loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
9aa3b73aa9
BSE-PES/Data/diatomics/BF/DZ-FC/bf_bf-28.out

8349 lines
338 KiB
Plaintext
Raw Normal View History

revision
2020-03-20 00:05:50 +01:00
************************************************************************
*************** 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 15:38:49 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.02727119 Isotope 1
5 : 0.00000000 0.00000000 -1.77272881 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 -1.7727288069
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0272711931
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.302504 0.000000 1.000000 0.000000
IC 15.302504 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 33025.90 MHz ( 1.101626 cm-1)
@ Nuclear repulsion energy : 16.071428571429 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 0.38179670 0.97043036 3.23700726
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383811 -7.698520 -1.682706 -0.799835 -0.414014
-0.206214
Huckel EWMO eigenvalues for symmetry : 2
-0.754423 -0.285477
Huckel EWMO eigenvalues for symmetry : 3
-0.754423 -0.285477
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:38:49 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.975530810 1.24D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.995021
@ MULPOP B 0.47; F -0.47;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.068227844 4.30D-01 -9.27D-02 5 1 1 0
Virial theorem: -V/T = 2.007993
@ MULPOP B 0.28; F -0.28;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.078906617 1.66D-01 -1.07D-02 5 1 1 0
Virial theorem: -V/T = 2.001417
@ MULPOP B 0.34; F -0.34;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.081084087 4.71D-02 -2.18D-03 5 1 1 0
Virial theorem: -V/T = 2.003358
@ MULPOP B 0.33; F -0.33;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.081458882 1.58D-02 -3.75D-04 5 1 1 0
Virial theorem: -V/T = 2.003121
@ MULPOP B 0.33; F -0.33;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.081511974 2.50D-03 -5.31D-05 5 1 1 0
Virial theorem: -V/T = 2.003114
@ MULPOP B 0.33; F -0.33;
-----------------------------------------------------------------------------
@ 7 -124.081512990 2.59D-04 -1.02D-06 5 1 1 0
Virial theorem: -V/T = 2.003127
@ MULPOP B 0.33; F -0.33;
-----------------------------------------------------------------------------
@ 8 -124.081513002 3.60D-05 -1.20D-08 5 1 1 0
Virial theorem: -V/T = 2.003125
@ MULPOP B 0.33; F -0.33;
-----------------------------------------------------------------------------
@ 9 -124.081513002 4.83D-06 -1.16D-10 5 1 1 0
Virial theorem: -V/T = 2.003125
@ MULPOP B 0.33; F -0.33;
-----------------------------------------------------------------------------
@ 10 -124.081513002 3.90D-07 -1.19D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.081513002139 3.90D-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 -26.32583427 -7.76392455 -1.59589570 -0.75794786 -0.43074617
0.22114818 0.42934274 0.56259543 0.87156326 1.09022550
1.62088206 1.67903974 2.29271799 3.97191901 4.28478819
8.10506619
2 B1 -0.66278766 0.07022958 0.45901321 0.95692374 1.56763944
4.07691923
3 B2 -0.66278766 0.07022958 0.45901321 0.95692374 1.56763944
4.07691923
4 A2 0.87156326 3.97191901
E(LUMO) : 0.07022958 au (symmetry 3)
- E(HOMO) : -0.43074617 au (symmetry 1)
------------------------------------------
gap : 0.50097575 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.081513002139
@ Nuclear repulsion: 16.071428571429
@ Electronic energy: -140.152941573568
@ Final gradient norm: 0.000000390079
Date and time (Linux) : Wed Oct 9 15:38:49 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 1.0002 -0.0107 -0.0065 -0.0031 -0.0572 0.6008
2 B :s 0.0004 0.0028 0.1275 -0.5359 -0.8245 0.0269 2.6298
3 B :s 0.0002 0.0015 -0.0501 0.2257 -0.0980 0.5824 -3.5316
4 B :pz 0.0007 0.0060 0.1103 -0.2636 0.4774 0.3298 -0.5446
5 B :pz 0.0001 -0.0032 -0.0452 0.1503 -0.0980 0.9295 0.5653
6 B :dxx -0.0001 -0.0012 -0.0073 0.0067 -0.0066 0.0005 0.1769
7 B :dyy -0.0001 -0.0012 -0.0073 0.0067 -0.0066 0.0005 0.1769
8 B :dzz 0.0002 0.0003 0.0141 -0.0273 0.0276 -0.0100 0.1956
9 F :s 1.0005 0.0003 -0.0051 0.0033 -0.0005 0.0311 0.0024
10 F :s 0.0034 0.0015 0.9438 0.2125 0.0654 -0.2029 0.0536
11 F :s -0.0020 -0.0037 -0.0091 0.0678 0.0230 -0.6509 0.0692
12 F :pz -0.0010 -0.0011 -0.0691 0.8089 -0.3113 0.2284 0.0722
13 F :pz 0.0012 0.0026 0.0092 -0.0184 -0.0136 0.1373 0.0280
14 F :dxx -0.0005 0.0002 -0.0017 0.0023 -0.0014 0.0148 -0.0012
15 F :dyy -0.0005 0.0002 -0.0017 0.0023 -0.0014 0.0148 -0.0012
16 F :dzz -0.0006 0.0001 0.0043 -0.0123 0.0023 0.0121 -0.0006
Orbital 8 9 10 11 12 13 14
1 B :s -0.2497 0.0000 -0.1768 0.1402 0.1787 0.1186 0.0000
2 B :s -1.2893 -0.0000 -1.0470 -0.7262 2.1633 0.4225 0.0000
3 B :s 1.3602 -0.0000 0.2140 -0.9146 -0.0905 0.2620 -0.0000
4 B :pz -1.5842 -0.0000 -1.1147 0.6528 -0.2410 1.1285 -0.0000
5 B :pz 1.5980 0.0000 0.3282 -0.5165 -0.1231 0.0528 0.0000
6 B :dxx -0.1065 -0.4996 0.3850 0.5732 -0.4681 -0.0605 -0.0286
7 B :dyy -0.1065 0.4996 0.3850 0.5732 -0.4681 -0.0605 0.0286
8 B :dzz 0.1345 0.0000 -0.6864 0.4379 -0.9598 0.4482 -0.0000
9 F :s 0.0434 -0.0000 0.0250 -0.0882 -0.0543 0.7278 0.0000
10 F :s 0.2151 -0.0000 0.4078 -0.4159 -0.1482 2.8856 0.0000
11 F :s -0.4661 0.0000 0.6239 0.4416 0.7813 -4.7932 -0.0000
12 F :pz -0.5114 0.0000 0.1188 -1.0053 -0.8399 -0.2730 0.0000
13 F :pz 0.0524 -0.0000 -1.0833 1.5872 0.6027 1.1484 -0.0000
14 F :dxx 0.0200 -0.0082 0.0132 -0.0278 -0.0224 0.1126 0.5003
15 F :dyy 0.0200 0.0082 0.0132 -0.0278 -0.0224 0.1126 -0.5003
16 F :dzz -0.0077 0.0000 -0.0032 -0.0145 0.0123 0.2222 -0.0000
Orbital 15
1 B :s -0.1534
2 B :s -0.6836
3 B :s 0.4327
4 B :pz -0.8416
5 B :pz 0.3234
6 B :dxx 0.0426
7 B :dyy 0.0426
8 B :dzz -0.2812
9 F :s -0.2059
10 F :s -0.8324
11 F :s 1.3981
12 F :pz 0.1314
13 F :pz -0.6512
14 F :dxx -0.2959
15 F :dyy -0.2959
16 F :dzz 0.5953
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1530 -0.6876 1.6729 -0.0479 -0.1134 0.1279
2 B :px 0.0144 -0.3801 -1.7918 0.1333 -0.2176 -0.0236
3 B :dxz -0.0418 0.0011 0.0262 1.0413 -0.4092 0.2360
4 F :px -0.9295 0.2657 -0.0386 -0.3778 -1.3166 0.0869
5 F :px -0.0266 0.0942 0.0609 0.0032 1.8620 -0.2070
6 F :dxz 0.0129 0.0057 -0.0122 -0.0288 0.0392 1.0143
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1530 -0.6876 1.6729 -0.0479 -0.1134 0.1279
2 B :py 0.0144 -0.3801 -1.7918 0.1333 -0.2176 -0.0236
3 B :dyz -0.0418 0.0011 0.0262 1.0413 -0.4092 0.2360
4 F :py -0.9295 0.2657 -0.0386 -0.3778 -1.3166 0.0869
5 F :py -0.0266 0.0942 0.0609 0.0032 1.8620 -0.2070
6 F :dyz 0.0129 0.0057 -0.0122 -0.0288 0.0392 1.0143
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9992 -0.0572
2 F :dxy -0.0165 1.0007
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:38:49 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3258
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7639
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.3402978151941625
Iter. 1: Coupled cluster CC2 energy : -124.3397614992991151
Iter. 2: Coupled cluster CC2 energy : -124.3452473402629437
Iter. 3: Coupled cluster CC2 energy : -124.3481476740149532
Iter. 4: Coupled cluster CC2 energy : -124.3483751277963592
Iter. 5: Coupled cluster CC2 energy : -124.3483636906101424
Iter. 6: Coupled cluster CC2 energy : -124.3483709248790774
Iter. 7: Coupled cluster CC2 energy : -124.3483759817270027
Iter. 8: Coupled cluster CC2 energy : -124.3483742929141300
Iter. 9: Coupled cluster CC2 energy : -124.3483741627667172
Iter. 10: Coupled cluster CC2 energy : -124.3483743371221522
Iter. 11: Coupled cluster CC2 energy : -124.3483743287237928
CC2 energy converged to within 0.10D-07 is -124.348374328724
Final 2-norm of the CC vector function: 9.50257713D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0815130021
Total MP2 energy: -124.3402978152
Total CC2 energy: -124.3483743287
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3272284480 8.9043390241
2 0.3405141308 9.2658608420
3 0.4099952557 11.1565384272
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.021145880680379
@@ 1 2 -124.007860197929688
@@ 1 3 -123.938379073018879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5583 %
Double Excitation Contribution : 6.4417 %
||T1||/||T2|| : 3.8110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.672680 |
| 3 3 | 1 1 | 39 | | 0.672680 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | 0.056525 |
| 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | -0.056525 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.100267 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.100267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193451
Printed all double excitations greater than 0.050761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9407 %
Double Excitation Contribution : 8.0593 %
||T1||/||T2|| : 3.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.381958 |
| 2 2 | 1 1 | 34 | | 0.602989 |
| 3 3 | 1 1 | 39 | | 0.602989 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.092304 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.154260 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191771
Printed all double excitations greater than 0.056778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4963 %
Double Excitation Contribution : 4.5037 %
||T1||/||T2|| : 4.6048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.853512 |
| 2 2 | 1 1 | 34 | | 0.317614 |
| 3 3 | 1 1 | 39 | | 0.317614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.063965 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.046594 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.046594 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052390 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.087557 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042444
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3086684193 8.3992949516
2 0.3185954271 8.6694225756
3 0.3205603380 8.7228905204
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.039705909404688
@@ 1 2 -124.029778901577757
@@ 1 3 -124.027813990702441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9102 %
Double Excitation Contribution (+/-): 1.1364 % / 0.9534 %
||T1||/||T2|| : 6.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.323146 |
| 2 2 | 1 1 | 34 | | 0.644511 |
| 3 3 | 1 1 | 39 | | 0.644511 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.070408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0812 %
Double Excitation Contribution (+/-): 0.3554 % / 0.5633 %
||T1||/||T2|| : 10.3847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.856667 |
| 1 1 | 3 3 | 25 | | -0.263452 |
| 2 2 | 1 1 | 34 | | 0.292489 |
| 3 3 | 1 1 | 39 | | 0.292489 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.019921 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.019921 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.032313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4800 %
Double Excitation Contribution (+/-): 0.6998 % / 1.8202 %
||T1||/||T2|| : 6.2196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.685962 |
| 3 3 | 1 1 | 39 | | 0.685962 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.084448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031749
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2280473145 6.2054830917
2 0.4528579676 12.3228921496
3 0.4910733480 13.3627855476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.120327014269776
@@ 2 2 -123.895516361097904
@@ 2 3 -123.857300980728581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9296 %
Double Excitation Contribution : 3.0704 %
||T1||/||T2|| : 5.6186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.038988 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.047028 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050657 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.037275 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045928 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.054816 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.043048 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0351 %
Double Excitation Contribution : 6.9649 %
||T1||/||T2|| : 3.6548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.203337 |
| 2 1 | 1 2 | 6 | | 0.909825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.069789 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090217 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.096741 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.077485 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.057394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.192909
