||T2|| : 4.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.948215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106860 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093747 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064511 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060092 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194311
Printed all double excitations greater than 0.047365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9182 %
Double Excitation Contribution : 23.0818 %
||T1||/||T2|| : 1.8255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.707887 |
| 3 1 | 2 5 | 22 | | -0.466373 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.171817 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158171 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.283402 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.151811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.175406
Printed all double excitations greater than 0.096087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6672 %
Double Excitation Contribution : 15.3328 %
||T1||/||T2|| : 2.3499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.443221 |
| 3 1 | 2 5 | 22 | | 0.779293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143800 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.252654 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.122001 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.102955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.184030
Printed all double excitations greater than 0.078314
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= 0.510870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239237 6.509974
2 0.511099 13.907717
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= 0.511099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239237 6.509958
2 0.511097 13.907665
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.879014970071125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3997 %
Double Excitation Contribution : 5.6003 %
||T1||/||T2|| : 4.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.948234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106793 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093726 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064508 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060084 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194319
Printed all double excitations greater than 0.047330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1817 %
Double Excitation Contribution : 22.8183 %
||T1||/||T2|| : 1.8391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.708326 |
| 3 1 | 2 5 | 22 | | -0.468187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172564 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.156419 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.280857 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.150212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.175706
Printed all double excitations greater than 0.095537
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239933 6.528902
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239931 6.528864
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 -124.150180938356016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4686 %
Double Excitation Contribution : 5.5314 %
||T1||/||T2|| : 4.1326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.948356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.106171 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093512 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064502 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.060021 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194390
Printed all double excitations greater than 0.047038
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.527300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1317874427 3.5861187367
2 0.4901613112 13.3379677646
3 0.5147024038 14.0057648633
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.258324828700566
@@ 3 2 -123.899950960148800
@@ 3 3 -123.875409867586001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4053 %
Double Excitation Contribution (+/-): 0.0811 % / 0.5136 %
||T1||/||T2|| : 12.9286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.960913 |
| 3 1 | 2 5 | 22 | | 0.259120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024364 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025555 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021489 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015534 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8381 %
Double Excitation Contribution (+/-): 3.2794 % / 9.8825 %
||T1||/||T2|| : 2.5686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.895780 |
| 3 1 | 2 4 | 17 | | 0.226457 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.164170 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.151765 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.205947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.186374
Printed all double excitations greater than 0.072559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3813 %
Double Excitation Contribution (+/-): 6.1100 % / 17.5087 %
||T1||/||T2|| : 1.7983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.455862 |
| 3 1 | 2 5 | 22 | | 0.709031 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.177293 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.103433 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.222065 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.308675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.174793
Printed all double excitations greater than 0.097198
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= 0.514702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131807 3.586650
2 0.490352 13.343166
3 0.514981 14.013357
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= 0.514981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131807 3.586639