Printed all double excitations greater than 0.052782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7615 %
Double Excitation Contribution : 6.2385 %
||T1||/||T2|| : 3.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.929742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.062889 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.121839 |
| 2 1 1 1 | 5 3 2 3 | 10 25 | 682 | 0.053873 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.099771 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.061623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.193661
Printed all double excitations greater than 0.049954
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1147920925 3.1236517332
2 0.4127220659 11.2307387083
3 0.4665643266 12.6958611496
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.233582236225558
@@ 2 2 -123.935652262782426
@@ 2 3 -123.881810002131445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6721 %
Double Excitation Contribution (+/-): 0.0761 % / 0.2518 %
||T1||/||T2|| : 17.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963821 |
| 2 1 | 2 3 | 12 | | -0.250115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.013537 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.014992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199672
Printed all double excitations greater than 0.011452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6946 %
Double Excitation Contribution (+/-): 0.6800 % / 1.6254 %
||T1||/||T2|| : 6.5098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.950723 |
| 2 1 | 2 2 | 7 | | -0.207586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.033515 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046197 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049760 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197681
Printed all double excitations greater than 0.030367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0629 %
Double Excitation Contribution (+/-): 0.5334 % / 1.4037 %
||T1||/||T2|| : 7.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.957574 |
| 1 2 | 3 1 | 18 | | -0.199442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | 0.031642 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.055733 |
| 2 1 1 1 | 5 3 2 3 | 10 25 | (-) 682 | -0.027959 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.042908 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.049797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027836
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2280473145 6.2054830917
2 0.4528579676 12.3228921496
3 0.4910733480 13.3627855476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.120327014269776
@@ 3 2 -123.895516361097904
@@ 3 3 -123.857300980728581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9296 %
Double Excitation Contribution : 3.0704 %
||T1||/||T2|| : 5.6186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.038988 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.054816 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050657 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.037275 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.045928 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.047028 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.043048 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0351 %
Double Excitation Contribution : 6.9649 %
||T1||/||T2|| : 3.6548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.203337 |
| 3 1 | 1 2 | 6 | | 0.909825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.069789 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.096741 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.057394 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.090217 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.077485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.192909
Printed all double excitations greater than 0.052782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7615 %
Double Excitation Contribution : 6.2385 %
||T1||/||T2|| : 3.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.929742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.099771 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.121839 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.062889 |
| 4 1 2 1 | 2 6 1 3 | 17 28 | 773 | 0.053873 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.061623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.193661
Printed all double excitations greater than 0.049954
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1147920925 3.1236517332
2 0.4127220659 11.2307387083
3 0.4665643266 12.6958611496
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.233582236225573
@@ 3 2 -123.935652262782426
@@ 3 3 -123.881810002131431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6721 %
Double Excitation Contribution (+/-): 0.0761 % / 0.2518 %
||T1||/||T2|| : 17.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963821 |
| 3 1 | 2 3 | 12 | | -0.250115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.014992 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.013537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199672
Printed all double excitations greater than 0.011452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6946 %
Double Excitation Contribution (+/-): 0.6800 % / 1.6254 %
||T1||/||T2|| : 6.5098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.950723 |
| 3 1 | 2 2 | 7 | | -0.207586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.033515 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049923 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049760 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197681
Printed all double excitations greater than 0.030367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0629 %
Double Excitation Contribution (+/-): 0.5334 % / 1.4037 %
||T1||/||T2|| : 7.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.957574 |
| 1 3 | 3 1 | 20 | | -0.199442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.049797 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.055733 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | 0.031642 |
| 4 1 2 1 | 2 6 1 3 | 17 28 | (-) 773 | -0.027959 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.042908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027836
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3272265763 8.9042880925
2 0.3283584020 8.9350866365
3 0.7139895430 19.4286437765
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.021147752383996
@@ 4 2 -124.020015926683200
@@ 4 3 -123.634384785723782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6281 %
Double Excitation Contribution : 8.3719 %
||T1||/||T2|| : 3.3083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.665706 |
| 3 2 | 1 1 | 7 | | 0.665706 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.103210 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.095253 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.095253 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.103210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191445
Printed all double excitations greater than 0.057869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3417 %
Double Excitation Contribution : 7.6583 %
||T1||/||T2|| : 3.4724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.668183 |
| 3 2 | 1 1 | 7 | | -0.668183 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.091328 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.091328 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | -0.056102 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.091328 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | 0.056102 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.091328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192189
Printed all double excitations greater than 0.055347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9458 %
Double Excitation Contribution : 9.0542 %
||T1||/||T2|| : 3.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.662722 |
| 3 2 | 2 1 | 8 | | 0.662722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.094755 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | -0.062424 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.102401 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | -0.062424 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.094755 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.102401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190731
Printed all double excitations greater than 0.060181
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3205573173 8.7228083231
2 0.3271800031 8.9030207688
3 0.7154733659 19.4690206527
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.027817011397119
@@ 4 2 -124.021194325673520
@@ 4 3 -123.632900962781392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4800 %
Double Excitation Contribution (+/-): 0.6998 % / 1.8202 %
||T1||/||T2|| : 6.2195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.685957 |
| 3 2 | 1 1 | 7 | | 0.685957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.044276 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040174 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.040174 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2309 %
Double Excitation Contribution (+/-): 0.7217 % / 2.0474 %
||T1||/||T2|| : 5.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.685749 |
| 3 2 | 1 1 | 7 | | -0.685749 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.050913 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.042694 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042694 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7097 %
Double Excitation Contribution (+/-): 0.9953 % / 2.2951 %
||T1||/||T2|| : 5.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.683710 |
| 3 2 | 2 1 | 8 | | 0.683710 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.047674 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.038867 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.051621 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.038867 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.047674 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.051621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036278
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3483743287237928
Iter. 1: Coupled cluster CCSD energy : -124.3454711126477008
Iter. 2: Coupled cluster CCSD energy : -124.3537563839601603
Iter. 3: Coupled cluster CCSD energy : -124.3571371400201002
Iter. 4: Coupled cluster CCSD energy : -124.3567704831044551
Iter. 5: Coupled cluster CCSD energy : -124.3567692134038793
Iter. 6: Coupled cluster CCSD energy : -124.3566936584260674
Iter. 7: Coupled cluster CCSD energy : -124.3566805757092055
Iter. 8: Coupled cluster CCSD energy : -124.3566786470868664
Iter. 9: Coupled cluster CCSD energy : -124.3566794869247758
Iter. 10: Coupled cluster CCSD energy : -124.3566790792411467
Iter. 11: Coupled cluster CCSD energy : -124.3566792493393081
Iter. 12: Coupled cluster CCSD energy : -124.3566792068662039
Iter. 13: Coupled cluster CCSD energy : -124.3566791908602625
Iter. 14: Coupled cluster CCSD energy : -124.3566791793830930
Iter. 15: Coupled cluster CCSD energy : -124.3566791776748914
CCSD energy converged to within 0.10D-07 is -124.356679177675
Final 2-norm of the CC vector function: 2.61310361D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0815130021
Total RSTAR energy: -124.3483743287
Total CCSD energy: -124.3566791777
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3393636765 9.2345553886
2 0.3697788989 10.0621956904
3 0.4223858692 11.4937041725
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.017315501159104
@@ 1 2 -123.986900278784887
@@ 1 3 -123.934293308444921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2048 %
Double Excitation Contribution : 8.7952 %
||T1||/||T2|| : 3.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.663482 |
| 3 3 | 1 1 | 39 | | 0.663482 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.062051 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.062051 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073149 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073149 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.097846 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.097846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191002
Printed all double excitations greater than 0.059313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0464 %
Double Excitation Contribution : 5.9536 %
||T1||/||T2|| : 3.9745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.627465 |
| 2 2 | 1 1 | 34 | | 0.499376 |
| 3 3 | 1 1 | 39 | | 0.499376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.053150 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.061648 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.061648 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052861 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.078312 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193955
Printed all double excitations greater than 0.048800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2500 %
Double Excitation Contribution : 13.7500 %
||T1||/||T2|| : 2.5045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.617579 |
| 2 2 | 1 1 | 34 | | 0.466099 |
| 3 3 | 1 1 | 39 | | 0.466099 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.177610 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.104945 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.177610 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.104945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.185742
Printed all double excitations greater than 0.074162
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3208125118 8.7297525181
2 0.3251209212 8.8469903016
3 0.3340275275 9.0893513864
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.035866665869008
@@ 1 2 -124.031558256470561
@@ 1 3 -124.022651650214712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9752 %
Double Excitation Contribution (+/-): 0.9226 % / 1.1022 %
||T1||/||T2|| : 6.9561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.235431 |
| 2 2 | 1 1 | 34 | | 0.663869 |
| 3 3 | 1 1 | 39 | | 0.663869 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.037466 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.037466 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7050 %
Double Excitation Contribution (+/-): 0.2358 % / 1.0591 %
||T1||/||T2|| : 8.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.857183 |
| 1 1 | 3 3 | 25 | | -0.267069 |
| 2 2 | 1 1 | 34 | | 0.284741 |
| 3 3 | 1 1 | 39 | | 0.284741 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.024980 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031550 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031550 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.022856 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.022856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6993 %
Double Excitation Contribution (+/-): 0.6265 % / 1.6742 %
||T1||/||T2|| : 6.5165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.686253 |
| 3 3 | 1 1 | 39 | | 0.686253 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.034811 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.033135 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.034811 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.033135 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.058331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197686
Printed all double excitations greater than 0.030336
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2294725707 6.2442662860
2 0.4575172809 12.4496785130
3 0.4932996627 13.4233666519
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.127206607011814
@@ 2 2 -123.899161896784804
@@ 2 3 -123.863379514993468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5895 %
Double Excitation Contribution : 5.4105 %
||T1||/||T2|| : 4.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.940303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.105924 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.073108 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064930 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056397 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3282 %
Double Excitation Contribution : 11.6718 %
||T1||/||T2|| : 2.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.258738 |
| 2 1 | 1 2 | 6 | | 0.875578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083294 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.127775 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.074923 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.071779 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.154345 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.081262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.187966
Printed all double excitations greater than 0.068328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0351 %
Double Excitation Contribution : 7.9649 %
||T1||/||T2|| : 3.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.899662 |
| 1 2 | 3 1 | 18 | | -0.200933 |
| 2 1 | 1 2 | 6 | | -0.218977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.094606 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.069588 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.105726 |
| 1 1 2 1 | 11 2 1 3 | 26 24 | 670 | 0.070723 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.079396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056444
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1236347374 3.3642723400
2 0.4194608467 11.4141102605
3 0.4667128851 12.6999036310
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.233044440315822
@@ 2 2 -123.937218330979732
@@ 2 3 -123.889966292619036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4597 %
Double Excitation Contribution (+/-): 0.0731 % / 0.4672 %
||T1||/||T2|| : 13.5680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.962731 |
| 2 1 | 2 3 | 12 | | -0.250703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.024116 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021162 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3105 %
Double Excitation Contribution (+/-): 0.5317 % / 2.1578 %
||T1||/||T2|| : 6.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.945116 |
| 2 1 | 2 2 | 7 | | -0.210350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.049442 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040435 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.041034 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.034257 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.037667 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.040683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197292
Printed all double excitations greater than 0.032799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7235 %
Double Excitation Contribution (+/-): 0.3312 % / 1.9452 %
||T1||/||T2|| : 6.5519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.945519 |
| 1 2 | 3 1 | 18 | | -0.230434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.034987 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.046039 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.037724 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032756 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.043506 |
| 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | -0.034131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030176
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2294725707 6.2442662860
2 0.4575172809 12.4496785130
3 0.4932996627 13.4233666519
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.127206607011814
@@ 3 2 -123.899161896784804
@@ 3 3 -123.863379514993468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5895 %
Double Excitation Contribution : 5.4105 %
||T1||/||T2|| : 4.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.940303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.105924 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.073108 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064930 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056397 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3282 %
Double Excitation Contribution : 11.6718 %
||T1||/||T2|| : 2.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.258738 |
| 3 1 | 1 2 | 6 | | 0.875578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083294 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.127775 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.074923 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.071779 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.081262 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.154345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.187966
Printed all double excitations greater than 0.068328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0351 %
Double Excitation Contribution : 7.9649 %
||T1||/||T2|| : 3.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.899662 |
| 1 3 | 3 1 | 20 | | -0.200933 |
| 3 1 | 1 2 | 6 | | -0.218977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.069588 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.094606 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.105726 |
| 1 1 3 1 | 11 5 1 3 | 28 27 | 756 | 0.070723 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.079396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056444
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1236347374 3.3642723400
2 0.4194608467 11.4141102605
3 0.4667128851 12.6999036310
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.233044440315822
@@ 3 2 -123.937218330979732
@@ 3 3 -123.889966292619036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4597 %
Double Excitation Contribution (+/-): 0.0731 % / 0.4672 %
||T1||/||T2|| : 13.5680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.962731 |
| 3 1 | 2 3 | 12 | | -0.250703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.024116 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021162 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3105 %
Double Excitation Contribution (+/-): 0.5317 % / 2.1578 %
||T1||/||T2|| : 6.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.945116 |
| 3 1 | 2 2 | 7 | | -0.210350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.049442 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.034257 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040435 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.041034 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.040683 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.037667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197292
Printed all double excitations greater than 0.032799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7235 %
Double Excitation Contribution (+/-): 0.3312 % / 1.9452 %
||T1||/||T2|| : 6.5519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.945519 |
| 1 3 | 3 1 | 20 | | -0.230434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.034987 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.037724 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.046039 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.032756 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.043506 |
| 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | -0.034131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030176
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3393610446 9.2344837692
2 0.3441895465 9.3658739916
3 0.4352130090 11.8427484017
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.017318133121563
@@ 4 2 -124.012489631147659
@@ 4 3 -123.921466168651861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5251 %
Double Excitation Contribution : 11.4749 %
||T1||/||T2|| : 2.7775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.653663 |
| 3 2 | 1 1 | 7 | | 0.653663 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.192808 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075838 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.068295 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.068295 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.188176
Printed all double excitations greater than 0.067749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2281 %
Double Excitation Contribution : 6.7719 %
||T1||/||T2|| : 3.7104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.671183 |
| 3 2 | 1 1 | 7 | | -0.671183 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.066242 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.063230 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.066242 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.066242 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.063230 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.066242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193109