2 0.490351 13.343138
3 0.514978 14.013256
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.875134565749121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4056 %
Double Excitation Contribution (+/-): 0.0811 % / 0.5133 %
||T1||/||T2|| : 12.9323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.960905 |
| 3 1 | 2 5 | 22 | | 0.259154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024366 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025555 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021491 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015511 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1697 %
Double Excitation Contribution (+/-): 3.1904 % / 9.6399 %
||T1||/||T2|| : 2.6065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.897391 |
| 3 1 | 2 4 | 17 | | 0.226906 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.161858 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.149117 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.202583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.186729
Printed all double excitations greater than 0.071639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7179 %
Double Excitation Contribution (+/-): 6.0258 % / 17.2562 %
||T1||/||T2|| : 1.8153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.440858 |
| 3 1 | 2 5 | 22 | | 0.721283 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.177399 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.101428 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.220668 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.306401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.175178
Printed all double excitations greater than 0.096503
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= 0.490351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131851 3.587851
2 0.490704 13.352729
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= 0.490704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131851 3.587839
2 0.490704 13.352730
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 -123.899408443408234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4069 %
Double Excitation Contribution (+/-): 0.0809 % / 0.5123 %
||T1||/||T2|| : 12.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.960891 |
| 3 1 | 2 5 | 22 | | 0.259224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024351 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025548 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021483 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015455 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7757 %
Double Excitation Contribution (+/-): 3.0295 % / 9.1948 %
||T1||/||T2|| : 2.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.900266 |
| 3 1 | 2 4 | 17 | | 0.227728 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.157490 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.144214 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.196290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.187377
Printed all double excitations greater than 0.069927
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132367 3.601889
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132367 3.601877
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 -124.257745722758770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4206 %
Double Excitation Contribution (+/-): 0.0785 % / 0.5009 %
||T1||/||T2|| : 13.0993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.960689 |
| 3 1 | 2 5 | 22 | | 0.260171 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024141 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025471 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021381 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015224
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3946323736 10.7384931385
2 0.4151199621 11.2959887808
3 0.4395646478 11.9611625151
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.995479897821284
@@ 4 2 -123.974992309317471
@@ 4 3 -123.950547623621858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.9035 %
Double Excitation Contribution : 50.0965 %
||T1||/||T2|| : 0.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.480242 |
| 3 2 | 1 1 | 11 | | 0.480242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.620143 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.165286 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.165286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.141285
Printed all double excitations greater than 0.141558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4014 %
Double Excitation Contribution : 9.5986 %
||T1||/||T2|| : 3.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.655299 |
| 3 2 | 1 1 | 11 | | -0.655299 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.094575 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.068428 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.094575 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.094575 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.068428 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.094575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.190159
Printed all double excitations greater than 0.061963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.4671 %
Double Excitation Contribution : 57.5329 %
||T1||/||T2|| : 0.8591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.440020 |
| 3 2 | 1 1 | 11 | | 0.440020 |
| 4 1 | 1 5 | 9 | | 0.130617 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.670427 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.175656 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.175656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.130334
Printed all double excitations greater than 0.151701
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= 0.439565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394797 10.742986
2 0.415177 11.297549
3 0.439740 11.965937