Printed all double excitations greater than 0.052046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9966 %
Double Excitation Contribution : 92.0034 %
||T1||/||T2|| : 0.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.148542 |
| 3 2 | 1 1 | 7 | | 0.148542 |
| 4 1 | 1 3 | 5 | | 0.185346 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.896634 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.218994 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.218994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.056557
Printed all double excitations greater than 0.191837
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3340281547 9.0893684546
2 0.3367304854 9.1629026147
3 0.4079389225 11.1005827534
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.022651022971189
@@ 4 2 -124.019948692226777
@@ 4 3 -123.948740255211391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6994 %
Double Excitation Contribution (+/-): 0.6264 % / 1.6742 %
||T1||/||T2|| : 6.5166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.686255 |
| 3 2 | 1 1 | 7 | | 0.686255 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032065 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.034808 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.033139 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.034808 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.033139 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197686
Printed all double excitations greater than 0.030336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5298 %
Double Excitation Contribution (+/-): 0.6770 % / 3.7931 %
||T1||/||T2|| : 4.6228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.679387 |
| 3 2 | 1 1 | 7 | | -0.679387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.129110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4959 %
Double Excitation Contribution (+/-): 1.8756 % / 71.6284 %
||T1||/||T2|| : 0.6004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.357974 |
| 3 2 | 1 1 | 7 | | -0.357974 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.784297 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.203848 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.203848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.102948
Printed all double excitations greater than 0.171469
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3566791776748914
Iter. 1: Coupled cluster CC3 energy : -124.3654533000025708
Iter. 2: Coupled cluster CC3 energy : -124.3647466544785800
Iter. 3: Coupled cluster CC3 energy : -124.3654692535657063
Iter. 4: Coupled cluster CC3 energy : -124.3656555097947916
Iter. 5: Coupled cluster CC3 energy : -124.3656632615101927
Iter. 6: Coupled cluster CC3 energy : -124.3656531774114882
Iter. 7: Coupled cluster CC3 energy : -124.3656537238339013
Iter. 8: Coupled cluster CC3 energy : -124.3656534447219144
Iter. 9: Coupled cluster CC3 energy : -124.3656534553004889
Iter. 10: Coupled cluster CC3 energy : -124.3656534404968284
Iter. 11: Coupled cluster CC3 energy : -124.3656534132059051
Iter. 12: Coupled cluster CC3 energy : -124.3656534086338183
CC3 energy converged to within 0.10D-07 is -124.365653408634
Final 2-norm of the CC vector function: 1.11256205D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0815130021
Total RSTAR energy: -124.3566791777
Total CC3 energy: -124.3656534086
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.422386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3314568141 9.0193987173
2 0.3545571682 9.6479913292
3 0.4021677358 10.9435407757
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.034196594540262
@@ 1 2 -124.011096240398771
@@ 1 3 -123.963485672832505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2066 %
Double Excitation Contribution : 13.7934 %
||T1||/||T2|| : 2.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.643362 |
| 3 3 | 1 1 | 39 | | 0.643362 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.087920 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.087920 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.112076 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.112076 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.124444 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.124444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.185695
Printed all double excitations greater than 0.074279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1321 %
Double Excitation Contribution : 10.8679 %
||T1||/||T2|| : 2.8638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.612671 |
| 2 2 | 1 1 | 34 | | 0.483499 |
| 3 3 | 1 1 | 39 | | 0.483499 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.089865 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.089865 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.089925 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.156033 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.089925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.188820
Printed all double excitations greater than 0.065933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1213 %
Double Excitation Contribution : 84.8787 %
||T1||/||T2|| : 0.4221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.207483 |
| 2 2 | 1 1 | 34 | | -0.227656 |
| 3 3 | 1 1 | 39 | | 0.227656 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.572260 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.267163 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.572260 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.267163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.077772
Printed all double excitations greater than 0.184259
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= 0.402168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331595 9.023168
2 0.354806 9.654755
3 0.402472 10.951820
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= 0.402472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331595 9.023159
2 0.354804 9.654699
3 0.402468 10.951698
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.963185885232861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2767 %
Double Excitation Contribution : 13.7233 %
||T1||/||T2|| : 2.5074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.643641 |
| 3 3 | 1 1 | 39 | | 0.643641 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.087645 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.087645 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.111550 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.111550 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.124064 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.124064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.185771
Printed all double excitations greater than 0.074090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2172 %
Double Excitation Contribution : 10.7828 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.612558 |
| 2 2 | 1 1 | 34 | | 0.484020 |
| 3 3 | 1 1 | 39 | | 0.484020 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.089521 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.089521 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.089384 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.154761 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.089384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1089 %
Double Excitation Contribution : 84.8911 %
||T1||/||T2|| : 0.4219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.207789 |
| 2 2 | 1 1 | 34 | | -0.227403 |
| 3 3 | 1 1 | 39 | | 0.227403 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.572441 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.267349 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.572441 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.267349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.077740
Printed all double excitations greater than 0.184273
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= 0.354804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331910 9.031733
2 0.355357 9.669756
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= 0.355357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331910 9.031726
2 0.355354 9.669665
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.010299753680698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4333 %
Double Excitation Contribution : 13.5667 %
||T1||/||T2|| : 2.5241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.644269 |
| 3 3 | 1 1 | 39 | | 0.644269 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.086895 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.086895 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.110402 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.110402 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.123276 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.123276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.185939
Printed all double excitations greater than 0.073666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4140 %
Double Excitation Contribution : 10.5860 %
||T1||/||T2|| : 2.9063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.612927 |
| 2 2 | 1 1 | 34 | | 0.484823 |
| 3 3 | 1 1 | 39 | | 0.484823 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.088694 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.088694 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.088100 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.151847 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.088100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.189118
Printed all double excitations greater than 0.065072
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332058 9.035756
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332058 9.035754
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.033595533982805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5021 %
Double Excitation Contribution : 13.4979 %
||T1||/||T2|| : 2.5315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.644549 |
| 3 3 | 1 1 | 39 | | 0.644549 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.086570 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.086570 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.109863 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.109863 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.122985 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.122985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.186013
Printed all double excitations greater than 0.073479
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.334028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3170728539 8.6279912498
2 0.3200740946 8.7096591625
3 0.3299714319 8.9789794129
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.048580554741889
@@ 1 2 -124.045579314081749
@@ 1 3 -124.035681976691819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0913 %
Double Excitation Contribution (+/-): 0.9418 % / 0.9669 %
||T1||/||T2|| : 7.1688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.780904 |
| 1 1 | 3 3 | 25 | | 0.233316 |
| 2 2 | 1 1 | 34 | | 0.386471 |
| 3 3 | 1 1 | 39 | | 0.386471 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043476 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.043476 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6101 %
Double Excitation Contribution (+/-): 1.4161 % / 1.9737 %
||T1||/||T2|| : 5.3385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.436575 |
| 2 2 | 1 1 | 34 | | 0.600058 |
| 3 3 | 1 1 | 39 | | 0.600058 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.053164 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.053164 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196581
Printed all double excitations greater than 0.036823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0139 %
Double Excitation Contribution (+/-): 1.0090 % / 2.9771 %
||T1||/||T2|| : 4.9079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.678996 |
| 3 3 | 1 1 | 39 | | 0.678996 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.046425 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.046357 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.046425 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.046357 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.098864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039931