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= 0.439740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394796 10.742954
2 0.415177 11.297538
3 0.439739 11.965901
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.950373482022172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.1289 %
Double Excitation Contribution : 49.8711 %
||T1||/||T2|| : 1.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.481387 |
| 3 2 | 1 1 | 11 | | 0.481387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.618560 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.164940 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.164940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.141604
Printed all double excitations greater than 0.141239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4444 %
Double Excitation Contribution : 9.5556 %
||T1||/||T2|| : 3.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.655463 |
| 3 2 | 1 1 | 11 | | -0.655463 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.094205 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.068285 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.094205 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.094205 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.068285 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.094205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.190205
Printed all double excitations greater than 0.061824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.2944 %
Double Excitation Contribution : 57.7056 %
||T1||/||T2|| : 0.8561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.439042 |
| 3 2 | 1 1 | 11 | | 0.439042 |
| 4 1 | 1 5 | 9 | | 0.131021 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.671857 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.176128 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.176128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.130068
Printed all double excitations greater than 0.151928
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= 0.415177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394968 10.747629
2 0.415245 11.299385
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.974867487162413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.3596 %
Double Excitation Contribution : 49.6404 %
||T1||/||T2|| : 1.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.482559 |
| 3 2 | 1 1 | 11 | | 0.482559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.616943 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.164577 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.164577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.141929
Printed all double excitations greater than 0.140912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4927 %
Double Excitation Contribution : 9.5073 %
||T1||/||T2|| : 3.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.655655 |
| 3 2 | 1 1 | 11 | | -0.655655 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.093830 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.068026 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.093830 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.093830 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.068026 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.093830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.190255
Printed all double excitations greater than 0.061668
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395106 10.751378
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.395106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395105 10.751354
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.995007253266479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5554 %
Double Excitation Contribution : 49.4446 %
||T1||/||T2|| : 1.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.483551 |
| 3 2 | 1 1 | 11 | | 0.483551 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.615561 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.164270 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.164270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.142205
Printed all double excitations greater than 0.140634
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.444521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3778143028 10.2808501527
2 0.4039215396 10.9912642043
3 0.4257397967 11.5849691815
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.012297968604841
@@ 4 2 -123.986190731790160
@@ 4 3 -123.964372474672857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3879 %
Double Excitation Contribution (+/-): 1.6146 % / 43.9975 %
||T1||/||T2|| : 1.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.508671 |
| 3 2 | 1 1 | 11 | | -0.508671 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.598540 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.168199 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.168199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.147496
Printed all double excitations greater than 0.135073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9321 %
Double Excitation Contribution (+/-): 0.7151 % / 2.3528 %
||T1||/||T2|| : 5.6210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.677219 |
| 3 2 | 1 1 | 11 | | 0.677219 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046619 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.036408 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.035764 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040077 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.040077 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.036408 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.035764 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.046619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8298 %
Double Excitation Contribution (+/-): 0.8616 % / 10.3087 %
||T1||/||T2|| : 2.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.649501 |