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= 0.329971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317083 8.628263
2 0.320091 8.710127
3 0.329991 8.979512
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.035662396242742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0890 %
Double Excitation Contribution (+/-): 0.9438 % / 0.9673 %
||T1||/||T2|| : 7.1644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.780088 |
| 1 1 | 3 3 | 25 | | 0.233072 |
| 2 2 | 1 1 | 34 | | 0.387322 |
| 3 3 | 1 1 | 39 | | 0.387322 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043506 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.043506 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6145 %
Double Excitation Contribution (+/-): 1.4130 % / 1.9725 %
||T1||/||T2|| : 5.3421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.437154 |
| 2 2 | 1 1 | 34 | | 0.599853 |
| 3 3 | 1 1 | 39 | | 0.599853 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.053148 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.053148 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0180 %
Double Excitation Contribution (+/-): 1.0078 % / 2.9741 %
||T1||/||T2|| : 4.9105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.679009 |
| 3 3 | 1 1 | 39 | | 0.679009 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.046395 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.046342 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.046395 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.046342 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.098770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195978
Printed all double excitations greater than 0.039910
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= 0.320091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317130 8.629539
2 0.320118 8.710843
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.045535816649377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0857 %
Double Excitation Contribution (+/-): 0.9469 % / 0.9674 %
||T1||/||T2|| : 7.1582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.778071 |
| 1 1 | 3 3 | 25 | | 0.232464 |
| 2 2 | 1 1 | 34 | | 0.389432 |
| 3 3 | 1 1 | 39 | | 0.389432 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043561 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.043561 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198076
Printed all double excitations greater than 0.027671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6317 %
Double Excitation Contribution (+/-): 1.3995 % / 1.9688 %
||T1||/||T2|| : 5.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.441124 |
| 2 2 | 1 1 | 34 | | 0.598389 |
| 3 3 | 1 1 | 39 | | 0.598389 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.053089 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.053089 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036706
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317130 8.629548
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.048523357028714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0857 %
Double Excitation Contribution (+/-): 0.9469 % / 0.9674 %
||T1||/||T2|| : 7.1582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.778071 |
| 1 1 | 3 3 | 25 | | 0.232464 |
| 2 2 | 1 1 | 34 | | 0.389432 |
| 3 3 | 1 1 | 39 | | 0.389432 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043561 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.043561 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198076
Printed all double excitations greater than 0.027671
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.493300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2272312295 6.1832762891
2 0.4385164300 11.9326390589
3 0.4874310373 13.2636732324
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.138422179182200
@@ 2 2 -123.927136978642963
@@ 2 3 -123.878222371314394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7000 %
Double Excitation Contribution : 6.3000 %
||T1||/||T2|| : 3.8566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.938552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.052083 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112409 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076212 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065569 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062718 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.057591 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193598
Printed all double excitations greater than 0.050199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9127 %
Double Excitation Contribution : 28.0873 %
||T1||/||T2|| : 1.6001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.174921 |
| 2 1 | 1 2 | 6 | | 0.802440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.115066 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.123005 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.328196 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.192614 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.162119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.169603
Printed all double excitations greater than 0.105995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3215 %
Double Excitation Contribution : 21.6785 %
||T1||/||T2|| : 1.9008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.835988 |
| 1 2 | 3 1 | 18 | | -0.210357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.130997 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.108646 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.111526 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.146675 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.275007 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.094902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.176999
Printed all double excitations greater than 0.093120
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= 0.487431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227250 6.183785
2 0.438611 11.935223
3 0.487478 13.264947
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.878175558083825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7028 %
Double Excitation Contribution : 6.2972 %
||T1||/||T2|| : 3.8575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.938560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.052023 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112402 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076216 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065566 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062657 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.057586 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193600
Printed all double excitations greater than 0.050188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9900 %
Double Excitation Contribution : 28.0100 %
||T1||/||T2|| : 1.6032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.175270 |
| 2 1 | 1 2 | 6 | | 0.802816 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114970 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.123045 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.327610 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.192091 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.161825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.169694
Printed all double excitations greater than 0.105849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4225 %
Double Excitation Contribution : 21.5775 %
||T1||/||T2|| : 1.9064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.836452 |
| 1 2 | 3 1 | 18 | | -0.210469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.130899 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.108514 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.111024 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.146497 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.273895 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.094539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.177113
Printed all double excitations greater than 0.092903
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= 0.438611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227399 6.187853
2 0.439373 11.955940
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= 0.439373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227397 6.187797
2 0.439361 11.955628
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.926292168061465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7269 %
Double Excitation Contribution : 6.2731 %
||T1||/||T2|| : 3.8654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.938624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051454 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112317 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076200 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065555 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062115 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.057559 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193625
Printed all double excitations greater than 0.050092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6523 %
Double Excitation Contribution : 27.3477 %
||T1||/||T2|| : 1.6299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.177611 |
| 2 1 | 1 2 | 6 | | 0.806188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114500 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.124585 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.321903 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.187864 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.158718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.170473
Printed all double excitations greater than 0.104590
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227974 6.203477
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227972 6.203443
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 -124.137681077764569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8191 %
Double Excitation Contribution : 6.1809 %
||T1||/||T2|| : 3.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.938869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.111919 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076076 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065509 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.060123 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.057454 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.193721
Printed all double excitations greater than 0.049723
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.466713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1238697413 3.3706671232
2 0.4062280493 11.0540275269
3 0.4429046940 12.0520497967
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.241783667306819
@@ 2 2 -123.959425359313443
@@ 2 3 -123.922748714638601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3010 %
Double Excitation Contribution (+/-): 0.1010 % / 0.5981 %
||T1||/||T2|| : 11.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963753 |
| 2 1 | 2 3 | 12 | | -0.243617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.016772 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027464 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022034 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021786 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9974 %
Double Excitation Contribution (+/-): 3.0817 % / 8.9209 %
||T1||/||T2|| : 2.7077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.904756 |
| 2 1 | 2 2 | 7 | | -0.203574 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.146920 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.168081 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.170438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.187614
Printed all double excitations greater than 0.069290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5736 %
Double Excitation Contribution (+/-): 12.9804 % / 34.4460 %
||T1||/||T2|| : 1.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.372394 |
| 2 1 | 1 2 | 6 | | 0.572290 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.157449 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.329294 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.253982 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.427048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.145015