| 3 2 | 1 1 | 11 | | -0.649501 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.249432 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.069691 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.069691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.188499
Printed all double excitations greater than 0.066844
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= 0.425740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378018 10.286404
2 0.403946 10.991936
3 0.425846 11.587865
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= 0.425846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378017 10.286378
2 0.403947 10.991951
3 0.425846 11.587864
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.964266087215009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6330 %
Double Excitation Contribution (+/-): 1.6041 % / 43.7629 %
||T1||/||T2|| : 1.0974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.509818 |
| 3 2 | 1 1 | 11 | | -0.509818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.596913 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.167790 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.167790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.147828
Printed all double excitations greater than 0.134710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9430 %
Double Excitation Contribution (+/-): 0.7132 % / 2.3438 %
||T1||/||T2|| : 5.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.677262 |
| 3 2 | 1 1 | 11 | | 0.677262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046454 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.036343 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.035701 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.039918 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.039918 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.036343 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.035701 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.046454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7804 %
Double Excitation Contribution (+/-): 0.8596 % / 10.3600 %
||T1||/||T2|| : 2.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.649330 |
| 3 2 | 1 1 | 11 | | -0.649330 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.250529 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.070030 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.070030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.188447
Printed all double excitations greater than 0.066991
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= 0.403947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378249 10.292682
2 0.403980 10.992858
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.986132175683949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9132 %
Double Excitation Contribution (+/-): 1.5916 % / 43.4952 %
||T1||/||T2|| : 1.1036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.511125 |
| 3 2 | 1 1 | 11 | | -0.511125 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.595054 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.167315 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.167315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.148207
Printed all double excitations greater than 0.134293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9560 %
Double Excitation Contribution (+/-): 0.7110 % / 2.3330 %
||T1||/||T2|| : 5.6437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.677317 |
| 3 2 | 1 1 | 11 | | 0.677317 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046272 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.036262 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.035613 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.039734 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.039734 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.036262 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.035613 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.046272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034894
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378519 10.300025
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378518 10.300005
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.011594051363943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2392 %
Double Excitation Contribution (+/-): 1.5780 % / 43.1827 %
||T1||/||T2|| : 1.1109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.512645 |
| 3 2 | 1 1 | 11 | | -0.512645 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.592874 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.166759 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.166759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.148646
Printed all double excitations greater than 0.133807
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1060588882
Total MP2 energy: -124.3671976355
Total CC2 energy: -124.3730073532
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3924282 | 10.67851 | 86128.030 | 96.77 |
| ^1A1 | 2 | 0.4089059 | 11.12689 | 89744.460 | 94.78 |
| ^1A1 | 3 | 0.4604448 | 12.52934 | 101055.950 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3421511 | 9.31041 | 75093.496 | 99.47 |
| ^3A1 | 2 | 0.3843437 | 10.45852 | 84353.684 | 98.23 |
| ^3A1 | 3 | 0.3977521 | 10.82338 | 87296.491 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2413301 | 6.56693 | 52965.844 | 97.44 |
| ^1B1 | 2 | 0.5215501 | 14.19210 | 114467.007 | 93.88 |
| ^1B1 | 3 | 0.5459713 | 14.85664 | 119826.853 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1241353 | 3.37789 | 27244.552 | 99.72 |
| ^3B1 | 2 | 0.4914214 | 13.37226 | 107854.534 | 98.08 |
| ^3B1 | 3 | 0.5224898 | 14.21767 | 114673.251 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2413301 | 6.56693 | 52965.844 | 97.44 |
| ^1B2 | 2 | 0.5215501 | 14.19210 | 114467.007 | 93.88 |
| ^1B2 | 3 | 0.5459713 | 14.85664 | 119826.853 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1241353 | 3.37789 | 27244.552 | 99.72 |
| ^3B2 | 2 | 0.4914214 | 13.37226 | 107854.534 | 98.08 |