Printed all double excitations greater than 0.137734
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= 0.442905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123911 3.371781
2 0.406679 11.066305
3 0.443838 12.077441
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= 0.443838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123910 3.371754
2 0.406672 11.066115
3 0.443808 12.076620
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.921845762046900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3028 %
Double Excitation Contribution (+/-): 0.1006 % / 0.5966 %
||T1||/||T2|| : 11.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963745 |
| 2 1 | 2 3 | 12 | | -0.243682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.016701 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027464 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022028 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021783 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4657 %
Double Excitation Contribution (+/-): 2.9385 % / 8.5958 %
||T1||/||T2|| : 2.7694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.907178 |
| 2 1 | 2 2 | 7 | | -0.204143 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.142437 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.163954 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.165663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188112
Printed all double excitations greater than 0.067924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.7773 %
Double Excitation Contribution (+/-): 13.1841 % / 35.0386 %
||T1||/||T2|| : 1.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.385543 |
| 2 1 | 1 2 | 6 | | 0.556597 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.158954 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.332289 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.257131 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.431264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.143913
Printed all double excitations greater than 0.138885
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= 0.406672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123971 3.373433
2 0.407297 11.083127
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= 0.407297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123971 3.373418
2 0.407298 11.083131
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 -123.958355844089809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3057 %
Double Excitation Contribution (+/-): 0.1001 % / 0.5943 %
||T1||/||T2|| : 11.9591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963721 |
| 2 1 | 2 3 | 12 | | -0.243834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027430 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022017 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021768 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1514 %
Double Excitation Contribution (+/-): 2.7296 % / 8.1190 %
||T1||/||T2|| : 2.8667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.910671 |
| 2 1 | 2 2 | 7 | | -0.205099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.066008 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.135671 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.157458 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.158375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.188840
Printed all double excitations greater than 0.065875
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124369 3.384254
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124369 3.384247
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 -124.241284620001778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.0965 % / 0.5783 %
||T1||/||T2|| : 12.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.963598 |
| 2 1 | 2 3 | 12 | | -0.244690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027223 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021957 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021670 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016429
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.493300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2272312295 6.1832762891
2 0.4385164300 11.9326390589
3 0.4874310373 13.2636732324
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.138422179182214
@@ 3 2 -123.927136978642963
@@ 3 3 -123.878222371314394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7000 %
Double Excitation Contribution : 6.3000 %
||T1||/||T2|| : 3.8566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.938552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062718 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112409 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076212 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065569 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.052083 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.057591 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193598
Printed all double excitations greater than 0.050199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9127 %
Double Excitation Contribution : 28.0873 %
||T1||/||T2|| : 1.6001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.174921 |
| 3 1 | 1 2 | 6 | | 0.802440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.115066 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.123005 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.192614 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.328196 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.162119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.169603
Printed all double excitations greater than 0.105995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3215 %
Double Excitation Contribution : 21.6785 %
||T1||/||T2|| : 1.9008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.835988 |
| 1 3 | 3 1 | 20 | | -0.210357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.108646 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.130997 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.111526 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.146675 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.094902 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.275007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.176999
Printed all double excitations greater than 0.093120
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= 0.487431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227250 6.183785
2 0.438611 11.935223
3 0.487478 13.264947
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.878175558083839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7028 %
Double Excitation Contribution : 6.2972 %
||T1||/||T2|| : 3.8575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.938560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062657 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112402 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076216 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065566 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.052023 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.057586 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193600
Printed all double excitations greater than 0.050188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9900 %
Double Excitation Contribution : 28.0100 %
||T1||/||T2|| : 1.6032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.175270 |
| 3 1 | 1 2 | 6 | | 0.802816 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114970 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.123045 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.192091 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.327610 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.161825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.169694
Printed all double excitations greater than 0.105849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4225 %
Double Excitation Contribution : 21.5775 %
||T1||/||T2|| : 1.9064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.836452 |
| 1 3 | 3 1 | 20 | | -0.210469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.108514 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.130899 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.111024 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.146497 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.094539 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.273895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.177113
Printed all double excitations greater than 0.092903
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= 0.438611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227399 6.187853
2 0.439373 11.955940
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= 0.439373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227397 6.187797
2 0.439361 11.955628
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.926292168061465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7269 %
Double Excitation Contribution : 6.2731 %
||T1||/||T2|| : 3.8654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.938624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062115 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.112317 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076200 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065555 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.051454 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.057559 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193625
Printed all double excitations greater than 0.050092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6523 %
Double Excitation Contribution : 27.3477 %
||T1||/||T2|| : 1.6299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.177611 |
| 3 1 | 1 2 | 6 | | 0.806188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.114500 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.124585 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.187864 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.321903 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.158718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.170473
Printed all double excitations greater than 0.104590
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227974 6.203477
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227972 6.203443
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 -124.137681077764569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8191 %
Double Excitation Contribution : 6.1809 %
||T1||/||T2|| : 3.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.938869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.060123 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.111919 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.076076 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065509 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.057454 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.193721
Printed all double excitations greater than 0.049723
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.466713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1238697413 3.3706671232
2 0.4062280493 11.0540275269
3 0.4429046940 12.0520497967
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.241783667306819
@@ 3 2 -123.959425359313443
@@ 3 3 -123.922748714638601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3010 %
Double Excitation Contribution (+/-): 0.1010 % / 0.5981 %
||T1||/||T2|| : 11.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963753 |
| 3 1 | 2 3 | 12 | | -0.243617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027464 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022034 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021786 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.016772 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9974 %
Double Excitation Contribution (+/-): 3.0817 % / 8.9209 %
||T1||/||T2|| : 2.7077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.904756 |
| 3 1 | 2 2 | 7 | | -0.203574 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.168081 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.146920 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.170438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.187614