| ^3B2 | 3 | 0.5224898 | 14.21767 | 114673.251 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4089063 | 11.12691 | 89744.562 | 93.20 |
| ^1A2 | 2 | 0.4090652 | 11.13123 | 89779.440 | 93.86 |
| ^1A2 | 3 | 0.7760287 | 21.11681 | 170318.602 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3977561 | 10.82349 | 87297.374 | 98.05 |
| ^3A2 | 2 | 0.4076329 | 11.09226 | 89465.078 | 97.81 |
| ^3A2 | 3 | 0.7768869 | 21.14017 | 170506.974 | 97.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9805791682
2 ^1A1 -123.9641015011
3 ^1A1 -123.9125625619
1 ^3A1 -124.0308562065
2 ^3A1 -123.9886636873
3 ^3A1 -123.9752552723
1 ^1B1 -124.1316772080
2 ^1B1 -123.8514572887
3 ^1B1 -123.8270360329
1 ^3B1 -124.2488720399
2 ^3B1 -123.8815859324
3 ^3B1 -123.8505175734
1 ^1B2 -124.1316772080
2 ^1B2 -123.8514572887
3 ^1B2 -123.8270360329
1 ^3B2 -124.2488720399
2 ^3B2 -123.8815859324
3 ^3B2 -123.8505175734
1 ^1A2 -123.9641010378
2 ^1A2 -123.9639421206
3 ^1A2 -123.5969786959
1 ^3A2 -123.9752512465
2 ^3A2 -123.9653744601
3 ^3A2 -123.5961204109
Total SCF energy: -124.1060588882
Total RSTAR energy: -124.3730073532
Total CCSD energy: -124.3824926208
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3979909 | 10.82988 | 87348.898 | 94.81 |
| ^1A1 | 2 | 0.4051839 | 11.02561 | 88927.582 | 80.74 |
| ^1A1 | 3 | 0.4626651 | 12.58976 | 101543.247 | 34.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3496826 | 9.51535 | 76746.453 | 99.07 |
| ^3A1 | 2 | 0.3889517 | 10.58392 | 85365.038 | 98.14 |
| ^3A1 | 3 | 0.4046731 | 11.01171 | 88815.470 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2419497 | 6.58379 | 53101.825 | 95.03 |
| ^1B1 | 2 | 0.5233299 | 14.24053 | 114857.629 | 88.50 |
| ^1B1 | 3 | 0.5403245 | 14.70298 | 118587.512 | 89.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1323030 | 3.60015 | 29037.143 | 99.51 |
| ^3B1 | 2 | 0.4998012 | 13.60028 | 109693.680 | 97.81 |
| ^3B1 | 3 | 0.5273003 | 14.34857 | 115729.031 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2419497 | 6.58379 | 53101.825 | 95.03 |
| ^1B2 | 2 | 0.5233299 | 14.24053 | 114857.629 | 88.50 |
| ^1B2 | 3 | 0.5403245 | 14.70298 | 118587.512 | 89.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1323030 | 3.60015 | 29037.143 | 99.51 |
| ^3B2 | 2 | 0.4998012 | 13.60028 | 109693.680 | 97.81 |
| ^3B2 | 3 | 0.5273003 | 14.34857 | 115729.031 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4051844 | 11.02563 | 88927.699 | 72.26 |
| ^1A2 | 2 | 0.4177504 | 11.36757 | 91685.618 | 93.84 |
| ^1A2 | 3 | 0.4626648 | 12.58975 | 101543.192 | 23.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3971007 | 10.80566 | 87153.534 | 83.54 |
| ^3A2 | 2 | 0.4046713 | 11.01167 | 88815.084 | 98.02 |
| ^3A2 | 3 | 0.4445214 | 12.09604 | 97561.179 | 70.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9845017526
2 ^1A1 -123.9773087379
3 ^1A1 -123.9198275392
1 ^3A1 -124.0328100462
2 ^3A1 -123.9935408847
3 ^3A1 -123.9778195579
1 ^1B1 -124.1405428992
2 ^1B1 -123.8591627535
3 ^1B1 -123.8421681544
1 ^3B1 -124.2501896618
2 ^3B1 -123.8826914348
3 ^3B1 -123.8551923512
1 ^1B2 -124.1405428992
2 ^1B2 -123.8591627535
3 ^1B2 -123.8421681544
1 ^3B2 -124.2501896618
2 ^3B2 -123.8826914348
3 ^3B2 -123.8551923512
1 ^1A2 -123.9773082056
2 ^1A2 -123.9647422029
3 ^1A2 -123.9198277922
1 ^3A2 -123.9853918973
2 ^3A2 -123.9778213204
3 ^3A2 -123.9379711794
Total SCF energy: -124.1060588882
Total RSTAR energy: -124.3824926208
Total CC3 energy: -124.3901122714
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3898441 | 10.60820 | 85560.894 | 93.38 |
| ^1A1 | 2 | 0.3951050 | 10.75135 | 86715.515 | 63.30 |
| ^1A1 | 3 | 0.4397404 | 11.96594 | 96511.857 | 55.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3428144 | 9.32846 | 75239.072 | 98.81 |
| ^3A1 | 2 | 0.3897883 | 10.60668 | 85548.645 | 97.19 |
| ^3A1 | 3 | 0.4039828 | 10.99293 | 88663.975 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2399313 | 6.52886 | 52658.840 | 94.47 |
| ^1B1 | 2 | 0.5110973 | 13.90767 | 112172.891 | 77.18 |
| ^1B1 | 3 | 0.5361344 | 14.58896 | 117667.893 | 84.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1323665 | 3.60188 | 29051.099 | 99.42 |
| ^3B1 | 2 | 0.4907038 | 13.35273 | 107697.041 | 87.78 |
| ^3B1 | 3 | 0.5149777 | 14.01326 | 113024.541 | 76.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2399313 | 6.52886 | 52658.840 | 94.47 |
| ^1B2 | 2 | 0.5110973 | 13.90767 | 112172.891 | 77.18 |
| ^1B2 | 3 | 0.5361344 | 14.58896 | 117667.893 | 84.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1323665 | 3.60188 | 29051.099 | 99.42 |
| ^3B2 | 2 | 0.4907038 | 13.35273 | 107697.041 | 87.78 |
| ^3B2 | 3 | 0.5149777 | 14.01326 | 113024.541 | 76.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3951050 | 10.75135 | 86715.527 | 50.56 |
| ^1A2 | 2 | 0.4152448 | 11.29939 | 91135.695 | 90.49 |
| ^1A2 | 3 | 0.4397388 | 11.96590 | 96511.508 | 42.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3785182 | 10.30000 | 83075.146 | 55.24 |
| ^3A2 | 2 | 0.4039801 | 10.99286 | 88663.382 | 96.96 |
| ^3A2 | 3 | 0.4258462 | 11.58786 | 93462.433 | 88.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0002681513
2 ^1A1 -123.9950073103
3 ^1A1 -123.9503718888
1 ^3A1 -124.0472978325
2 ^3A1 -124.0003239589
3 ^3A1 -123.9861294748
1 ^1B1 -124.1501809384
2 ^1B1 -123.8790149701
3 ^1B1 -123.8539778997
1 ^3B1 -124.2577457228
2 ^3B1 -123.8994084434
3 ^3B1 -123.8751345657
1 ^1B2 -124.1501809384
2 ^1B2 -123.8790149701
3 ^1B2 -123.8539778997
1 ^3B2 -124.2577457228
2 ^3B2 -123.8994084434
3 ^3B2 -123.8751345657
1 ^1A2 -123.9950072533
2 ^1A2 -123.9748674872
3 ^1A2 -123.9503734820
1 ^3A2 -124.0115940514
2 ^3A2 -123.9861321757
3 ^3A2 -123.9642660872
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1651.453 219.855
Date and time (Linux) : Wed Oct 9 15:36:36 2019
Host name : nazare022.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 minutes 32 seconds
Total wall time used in DALTON: 3 minutes 40 seconds
Date and time (Linux) : Wed Oct 9 15:36:36 2019
Host name : nazare022.cluster
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