Printed all double excitations greater than 0.069290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5736 %
Double Excitation Contribution (+/-): 12.9804 % / 34.4460 %
||T1||/||T2|| : 1.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.372394 |
| 3 1 | 1 2 | 6 | | 0.572290 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.253982 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.157449 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.329294 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.427048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.145015
Printed all double excitations greater than 0.137734
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= 0.442905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123911 3.371781
2 0.406679 11.066305
3 0.443838 12.077441
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= 0.443838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123910 3.371754
2 0.406672 11.066115
3 0.443808 12.076620
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.921845762046900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3028 %
Double Excitation Contribution (+/-): 0.1006 % / 0.5966 %
||T1||/||T2|| : 11.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963745 |
| 3 1 | 2 3 | 12 | | -0.243682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027464 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022028 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021783 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.016701 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4657 %
Double Excitation Contribution (+/-): 2.9385 % / 8.5958 %
||T1||/||T2|| : 2.7694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.907178 |
| 3 1 | 2 2 | 7 | | -0.204143 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.163954 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.142437 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.165663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188112
Printed all double excitations greater than 0.067924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.7773 %
Double Excitation Contribution (+/-): 13.1841 % / 35.0386 %
||T1||/||T2|| : 1.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.385543 |
| 3 1 | 1 2 | 6 | | 0.556597 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.257131 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.158954 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.332289 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.431264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.143913
Printed all double excitations greater than 0.138885
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= 0.406672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123971 3.373433
2 0.407297 11.083127
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= 0.407297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123971 3.373418
2 0.407298 11.083131
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 -123.958355844089809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3057 %
Double Excitation Contribution (+/-): 0.1001 % / 0.5943 %
||T1||/||T2|| : 11.9591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963721 |
| 3 1 | 2 3 | 12 | | -0.243834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027430 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022017 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021768 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1514 %
Double Excitation Contribution (+/-): 2.7296 % / 8.1190 %
||T1||/||T2|| : 2.8667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.910671 |
| 3 1 | 2 2 | 7 | | -0.205099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.066008 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.157458 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.135671 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.158375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.188840
Printed all double excitations greater than 0.065875
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124369 3.384254
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124369 3.384247
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 -124.241284620001778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.0965 % / 0.5783 %
||T1||/||T2|| : 12.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.963598 |
| 3 1 | 2 3 | 12 | | -0.244690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.027223 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021957 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021670 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016429
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.435213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3313656994 9.0169193594
2 0.3374760848 9.1831914059
3 0.4019711536 10.9381915007
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.034287709268540
@@ 4 2 -124.028177323807526
@@ 4 3 -123.963682255078197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5278 %
Double Excitation Contribution : 18.4722 %
||T1||/||T2|| : 2.1008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.625647 |
| 3 2 | 1 1 | 7 | | 0.625647 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.242579 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.113012 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.105683 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.105683 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.113012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.180586
Printed all double excitations greater than 0.085959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9936 %
Double Excitation Contribution : 12.0064 %
||T1||/||T2|| : 2.7072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.650604 |
| 3 2 | 1 1 | 7 | | -0.650604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.107398 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.088808 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.107398 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.107398 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.088808 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.107398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.187610
Printed all double excitations greater than 0.069300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1086 %
Double Excitation Contribution : 90.8914 %
||T1||/||T2|| : 0.3166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.176771 |
| 3 2 | 1 1 | 7 | | 0.176771 |
| 4 1 | 1 3 | 5 | | 0.160825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.887802 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.207166 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.207166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.060361
Printed all double excitations greater than 0.190674
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= 0.401971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331594 9.023123
2 0.337666 9.188356
3 0.402475 10.951912
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= 0.402475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331591 9.023037
2 0.337663 9.188281
3 0.402468 10.951705
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.963185630982878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6919 %
Double Excitation Contribution : 18.3081 %
||T1||/||T2|| : 2.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.626305 |
| 3 2 | 1 1 | 7 | | 0.626305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.241430 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.112201 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.104877 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.104877 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.112201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.180767
Printed all double excitations greater than 0.085576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1148 %
Double Excitation Contribution : 11.8852 %
||T1||/||T2|| : 2.7228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.651078 |
| 3 2 | 1 1 | 7 | | -0.651078 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.106473 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.088385 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.106473 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.106473 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.088385 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.106473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.187739
Printed all double excitations greater than 0.068950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0901 %
Double Excitation Contribution : 90.9099 %
||T1||/||T2|| : 0.3162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.176378 |
| 3 2 | 1 1 | 7 | | 0.176378 |
| 4 1 | 1 3 | 5 | | 0.161191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.888116 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.207390 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.207390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.060299
Printed all double excitations greater than 0.190693
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= 0.337663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332019 9.034697
2 0.338020 9.197999
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= 0.338020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332017 9.034643
2 0.338019 9.197952
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.027634885235656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9938 %
Double Excitation Contribution : 18.0062 %
||T1||/||T2|| : 2.1339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.627519 |
| 3 2 | 1 1 | 7 | | 0.627519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.239327 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.110756 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.103439 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.103439 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.110756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.181101
Printed all double excitations greater than 0.084867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3384 %
Double Excitation Contribution : 11.6616 %
||T1||/||T2|| : 2.7523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.651955 |
| 3 2 | 1 1 | 7 | | -0.651955 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.104817 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.087467 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.104817 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.104817 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.087467 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.104817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.187977
Printed all double excitations greater than 0.068298
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332054 9.035647
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.033599463777392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0130 %
Double Excitation Contribution : 17.9870 %
||T1||/||T2|| : 2.1353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.627597 |
| 3 2 | 1 1 | 7 | | 0.627597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.239272 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.110629 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.103310 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.103310 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.110629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.181122
Printed all double excitations greater than 0.084822
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.407939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3279870075 8.9249804777
2 0.3296738314 8.9708812905
3 0.3679389619 10.0121284580
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.037666401104829
@@ 4 2 -124.035979577222108
@@ 4 3 -123.997714446738286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9034 %
Double Excitation Contribution (+/-): 1.2973 % / 8.7993 %
||T1||/||T2|| : 2.9840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.657739 |
| 3 2 | 1 1 | 7 | | -0.657739 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.223320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.189635
Printed all double excitations greater than 0.063550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9240 %
Double Excitation Contribution (+/-): 1.0263 % / 3.0497 %
||T1||/||T2|| : 4.8512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.678627 |
| 3 2 | 1 1 | 7 | | 0.678627 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.053592 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.046915 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.046918 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.047439 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.047439 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.046915 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046918 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.053592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6195 %
Double Excitation Contribution (+/-): 2.9610 % / 48.4195 %
||T1||/||T2|| : 0.9728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.483497 |
| 3 2 | 1 1 | 7 | | -0.483497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.146316 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.623823 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.157034 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.157034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.139455
Printed all double excitations greater than 0.143360
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= 0.367939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328290 8.933232
2 0.329833 8.975218
3 0.368651 10.031510
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= 0.368651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328292 8.933273
2 0.329838 8.975353
3 0.368640 10.031217
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.997012957099983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1097 %
Double Excitation Contribution (+/-): 1.2775 % / 8.6128 %
||T1||/||T2|| : 3.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.658518 |
| 3 2 | 1 1 | 7 | | -0.658518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.220291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.189852
Printed all double excitations greater than 0.062898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9734 %
Double Excitation Contribution (+/-): 1.0161 % / 3.0105 %
||T1||/||T2|| : 4.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.678827 |
| 3 2 | 1 1 | 7 | | 0.678827 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.052990 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.046619 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.046649 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.046829 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.046829 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.046619 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046649 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195932
Printed all double excitations greater than 0.040133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1339 %
Double Excitation Contribution (+/-): 2.9482 % / 48.9179 %
||T1||/||T2|| : 0.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.481103 |
| 3 2 | 1 1 | 7 | | -0.481103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.146142 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.627865 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.158145 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.158145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.138757
Printed all double excitations greater than 0.144036
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= 0.329838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328570 8.940845
2 0.329984 8.979322
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= 0.329984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328571 8.940867
2 0.329985 8.979349
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.035668402884781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2986 %
Double Excitation Contribution (+/-): 1.2599 % / 8.4415 %
||T1||/||T2|| : 3.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.659232 |
| 3 2 | 1 1 | 7 | | -0.659232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.217482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0183 %
Double Excitation Contribution (+/-): 1.0073 % / 2.9744 %
||T1||/||T2|| : 4.9107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.679013 |
| 3 2 | 1 1 | 7 | | 0.679013 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.052456 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.046364 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.046373 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.046278 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.046278 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.046364 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046373 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195978
Printed all double excitations greater than 0.039908
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328563 8.940647
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.037090667457647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2986 %
Double Excitation Contribution (+/-): 1.2599 % / 8.4415 %
||T1||/||T2|| : 3.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.659232 |
| 3 2 | 1 1 | 7 | | -0.659232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.217482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062294
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0815130021
Total MP2 energy: -124.3402978152
Total CC2 energy: -124.3483743287
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3272284 | 8.90434 | 71818.342 | 93.56 |
| ^1A1 | 2 | 0.3405141 | 9.26586 | 74734.213 | 91.94 |
| ^1A1 | 3 | 0.4099953 | 11.15654 | 89983.557 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3086684 | 8.39929 | 67744.887 | 97.91 |
| ^3A1 | 2 | 0.3185954 | 8.66942 | 69923.613 | 99.08 |
| ^3A1 | 3 | 0.3205603 | 8.72289 | 70354.861 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2280473 | 6.20548 | 50050.600 | 96.93 |
| ^1B1 | 2 | 0.4528580 | 12.32289 | 99390.835 | 93.04 |
| ^1B1 | 3 | 0.4910733 | 13.36279 | 107778.141 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1147921 | 3.12365 | 25193.952 | 99.67 |
| ^3B1 | 2 | 0.4127221 | 11.23074 | 90582.022 | 97.69 |
| ^3B1 | 3 | 0.4665643 | 12.69586 | 102399.033 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2280473 | 6.20548 | 50050.600 | 96.93 |
| ^1B2 | 2 | 0.4528580 | 12.32289 | 99390.835 | 93.04 |
| ^1B2 | 3 | 0.4910733 | 13.36279 | 107778.141 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1147921 | 3.12365 | 25193.952 | 99.67 |
| ^3B2 | 2 | 0.4127221 | 11.23074 | 90582.022 | 97.69 |
| ^3B2 | 3 | 0.4665643 | 12.69586 | 102399.033 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3272266 | 8.90429 | 71817.932 | 91.63 |
| ^1A2 | 2 | 0.3283584 | 8.93509 | 72066.339 | 92.34 |
| ^1A2 | 3 | 0.7139895 | 19.42864 | 156702.590 | 90.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3205573 | 8.72281 | 70354.198 | 97.48 |
| ^3A2 | 2 | 0.3271800 | 8.90302 | 71807.710 | 97.23 |
| ^3A2 | 3 | 0.7154734 | 19.46902 | 157028.252 | 96.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0211458807
2 ^1A1 -124.0078601979
3 ^1A1 -123.9383790730
1 ^3A1 -124.0397059094
2 ^3A1 -124.0297789016
3 ^3A1 -124.0278139907
1 ^1B1 -124.1203270143
2 ^1B1 -123.8955163611
3 ^1B1 -123.8573009807
1 ^3B1 -124.2335822362
2 ^3B1 -123.9356522628
3 ^3B1 -123.8818100021
1 ^1B2 -124.1203270143
2 ^1B2 -123.8955163611
3 ^1B2 -123.8573009807
1 ^3B2 -124.2335822362
2 ^3B2 -123.9356522628
3 ^3B2 -123.8818100021
1 ^1A2 -124.0211477524
2 ^1A2 -124.0200159267
3 ^1A2 -123.6343847857
1 ^3A2 -124.0278170114
2 ^3A2 -124.0211943257
3 ^3A2 -123.6329009628
Total SCF energy: -124.0815130021
Total RSTAR energy: -124.3483743287
Total CCSD energy: -124.3566791777
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3393637 | 9.23456 | 74481.717 | 91.20 |
| ^1A1 | 2 | 0.3697789 | 10.06220 | 81157.087 | 94.05 |
| ^1A1 | 3 | 0.4223859 | 11.49370 | 92702.982 | 86.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3208125 | 8.72975 | 70410.207 | 97.98 |
| ^3A1 | 2 | 0.3251209 | 8.84699 | 71355.794 | 98.71 |
| ^3A1 | 3 | 0.3340275 | 9.08935 | 73310.568 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2294726 | 6.24427 | 50363.407 | 94.59 |
| ^1B1 | 2 | 0.4575173 | 12.44968 | 100413.436 | 88.33 |
| ^1B1 | 3 | 0.4932997 | 13.42337 | 108266.761 | 92.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1236347 | 3.36427 | 27134.688 | 99.46 |
| ^3B1 | 2 | 0.4194608 | 11.41411 | 92061.014 | 97.31 |
| ^3B1 | 3 | 0.4667129 | 12.69990 | 102431.637 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2294726 | 6.24427 | 50363.407 | 94.59 |
| ^1B2 | 2 | 0.4575173 | 12.44968 | 100413.436 | 88.33 |
| ^1B2 | 3 | 0.4932997 | 13.42337 | 108266.761 | 92.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1236347 | 3.36427 | 27134.688 | 99.46 |
| ^3B2 | 2 | 0.4194608 | 11.41411 | 92061.014 | 97.31 |
| ^3B2 | 3 | 0.4667129 | 12.69990 | 102431.637 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3393610 | 9.23448 | 74481.139 | 88.53 |
| ^1A2 | 2 | 0.3441895 | 9.36587 | 75540.873 | 93.23 |
| ^1A2 | 3 | 0.4352130 | 11.84275 | 95518.214 | 8.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3340282 | 9.08937 | 73310.705 | 97.70 |
| ^3A2 | 2 | 0.3367305 | 9.16290 | 73903.798 | 95.53 |
| ^3A2 | 3 | 0.4079389 | 11.10058 | 89532.244 | 26.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0173155012
2 ^1A1 -123.9869002788
3 ^1A1 -123.9342933084
1 ^3A1 -124.0358666659
2 ^3A1 -124.0315582565
3 ^3A1 -124.0226516502
1 ^1B1 -124.1272066070
2 ^1B1 -123.8991618968
3 ^1B1 -123.8633795150
1 ^3B1 -124.2330444403
2 ^3B1 -123.9372183310
3 ^3B1 -123.8899662926
1 ^1B2 -124.1272066070
2 ^1B2 -123.8991618968
3 ^1B2 -123.8633795150
1 ^3B2 -124.2330444403
2 ^3B2 -123.9372183310
3 ^3B2 -123.8899662926
1 ^1A2 -124.0173181331
2 ^1A2 -124.0124896311
3 ^1A2 -123.9214661687
1 ^3A2 -124.0226510230
2 ^3A2 -124.0199486922
3 ^3A2 -123.9487402552
Total SCF energy: -124.0815130021
Total RSTAR energy: -124.3566791777
Total CC3 energy: -124.3656534086
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3320579 | 9.03575 | 72878.279 | 86.50 |
| ^1A1 | 2 | 0.3553537 | 9.66966 | 77991.112 | 89.41 |
| ^1A1 | 3 | 0.4024675 | 10.95170 | 88331.411 | 15.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3171301 | 8.62955 | 69602.001 | 98.09 |
| ^3A1 | 2 | 0.3201176 | 8.71084 | 70257.690 | 96.63 |
| ^3A1 | 3 | 0.3299910 | 8.97951 | 72424.655 | 96.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2279723 | 6.20344 | 50034.143 | 93.82 |
| ^1B1 | 2 | 0.4393612 | 11.95563 | 96428.645 | 72.65 |
| ^1B1 | 3 | 0.4874779 | 13.26495 | 106989.021 | 78.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1243688 | 3.38425 | 27295.794 | 99.33 |
| ^3B1 | 2 | 0.4072976 | 11.08313 | 89391.482 | 89.15 |
| ^3B1 | 3 | 0.4438076 | 12.07662 | 97404.519 | 51.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2279723 | 6.20344 | 50034.143 | 93.82 |
| ^1B2 | 2 | 0.4393612 | 11.95563 | 96428.645 | 72.65 |
| ^1B2 | 3 | 0.4874779 | 13.26495 | 106989.021 | 78.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1243688 | 3.38425 | 27295.794 | 99.33 |
| ^3B2 | 2 | 0.4072976 | 11.08313 | 89391.482 | 89.15 |
| ^3B2 | 3 | 0.4438076 | 12.07662 | 97404.519 | 51.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3320539 | 9.03565 | 72877.416 | 82.01 |
| ^1A2 | 2 | 0.3380185 | 9.19795 | 74186.490 | 88.34 |
| ^1A2 | 3 | 0.4024678 | 10.95171 | 88331.466 | 9.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3285627 | 8.94065 | 72111.186 | 90.30 |
| ^3A2 | 2 | 0.3299850 | 8.97935 | 72423.337 | 96.02 |
| ^3A2 | 3 | 0.3686405 | 10.03122 | 80907.226 | 48.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0335955340
2 ^1A1 -124.0102997537
3 ^1A1 -123.9631858852
1 ^3A1 -124.0485233570
2 ^3A1 -124.0455358166
3 ^3A1 -124.0356623962
1 ^1B1 -124.1376810778
2 ^1B1 -123.9262921681
3 ^1B1 -123.8781755581
1 ^3B1 -124.2412846200
2 ^3B1 -123.9583558441
3 ^3B1 -123.9218457620
1 ^1B2 -124.1376810778
2 ^1B2 -123.9262921681
3 ^1B2 -123.8781755581
1 ^3B2 -124.2412846200
2 ^3B2 -123.9583558441
3 ^3B2 -123.9218457620
1 ^1A2 -124.0335994638
2 ^1A2 -124.0276348852
3 ^1A2 -123.9631856310
1 ^3A2 -124.0370906675
2 ^3A2 -124.0356684029
3 ^3A2 -123.9970129571
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 991.323 149.689
Date and time (Linux) : Wed Oct 9 15:41:19 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 31 seconds
Total wall time used in DALTON: 2 minutes 30 seconds
Date and time (Linux) : Wed Oct 9 15:41:19 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink