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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:34:14 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.29666658 Isotope 1
3 : 0.00000000 0.00000000 -0.80333342 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8033334182
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2966665818
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.736124 0.000000 1.000000 0.000000
IC 1.736124 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 291096.19 MHz ( 9.709924 cm-1)
@ Nuclear repulsion energy : 24.545454545455 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li 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 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li 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 0.25999898 0.66085145 2.20436317
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.03 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
-26.401742 -3.237218 -1.210210 -0.357894 -0.176095
-0.106042
Huckel EWMO eigenvalues for symmetry : 2
-0.748369 -0.111631
Huckel EWMO eigenvalues for symmetry : 3
-0.748369 -0.111631
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:34:14 2019
Host name : nazare062.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 12
@ 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 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 -102.764828131 3.90D+00 -1.03D+02 4 1 1 0
Virial theorem: -V/T = 1.882494
@ MULPOP Li 0.42; F -0.42;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -103.887714385 2.44D+00 -1.12D+00 4 1 1 0
Virial theorem: -V/T = 1.984364
@ MULPOP Li -0.66; F 0.66;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -104.219486743 6.44D-01 -3.32D-01 4 1 1 0
Virial theorem: -V/T = 1.960488
@ MULPOP Li -0.50; F 0.50;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -104.312857394 3.15D-01 -9.34D-02 4 1 1 0
Virial theorem: -V/T = 1.964389
@ MULPOP Li -0.52; F 0.52;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -104.346482112 1.21D-01 -3.36D-02 4 1 1 0
Virial theorem: -V/T = 1.963283
@ MULPOP Li -0.51; F 0.51;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -104.353387588 4.86D-02 -6.91D-03 4 1 1 0
Virial theorem: -V/T = 1.962786
@ MULPOP Li -0.52; F 0.52;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -104.354190630 1.63D-02 -8.03D-04 4 1 1 0
Virial theorem: -V/T = 1.963348
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 8 -104.354234659 4.28D-03 -4.40D-05 4 1 1 0
Virial theorem: -V/T = 1.963108
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 9 -104.354237005 7.80D-04 -2.35D-06 4 1 1 0
Virial theorem: -V/T = 1.963066
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 10 -104.354237086 1.64D-04 -8.03D-08 4 1 1 0
Virial theorem: -V/T = 1.963059
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 11 -104.354237094 3.24D-05 -7.85D-09 4 1 1 0
Virial theorem: -V/T = 1.963058
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 12 -104.354237094 4.44D-06 -1.60D-10 4 1 1 0
Virial theorem: -V/T = 1.963058
@ MULPOP Li -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 13 -104.354237094 7.00D-07 -3.87D-12 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -104.354237093706 7.00D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -27.07113069 -4.11422475 -1.77116825 -0.24632464 0.02061005
0.10132632 0.20178376 0.29090536 0.32975230 0.58982398
0.69332900 1.52019424 2.23384766 3.35273914 5.09581335
7.58834859
2 B1 -1.38751908 0.03973472 0.18173492 0.33388420 1.26929487
3.07544986
3 B2 -1.38751908 0.03973472 0.18173492 0.33388420 1.26929487
3.07544986
4 A2 0.32975230 3.35273914
E(LUMO) : 0.02061005 au (symmetry 1)
- E(HOMO) : -0.24632464 au (symmetry 1)
------------------------------------------
gap : 0.26693470 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.038 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.354237093706
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -128.899691639160
@ Final gradient norm: 0.000000700155
Date and time (Linux) : Wed Oct 9 16:34:14 2019
Host name : nazare062.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 Li :s -0.0029 -0.9386 -0.3661 -0.2952 -0.0987 -0.2097 -0.0958
2 Li :s -0.0090 -0.2450 -0.0244 -0.9787 -0.4985 -0.6894 -0.7471
3 Li :s 0.0005 0.0214 -0.0014 -0.2165 0.8482 1.4951 0.8987
4 Li :pz 0.0001 -0.0145 0.0073 0.2829 0.1413 0.5529 -1.3479
5 Li :pz -0.0000 0.0122 -0.0042 -0.1075 0.7889 -0.8030 0.6558
6 Li :dxx 0.0018 0.0437 0.0096 0.0682 -0.0349 -0.1178 -0.1522
7 Li :dyy 0.0018 0.0437 0.0096 0.0682 -0.0349 -0.1178 -0.1522
8 Li :dzz 0.0021 0.0674 0.0016 0.0645 0.0228 -0.1046 -0.1166
9 F :s -1.0014 -0.0086 0.0363 0.0615 0.0035 0.0368 -0.0026
10 F :s -0.0087 -0.5137 1.0022 0.4147 -0.0441 0.1758 0.0978
11 F :s 0.0068 0.4693 -0.0367 -0.2536 -0.1699 -0.4271 0.4157
12 F :pz 0.0081 0.3493 0.4266 -0.1824 -0.0497 -0.1173 0.4030
13 F :pz -0.0065 -0.3017 -0.1049 0.2824 0.0993 0.2006 0.2163
14 F :dxx 0.0009 0.0047 0.0139 0.0047 -0.0005 0.0068 -0.0129
15 F :dyy 0.0009 0.0047 0.0139 0.0047 -0.0005 0.0068 -0.0129
16 F :dzz 0.0002 -0.0334 -0.0156 0.0157 0.0056 0.0080 -0.0002
Orbital 8 9 10 11 12 13 14
1 Li :s 0.4156 0.0000 0.7136 1.2321 -1.0503 -2.8008 0.0000
2 Li :s 0.2647 0.0000 3.3575 1.1884 -2.7805 -7.0529 0.0000
3 Li :s -0.4734 0.0000 0.3586 0.0671 -0.1212 0.4897 0.0000
4 Li :pz 0.5068 -0.0000 0.7313 0.4290 0.7372 -0.6533 0.0000
5 Li :pz -0.3036 0.0000 -0.2598 -0.2516 -0.2189 0.2477 -0.0000
6 Li :dxx -0.1784 -0.4986 -1.0725 -0.2512 0.6342 1.3998 0.0558
7 Li :dyy -0.1784 0.4986 -1.0725 -0.2512 0.6342 1.3998 -0.0558
8 Li :dzz 0.6791 -0.0000 -0.6488 -0.5332 1.0082 1.4291 -0.0000
9 F :s -0.0359 0.0000 -0.0017 -0.2096 0.2027 -0.7505 0.0000
10 F :s -0.3345 -0.0000 -0.0496 -1.1643 0.9604 -2.8102 0.0000
11 F :s -0.2298 -0.0000 -0.5275 0.5959 -1.0686 5.3069 -0.0000
12 F :pz 0.2816 -0.0000 -0.1591 1.2043 1.1646 0.2366 -0.0000
13 F :pz -0.2836 0.0000 -0.5746 -0.3842 -2.1533 -0.8807 0.0000
14 F :dxx -0.0163 -0.0142 0.0229 -0.0587 0.0726 -0.0247 -0.5015
15 F :dyy -0.0163 0.0142 0.0229 -0.0587 0.0726 -0.0247 0.5015
16 F :dzz 0.0224 0.0000 -0.0203 0.0141 0.0088 -0.2789 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px 0.0030 -0.0823 1.5296 0.2034 -0.9599 0.1376
2 Li :px 0.0014 -0.9522 -0.9471 -0.1133 0.3427 -0.0752
3 Li :dxz 0.0280 -0.0436 0.1097 1.0859 -0.3903 -0.0725
4 F :px -1.1185 0.1232 -0.3079 -0.0793 -1.2421 0.1449
5 F :px 0.1485 -0.0153 -0.2305 -0.2590 2.2070 -0.1295
6 F :dxz 0.0750 -0.0062 0.0162 0.0377 0.0242 1.0014
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py 0.0030 -0.0823 1.5296 0.2034 -0.9599 0.1376
2 Li :py 0.0014 -0.9522 -0.9471 -0.1133 0.3427 -0.0752
3 Li :dyz 0.0280 -0.0436 0.1097 1.0859 -0.3903 -0.0725
4 F :py -1.1185 0.1232 -0.3079 -0.0793 -1.2421 0.1449
5 F :py 0.1485 -0.0153 -0.2305 -0.2590 2.2070 -0.1295
6 F :dyz 0.0750 -0.0062 0.0162 0.0377 0.0242 1.0014
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9972 -0.1115
2 F :dxy -0.0284 1.0031
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:34:14 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -104.5303990305487787
Iter. 1: Coupled cluster CC2 energy : -104.5303934361166114
Iter. 2: Coupled cluster CC2 energy : -104.5318515435509426
Iter. 3: Coupled cluster CC2 energy : -104.5320775413055117
Iter. 4: Coupled cluster CC2 energy : -104.5320847721027349
Iter. 5: Coupled cluster CC2 energy : -104.5321111890946497
Iter. 6: Coupled cluster CC2 energy : -104.5321210380516277
Iter. 7: Coupled cluster CC2 energy : -104.5321218972565163
Iter. 8: Coupled cluster CC2 energy : -104.5321219196358982
Iter. 9: Coupled cluster CC2 energy : -104.5321219896842422
Iter. 10: Coupled cluster CC2 energy : -104.5321220169244327
Iter. 11: Coupled cluster CC2 energy : -104.5321220174945154
CC2 energy converged to within 0.10D-07 is -104.532122017495
Final 2-norm of the CC vector function: 3.86514394D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.3542370937
Total MP2 energy: -104.5303990305
Total CC2 energy: -104.5321220175
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1339915591 3.6460957961
2 0.2156082334 5.8669984768
3 0.2253507193 6.1321050052
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.398130458375221
@@ 1 2 -104.316513784132454
@@ 1 3 -104.306771298183435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1931 %
Double Excitation Contribution : 2.8069 %
||T1||/||T2|| : 5.8844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.972543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.115181 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.079108 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.036017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5613 %
Double Excitation Contribution : 1.4387 %
||T1||/||T2|| : 8.2768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.916404 |
| 1 1 | 3 4 | 39 | | -0.333304 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.028750 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.071589 |
| 1 1 1 1 | 7 7 4 4 | 43 43 | 946 | -0.025024 |
| 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.030938 |
| 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.030938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9782 %
Double Excitation Contribution : 2.0218 %
||T1||/||T2|| : 6.9614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.412836 |
| 1 1 | 3 4 | 39 | | 0.804371 |
| 1 1 | 4 4 | 40 | | 0.333277 |
| 1 1 | 7 4 | 43 | | 0.201778 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.031019 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.043343 |
| 1 1 1 1 | 7 7 4 4 | 43 43 | 946 | 0.035481 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.034277 |
| 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.032350 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.034277 |
| 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.032350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028438
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1021482523 2.7795953409
2 0.1847022271 5.0260032663
3 0.1955626534 5.3215304982
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.429973765152184
@@ 1 2 -104.347419790385089
@@ 1 3 -104.336559364114322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7839 %
Double Excitation Contribution (+/-): 0.0247 % / 0.1915 %
||T1||/||T2|| : 21.4863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.906675 |
| 1 1 | 2 4 | 38 | | 0.228019 |
| 1 1 | 3 4 | 39 | | -0.345429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.023644 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.011578 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.013523 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.014218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199784
Printed all double excitations greater than 0.009298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5703 %
Double Excitation Contribution (+/-): 0.0787 % / 0.3510 %
||T1||/||T2|| : 15.2233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.393022 |
| 1 1 | 2 4 | 38 | | -0.553235 |
| 1 1 | 3 4 | 39 | | 0.602271 |
| 1 1 | 4 4 | 40 | | 0.379361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.035141 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.020783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7129 %
Double Excitation Contribution (+/-): 0.0377 % / 0.2495 %
||T1||/||T2|| : 18.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.768529 |
| 1 1 | 3 4 | 39 | | 0.553629 |
| 1 1 | 4 4 | 40 | | 0.284931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.022611 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.018324 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.019237 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.013772 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.013772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199713
Printed all double excitations greater than 0.010717
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.941
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1534335481 4.1751392278
2 0.2720417774 7.4026333246
3 0.3769334966 10.2568821980
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.378688469402547
@@ 2 2 -104.260080240144205
@@ 2 3 -104.155188520879264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6085 %
Double Excitation Contribution : 3.3915 %
||T1||/||T2|| : 5.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.970399 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.105888 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.099262 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.036858 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.042815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0853 %
Double Excitation Contribution : 2.9147 %
||T1||/||T2|| : 5.7714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.971668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.042748 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.060407 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.055213 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.037998 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.050282 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.067249 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.037594 |
| 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.034310 |
| 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.034310 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.055213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6856 %
Double Excitation Contribution : 4.3144 %
||T1||/||T2|| : 4.7094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 18 | | 0.973207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.102545 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.069192 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.119033 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.068053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195638
Printed all double excitations greater than 0.041542
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1057623300 2.8779393958
2 0.2270360690 6.1779657026
3 0.3461853905 9.4201836677
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.426359687522350
@@ 2 2 -104.305085948510609
@@ 2 3 -104.185936627033470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7791 %
Double Excitation Contribution (+/-): 0.0155 % / 0.2055 %
||T1||/||T2|| : 21.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.861046 |
| 2 1 | 2 4 | 17 | | -0.497210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.009704 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.026203 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.022143 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.009721 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.009704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199779
Printed all double excitations greater than 0.009400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5943 %
Double Excitation Contribution (+/-): 0.0131 % / 0.3926 %
||T1||/||T2|| : 15.6675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.500045 |
| 2 1 | 2 4 | 17 | | 0.841140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.029957 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.030223 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.026916 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.021913 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.015007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.012739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7823 %
Double Excitation Contribution (+/-): 0.0172 % / 0.2005 %
||T1||/||T2|| : 21.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | -0.209306 |
| 2 1 | 3 4 | 18 | | -0.976277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.011340 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.026311 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.018034 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.013966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9991
Printed all single excitations greater than 0.199782
Printed all double excitations greater than 0.009332
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.941
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1534335481 4.1751392278
2 0.2720417774 7.4026333246
3 0.3769334966 10.2568821980
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.378688469402547
@@ 3 2 -104.260080240144205
@@ 3 3 -104.155188520879264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6085 %
Double Excitation Contribution : 3.3915 %
||T1||/||T2|| : 5.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.970399 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.105888 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.099262 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.036858 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.042815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0853 %
Double Excitation Contribution : 2.9147 %
||T1||/||T2|| : 5.7714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.971668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.042748 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.060407 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.055213 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.037998 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.050282 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.067249 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.037594 |
| 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.034310 |
| 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.034310 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.055213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6856 %
Double Excitation Contribution : 4.3144 %
||T1||/||T2|| : 4.7094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 18 | | 0.973207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.102545 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.069192 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.119033 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.068053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195638
Printed all double excitations greater than 0.041542
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1057623300 2.8779393958
2 0.2270360690 6.1779657026
3 0.3461853905 9.4201836677
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.426359687522350
@@ 3 2 -104.305085948510609
@@ 3 3 -104.185936627033470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7791 %
Double Excitation Contribution (+/-): 0.0155 % / 0.2055 %
||T1||/||T2|| : 21.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.861046 |
| 3 1 | 2 4 | 17 | | -0.497210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.009704 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.026203 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.022143 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.009721 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.009704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199779
Printed all double excitations greater than 0.009400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5943 %
Double Excitation Contribution (+/-): 0.0131 % / 0.3926 %
||T1||/||T2|| : 15.6675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.500045 |
| 3 1 | 2 4 | 17 | | 0.841140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.029957 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.030223 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.026916 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.021913 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.015007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.012739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7823 %
Double Excitation Contribution (+/-): 0.0172 % / 0.2005 %
||T1||/||T2|| : 21.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | -0.209306 |
| 3 1 | 3 4 | 18 | | -0.976277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.011340 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.026311 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.018034 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.013966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9991
Printed all single excitations greater than 0.199782
Printed all double excitations greater than 0.009332
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.544
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.578
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3568497043 9.7103744078
2 0.5749973467 15.6464737219
3 0.7139149454 19.4266138719
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.175272313236235
@@ 4 2 -103.957124670753203
@@ 4 3 -103.818207072115300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1745 %
Double Excitation Contribution : 5.8255 %
||T1||/||T2|| : 4.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.970399 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.118308 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.097790 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.097790 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.116210 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.058018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.194087
Printed all double excitations greater than 0.048272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2562 %
Double Excitation Contribution : 98.7438 %
||T1||/||T2|| : 0.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.111539 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.992434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.022416
Printed all double excitations greater than 0.198740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0443 %
Double Excitation Contribution : 99.9557 %
||T1||/||T2|| : 0.0211
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 | 14 | | -0.014101 |
| 2 3 | 2 1 | 15 | | -0.004743 |
| 3 2 | 1 1 | 9 | | 0.014102 |
| 3 2 | 2 1 | 10 | | 0.004741 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.706945 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.706945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004209
Printed all double excitations greater than 0.199956
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3324782462 9.0471932989
2 0.5720511477 15.5663035676
3 0.7138682725 19.4253438392
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.199643771291491
@@ 4 2 -103.960070869802877
@@ 4 3 -103.818253744961567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8665 %
Double Excitation Contribution (+/-): 0.0110 % / 0.1225 %
||T1||/||T2|| : 27.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.999219 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.021347 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.016877 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.010913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199866
Printed all double excitations greater than 0.007307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0498 %
Double Excitation Contribution (+/-): 0.0002 % / 99.9500 %
||T1||/||T2|| : 0.0223
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 | 14 | | 0.015699 |
| 3 2 | 1 1 | 9 | | -0.015696 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.999748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004465
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2634 %
Double Excitation Contribution (+/-): 0.0010 % / 99.7356 %
||T1||/||T2|| : 0.0514
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 | 14 | | -0.031841 |
| 2 3 | 2 1 | 15 | | 0.017205 |
| 3 2 | 1 1 | 9 | | 0.031930 |
| 3 2 | 2 1 | 10 | | -0.017179 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.707231 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.705094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010264
Printed all double excitations greater than 0.199736
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -104.5321220174945154
Iter. 1: Coupled cluster CCSD energy : -104.5462056743319863
Iter. 2: Coupled cluster CCSD energy : -104.5511644138049263
Iter. 3: Coupled cluster CCSD energy : -104.5510103197688778
Iter. 4: Coupled cluster CCSD energy : -104.5509847974658300
Iter. 5: Coupled cluster CCSD energy : -104.5509774227126769
Iter. 6: Coupled cluster CCSD energy : -104.5509772781456661
Iter. 7: Coupled cluster CCSD energy : -104.5509770665074711
Iter. 8: Coupled cluster CCSD energy : -104.5509763497056923
Iter. 9: Coupled cluster CCSD energy : -104.5509762973615437
Iter. 10: Coupled cluster CCSD energy : -104.5509761535517299
Iter. 11: Coupled cluster CCSD energy : -104.5509761343193276
Iter. 12: Coupled cluster CCSD energy : -104.5509761374883908
CCSD energy converged to within 0.10D-07 is -104.550976137488
Final 2-norm of the CC vector function: 3.53919170D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.3542370937
Total RSTAR energy: -104.5321220175
Total CCSD energy: -104.5509761375
+--------------------------------------------+
! 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: 3130
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 0.1310372769 3.5657056879
2 0.2161136646 5.8807519603
3 0.2257778767 6.1437285489
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.419938860575627
@@ 1 2 -104.334862472893363
@@ 1 3 -104.325198260792178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1308 %
Double Excitation Contribution : 6.8692 %
||T1||/||T2|| : 3.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.950120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.158912 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.131621 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.104888 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.055968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193009
Printed all double excitations greater than 0.052418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9311 %
Double Excitation Contribution : 4.0689 %
||T1||/||T2|| : 4.8556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.940995 |
| 1 1 | 3 4 | 39 | | -0.225962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.072831 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.122560 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.056994 |
| 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.048510 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | -0.042044 |
| 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.048510 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | -0.042044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1066 %
Double Excitation Contribution : 4.8934 %
||T1||/||T2|| : 4.4086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.290844 |
| 1 1 | 3 4 | 39 | | 0.835688 |
| 1 1 | 4 4 | 40 | | 0.338640 |
| 1 1 | 7 4 | 43 | | 0.209843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.058119 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.058784 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.057389 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.074168 |
| 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.060154 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.074168 |
| 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.060154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044242
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.1062994858 2.8925561491
2 0.1867703955 5.0822809907
3 0.1985820102 5.4036913765
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.444676651698700
@@ 1 2 -104.364205742000678
@@ 1 3 -104.352394127296407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4397 %
Double Excitation Contribution (+/-): 0.0265 % / 0.5338 %
||T1||/||T2|| : 13.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.910219 |
| 1 1 | 2 4 | 38 | | 0.218847 |
| 1 1 | 3 4 | 39 | | -0.338158 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.038609 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.026993 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.027550 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.023856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.0871 % / 1.0096 %
||T1||/||T2|| : 9.4963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.370092 |
| 1 1 | 2 4 | 38 | | -0.547028 |
| 1 1 | 3 4 | 39 | | 0.615121 |
| 1 1 | 4 4 | 40 | | 0.379469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.060089 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.048983 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.023582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1248 %
Double Excitation Contribution (+/-): 0.0401 % / 0.8351 %
||T1||/||T2|| : 10.6424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.775410 |
| 1 1 | 3 4 | 39 | | 0.543917 |
| 1 1 | 4 4 | 40 | | 0.275633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.043989 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.037308 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.031616 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.031546 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.024653 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.024653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018710
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.1497350626 4.0744983168
2 0.2677734915 7.2864873597
3 0.3270066209 8.8983027994
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.401241074936152
@@ 2 2 -104.283202645943916
@@ 2 3 -104.223969516630660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1831 %
Double Excitation Contribution : 8.8169 %
||T1||/||T2|| : 3.2159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.938901 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.163484 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.152340 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.102754 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.061155 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.073214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190980
Printed all double excitations greater than 0.059386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3416 %
Double Excitation Contribution : 8.6584 %
||T1||/||T2|| : 3.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.937852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.070948 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.131588 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.073228 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.085131 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.060446 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.074955 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.119611 |
| 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.062515 |
| 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062515 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.085131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1345 %
Double Excitation Contribution : 65.8655 %
||T1||/||T2|| : 0.7199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.170011 |
| 2 1 | 3 4 | 18 | | 0.553336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.496911 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.191397 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.504333 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.246255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.116849
Printed all double excitations greater than 0.162315
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.1094193768 2.9774527034
2 0.2279293128 6.2022721036
3 0.3281346899 8.9289991183
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.441556760642271
@@ 2 2 -104.323046824678926
@@ 2 3 -104.222841447631794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3110 %
Double Excitation Contribution (+/-): 0.0165 % / 0.6725 %
||T1||/||T2|| : 12.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.862294 |
| 2 1 | 2 4 | 17 | | -0.490980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.017239 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.047236 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.039518 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.023574 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.019964 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6220 %
Double Excitation Contribution (+/-): 0.0117 % / 1.3664 %
||T1||/||T2|| : 8.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.485369 |
| 2 1 | 2 4 | 17 | | 0.844872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056465 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.056650 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.041423 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.036586 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.037495 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.027350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7169 %
Double Excitation Contribution (+/-): 0.0493 % / 82.2338 %
||T1||/||T2|| : 0.4640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.190476 |
| 2 1 | 2 4 | 17 | | -0.143601 |
| 2 1 | 3 4 | 18 | | -0.345903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.476824 |
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.182612 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.608951 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.318583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.084183
Printed all double excitations greater than 0.181420
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.1497350626 4.0744983168
2 0.2677734915 7.2864873597
3 0.3270066209 8.8983027994
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.401241074936152
@@ 3 2 -104.283202645943916
@@ 3 3 -104.223969516630660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1831 %
Double Excitation Contribution : 8.8169 %
||T1||/||T2|| : 3.2159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.938901 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.163484 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.152340 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.102754 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.061155 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.073214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190980
Printed all double excitations greater than 0.059386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3416 %
Double Excitation Contribution : 8.6584 %
||T1||/||T2|| : 3.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.937852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.070948 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.131588 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.073228 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.085131 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.060446 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.074955 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.119611 |
| 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.062515 |
| 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062515 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.085131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1345 %
Double Excitation Contribution : 65.8655 %
||T1||/||T2|| : 0.7199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.170011 |
| 3 1 | 3 4 | 18 | | 0.553336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.496911 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.191397 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.504333 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.246255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.116849
Printed all double excitations greater than 0.162315
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.1094193768 2.9774527034
2 0.2279293128 6.2022721036
3 0.3281346899 8.9289991183
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.441556760642271
@@ 3 2 -104.323046824678926
@@ 3 3 -104.222841447631794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3110 %
Double Excitation Contribution (+/-): 0.0165 % / 0.6725 %
||T1||/||T2|| : 12.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.862294 |
| 3 1 | 2 4 | 17 | | -0.490980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.017239 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.047236 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.039518 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.023574 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.019964 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6220 %
Double Excitation Contribution (+/-): 0.0117 % / 1.3664 %
||T1||/||T2|| : 8.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.485369 |
| 3 1 | 2 4 | 17 | | 0.844872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056465 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.056650 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.041423 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.036586 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.037495 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.027350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7169 %
Double Excitation Contribution (+/-): 0.0493 % / 82.2338 %
||T1||/||T2|| : 0.4640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.190476 |
| 3 1 | 2 4 | 17 | | -0.143601 |
| 3 1 | 3 4 | 18 | | -0.345903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.476824 |
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.182612 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.608951 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.318583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.084183
Printed all double excitations greater than 0.181420
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.2973349084 8.0908944312
2 0.3926707999 10.6851160037
3 0.4262151288 11.5979036252
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.253641229101035
@@ 4 2 -104.158305337602272
@@ 4 3 -104.124761008714486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0404 %
Double Excitation Contribution : 57.9596 %
||T1||/||T2|| : 0.8517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.648273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.437712 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.369407 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.369407 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.280120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.129677
Printed all double excitations greater than 0.152262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5039 %
Double Excitation Contribution : 63.4961 %
||T1||/||T2|| : 0.7582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.604021 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.610162 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.242273 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.242273 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.162796 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.182160 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.164237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.120837
Printed all double excitations greater than 0.159369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0234 %
Double Excitation Contribution : 99.9766 %
||T1||/||T2|| : 0.0153
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 | 14 | | -0.010142 |
| 2 3 | 2 1 | 15 | | -0.003332 |
| 3 2 | 1 1 | 9 | | 0.010142 |
| 3 2 | 2 1 | 10 | | 0.003332 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.665425 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.234750 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.665425 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.234750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.003059
Printed all double excitations greater than 0.199977
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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 0.3239117886 8.8140881285
2 0.3353519761 9.1253914679
3 0.4303056413 11.7092121334
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.227064348932814
@@ 4 2 -104.215624161363976
@@ 4 3 -104.120670496177880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1199 %
Double Excitation Contribution (+/-): 0.0643 % / 99.8159 %
||T1||/||T2|| : 0.0346
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 | 14 | | -0.020901 |
| 2 3 | 2 1 | 15 | | 0.012569 |
| 3 2 | 1 1 | 9 | | 0.020901 |
| 3 2 | 2 1 | 10 | | -0.012569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.662588 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.472349 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.472349 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.251555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.006925
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0777 %
Double Excitation Contribution (+/-): 0.0129 % / 0.9094 %
||T1||/||T2|| : 10.3647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.995267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.058273 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.042258 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.039651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2165 %
Double Excitation Contribution (+/-): 0.0464 % / 97.7371 %
||T1||/||T2|| : 0.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.145714 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.651396 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | -0.228031 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.651396 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | 0.228028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.029776
Printed all double excitations greater than 0.197771
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -104.5509761374883908
Iter. 1: Coupled cluster CC3 energy : -104.5529103335318410
Iter. 2: Coupled cluster CC3 energy : -104.5530339505645685
Iter. 3: Coupled cluster CC3 energy : -104.5531423917409626
Iter. 4: Coupled cluster CC3 energy : -104.5531422051415547
Iter. 5: Coupled cluster CC3 energy : -104.5531383026598036
Iter. 6: Coupled cluster CC3 energy : -104.5531375460886068
Iter. 7: Coupled cluster CC3 energy : -104.5531374425801232
Iter. 8: Coupled cluster CC3 energy : -104.5531373617946826
Iter. 9: Coupled cluster CC3 energy : -104.5531373643313060
CC3 energy converged to within 0.10D-07 is -104.553137364331
Final 2-norm of the CC vector function: 6.63863058D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.3542370937
Total RSTAR energy: -104.5509761375
Total CC3 energy: -104.5531373643
+--------------------------------------------+
! 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: 3130
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= 0.225778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1307809071 3.5587295099
2 0.2157332354 5.8703999547
3 0.2250360551 6.1235425574
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.422356457251794
@@ 1 2 -104.337404128953594
@@ 1 3 -104.328101309196001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2577 %
Double Excitation Contribution : 7.7423 %
||T1||/||T2|| : 3.4520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.945557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.167876 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.138502 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.119496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5761 %
Double Excitation Contribution : 4.4239 %
||T1||/||T2|| : 4.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.940553 |
| 1 1 | 3 4 | 39 | | -0.219282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.075981 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.127448 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.057084 |
| 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.050643 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | -0.044021 |
| 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.050643 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | -0.044021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2916 %
Double Excitation Contribution : 5.7084 %
||T1||/||T2|| : 4.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.261156 |
| 1 1 | 3 4 | 39 | | 0.839070 |
| 1 1 | 4 4 | 40 | | 0.341075 |
| 1 1 | 7 4 | 43 | | 0.210974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.058743 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.049324 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.058263 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.065805 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.081547 |
| 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.062615 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.081547 |
| 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.062615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194208
Printed all double excitations greater than 0.047785
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= 0.225036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130781 3.558733
2 0.215733 5.870404
3 0.225036 6.123549
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.328101059540600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2577 %
Double Excitation Contribution : 7.7423 %
||T1||/||T2|| : 3.4520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.945557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.167876 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.138502 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.119496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5761 %
Double Excitation Contribution : 4.4239 %
||T1||/||T2|| : 4.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.940554 |
| 1 1 | 3 4 | 39 | | -0.219281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.075982 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.127448 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.057084 |
| 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.050643 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | -0.044021 |
| 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.050643 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | -0.044021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2916 %
Double Excitation Contribution : 5.7084 %
||T1||/||T2|| : 4.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.261160 |
| 1 1 | 3 4 | 39 | | 0.839069 |
| 1 1 | 4 4 | 40 | | 0.341075 |
| 1 1 | 7 4 | 43 | | 0.210973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.058744 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.049324 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.058264 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.065805 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.081547 |
| 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.062615 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.081547 |
| 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.062615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194208
Printed all double excitations greater than 0.047785
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= 0.215733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130783 3.558775
2 0.215735 5.870453
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.337402163808846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2578 %
Double Excitation Contribution : 7.7422 %
||T1||/||T2|| : 3.4520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.945558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.167876 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.138501 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.119495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5760 %
Double Excitation Contribution : 4.4240 %
||T1||/||T2|| : 4.6480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.940554 |
| 1 1 | 3 4 | 39 | | -0.219283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.075984 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.127448 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.057084 |
| 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.050643 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | -0.044021 |
| 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.050643 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | -0.044021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042066
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130811 3.559560
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.422325943316309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2818 %
Double Excitation Contribution : 7.7182 %
||T1||/||T2|| : 3.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.945684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.167599 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.138341 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.119123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.192127
Printed all double excitations greater than 0.055563
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.198582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1071672684 2.9161697141
2 0.1868728010 5.0850675871
3 0.1990059288 5.4152267894
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.445970095970253
@@ 1 2 -104.366264563305620
@@ 1 3 -104.354131435504542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3822 %
Double Excitation Contribution (+/-): 0.0280 % / 0.5898 %
||T1||/||T2|| : 12.6829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.910641 |
| 1 1 | 2 4 | 38 | | 0.218946 |
| 1 1 | 3 4 | 39 | | -0.336074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040653 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.029855 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.029762 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.023743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6925 %
Double Excitation Contribution (+/-): 0.0882 % / 1.2193 %
||T1||/||T2|| : 8.6880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.358711 |
| 1 1 | 2 4 | 38 | | -0.569685 |
| 1 1 | 3 4 | 39 | | 0.604795 |
| 1 1 | 4 4 | 40 | | 0.371379 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.064887 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.056550 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.028446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0009 %
Double Excitation Contribution (+/-): 0.0417 % / 0.9574 %
||T1||/||T2|| : 9.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.777738 |
| 1 1 | 3 4 | 39 | | 0.540967 |
| 1 1 | 4 4 | 40 | | 0.273337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.046259 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.042323 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.035039 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.031507 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.025620 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.025620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019991
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= 0.199006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107167 2.916170
2 0.186873 5.085067
3 0.199006 5.415227
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.354131423306526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3822 %
Double Excitation Contribution (+/-): 0.0280 % / 0.5898 %
||T1||/||T2|| : 12.6829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.910641 |
| 1 1 | 2 4 | 38 | | 0.218946 |
| 1 1 | 3 4 | 39 | | -0.336074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040653 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.029855 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.029762 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.023743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6925 %
Double Excitation Contribution (+/-): 0.0882 % / 1.2193 %
||T1||/||T2|| : 8.6880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.358711 |
| 1 1 | 2 4 | 38 | | -0.569687 |
| 1 1 | 3 4 | 39 | | 0.604793 |
| 1 1 | 4 4 | 40 | | 0.371378 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.064887 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.056549 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.028446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0009 %
Double Excitation Contribution (+/-): 0.0417 % / 0.9574 %
||T1||/||T2|| : 9.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.777739 |
| 1 1 | 3 4 | 39 | | 0.540966 |
| 1 1 | 4 4 | 40 | | 0.273337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.046259 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.042323 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.035039 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.031507 |
| 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.025620 |
| 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.025620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019991
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= 0.186873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107167 2.916156
2 0.186873 5.085071
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.366264445153831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3822 %
Double Excitation Contribution (+/-): 0.0280 % / 0.5898 %
||T1||/||T2|| : 12.6829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.910641 |
| 1 1 | 2 4 | 38 | | 0.218945 |
| 1 1 | 3 4 | 39 | | -0.336073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040653 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.029856 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.029762 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.023743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6925 %
Double Excitation Contribution (+/-): 0.0882 % / 1.2193 %
||T1||/||T2|| : 8.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.358730 |
| 1 1 | 2 4 | 38 | | -0.569683 |
| 1 1 | 3 4 | 39 | | 0.604786 |
| 1 1 | 4 4 | 40 | | 0.371377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.064888 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.056550 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.028447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022870
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107163 2.916060
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.445974142359347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3822 %
Double Excitation Contribution (+/-): 0.0280 % / 0.5898 %
||T1||/||T2|| : 12.6829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.910641 |
| 1 1 | 2 4 | 38 | | 0.218945 |
| 1 1 | 3 4 | 39 | | -0.336073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040653 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.029856 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.029762 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.023743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015721
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.327007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1489146785 4.0521745310
2 0.2670169961 7.2659020702
3 0.3166338850 8.6160462981
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.404222685838363
@@ 2 2 -104.286120368276926
@@ 2 3 -104.236503479352081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1300 %
Double Excitation Contribution : 9.8700 %
||T1||/||T2|| : 3.0219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.932871 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.172402 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.158728 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.117571 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067728 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.070636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.189874
Printed all double excitations greater than 0.062833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3402 %
Double Excitation Contribution : 9.6598 %
||T1||/||T2|| : 3.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.931486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076831 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148650 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080941 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084385 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.078006 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.124605 |
| 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.062319 |
| 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062319 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.190095
Printed all double excitations greater than 0.062160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0643 %
Double Excitation Contribution : 71.9357 %
||T1||/||T2|| : 0.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.187910 |
| 2 1 | 3 4 | 18 | | 0.487429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.500127 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.207262 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.521535 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.298987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.105951
Printed all double excitations greater than 0.169630
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= 0.316634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148919 4.052299
2 0.267022 7.266027
3 0.316667 8.616942
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.236470554125830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1315 %
Double Excitation Contribution : 9.8685 %
||T1||/||T2|| : 3.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.932882 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.172378 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.158727 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.117556 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067725 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.070637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.189875
Printed all double excitations greater than 0.062828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3402 %
Double Excitation Contribution : 9.6598 %
||T1||/||T2|| : 3.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.931491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076819 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148646 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080941 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084387 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.078017 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.124604 |
| 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.062322 |
| 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062322 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.190095
Printed all double excitations greater than 0.062160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0630 %
Double Excitation Contribution : 71.9370 %
||T1||/||T2|| : 0.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.187875 |
| 2 1 | 3 4 | 18 | | 0.487433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.500130 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.207267 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.521541 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.298993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.105949
Printed all double excitations greater than 0.169631
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= 0.267022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148943 4.052947
2 0.267045 7.266664
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.286092371155164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1465 %
Double Excitation Contribution : 9.8535 %
||T1||/||T2|| : 3.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.932965 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.172248 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.158642 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.117395 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067652 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.070681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.189891
Printed all double excitations greater than 0.062781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3585 %
Double Excitation Contribution : 9.6415 %
||T1||/||T2|| : 3.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | 0.931598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076740 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148417 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080829 |
| 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084375 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.077894 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.124495 |
| 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.062297 |
| 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062297 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.190114
Printed all double excitations greater than 0.062102
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148996 4.054395
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.404141101783154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1852 %
Double Excitation Contribution : 9.8148 %
||T1||/||T2|| : 3.0313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.933188 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.171907 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.158423 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.116826 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067423 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.070804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.189932
Printed all double excitations greater than 0.062657
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.328135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1100762306 2.9953266027
2 0.2278025715 6.1988232970
3 0.3124855042 8.5031631146
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.443061133750078
@@ 2 2 -104.325334792836429
@@ 2 3 -104.240651860140588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2304 %
Double Excitation Contribution (+/-): 0.0176 % / 0.7521 %
||T1||/||T2|| : 11.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.862212 |
| 2 1 | 2 4 | 17 | | -0.490207 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.050227 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041579 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.026875 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.019852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4165 %
Double Excitation Contribution (+/-): 0.0123 % / 1.5711 %
||T1||/||T2|| : 7.8837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.480559 |
| 2 1 | 2 4 | 17 | | 0.846462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058718 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058262 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.044727 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.039437 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.046080 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.026087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7398 %
Double Excitation Contribution (+/-): 0.0609 % / 90.1993 %
||T1||/||T2|| : 0.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.247348 |
| 2 1 | 2 4 | 17 | | -0.087270 |
| 2 1 | 3 4 | 18 | | -0.167445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.472505 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.205576 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.604718 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.407959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.062417
Printed all double excitations greater than 0.190011
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= 0.312486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110077 2.995336
2 0.227804 6.198861
3 0.312558 8.505135
Converged root to diff. -0.000072 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.240579412355729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2307 %
Double Excitation Contribution (+/-): 0.0176 % / 0.7518 %
||T1||/||T2|| : 11.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.862213 |
| 2 1 | 2 4 | 17 | | -0.490209 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.050214 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041575 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.026862 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.019854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4169 %
Double Excitation Contribution (+/-): 0.0123 % / 1.5708 %
||T1||/||T2|| : 7.8846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.480582 |
| 2 1 | 2 4 | 17 | | 0.846452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058734 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058265 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.044705 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.039431 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.046052 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.026093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7356 %
Double Excitation Contribution (+/-): 0.0608 % / 90.2036 %
||T1||/||T2|| : 0.3284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.247129 |
| 2 1 | 2 4 | 17 | | -0.087395 |
| 2 1 | 3 4 | 18 | | -0.167575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.472565 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.205524 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.604792 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.407832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.062404
Printed all double excitations greater than 0.190015
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= 0.227804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110076 2.995309
2 0.227828 6.199519
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.325309236334846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2313 %
Double Excitation Contribution (+/-): 0.0176 % / 0.7511 %
||T1||/||T2|| : 11.3618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.862201 |
| 2 1 | 2 4 | 17 | | -0.490237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.017537 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.050186 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041557 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.026807 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.019866 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4228 %
Double Excitation Contribution (+/-): 0.0123 % / 1.5649 %
||T1||/||T2|| : 7.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.480708 |
| 2 1 | 2 4 | 17 | | 0.846413 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058633 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058221 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.044610 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.039372 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.045854 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.026145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025117
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110086 2.995593
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.443051341889785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2339 %
Double Excitation Contribution (+/-): 0.0175 % / 0.7486 %
||T1||/||T2|| : 11.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.862220 |
| 2 1 | 2 4 | 17 | | -0.490230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.017521 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.050084 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041497 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.026751 |
| 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.019872 |
| 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017505
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.327007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1489146785 4.0521745310
2 0.2670169961 7.2659020702
3 0.3166338850 8.6160462981
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.404222685838363
@@ 3 2 -104.286120368276926
@@ 3 3 -104.236503479352081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1300 %
Double Excitation Contribution : 9.8700 %
||T1||/||T2|| : 3.0219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.932871 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.172402 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.158728 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.117571 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067728 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.070636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.189874
Printed all double excitations greater than 0.062833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3402 %
Double Excitation Contribution : 9.6598 %
||T1||/||T2|| : 3.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.931486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076831 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148650 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080941 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084385 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.078006 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.124605 |
| 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.062319 |
| 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062319 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.190095
Printed all double excitations greater than 0.062160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0643 %
Double Excitation Contribution : 71.9357 %
||T1||/||T2|| : 0.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.187910 |
| 3 1 | 3 4 | 18 | | 0.487429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.500127 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.207262 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.521535 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.298987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.105951
Printed all double excitations greater than 0.169630
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= 0.316634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148919 4.052299
2 0.267022 7.266027
3 0.316667 8.616942
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.236470554125830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1315 %
Double Excitation Contribution : 9.8685 %
||T1||/||T2|| : 3.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.932882 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.172378 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.158727 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.117556 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067725 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.070637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.189875
Printed all double excitations greater than 0.062828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3402 %
Double Excitation Contribution : 9.6598 %
||T1||/||T2|| : 3.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.931491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076819 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148646 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080941 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084387 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.078017 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.124604 |
| 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.062322 |
| 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062322 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.190095
Printed all double excitations greater than 0.062160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0630 %
Double Excitation Contribution : 71.9370 %
||T1||/||T2|| : 0.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.187875 |
| 3 1 | 3 4 | 18 | | 0.487433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.500130 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.207267 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.521541 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.298993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.105949
Printed all double excitations greater than 0.169631
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= 0.267022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148943 4.052947
2 0.267045 7.266664
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.286092371155164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1465 %
Double Excitation Contribution : 9.8535 %
||T1||/||T2|| : 3.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.932965 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.172248 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.158642 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.117395 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067652 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.070681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.189891
Printed all double excitations greater than 0.062781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3585 %
Double Excitation Contribution : 9.6415 %
||T1||/||T2|| : 3.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | 0.931598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076740 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148417 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080829 |
| 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084375 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.077894 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.124495 |
| 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.062297 |
| 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062297 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.190114
Printed all double excitations greater than 0.062102
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148996 4.054395
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.404141101783154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1852 %
Double Excitation Contribution : 9.8148 %
||T1||/||T2|| : 3.0313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.933188 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.171907 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.158423 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.116826 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067423 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.070804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.189932
Printed all double excitations greater than 0.062657
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.328135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1100762306 2.9953266027
2 0.2278025715 6.1988232970
3 0.3124855042 8.5031631146
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.443061133750078
@@ 3 2 -104.325334792836443
@@ 3 3 -104.240651860140588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2304 %
Double Excitation Contribution (+/-): 0.0176 % / 0.7521 %
||T1||/||T2|| : 11.3549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.862212 |
| 3 1 | 2 4 | 17 | | -0.490207 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.050227 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041579 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.026875 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.019852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4165 %
Double Excitation Contribution (+/-): 0.0123 % / 1.5711 %
||T1||/||T2|| : 7.8837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.480559 |
| 3 1 | 2 4 | 17 | | 0.846462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058718 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058262 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.044727 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.039437 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.046080 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.026087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7398 %
Double Excitation Contribution (+/-): 0.0609 % / 90.1993 %
||T1||/||T2|| : 0.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.247348 |
| 3 1 | 2 4 | 17 | | -0.087270 |
| 3 1 | 3 4 | 18 | | -0.167445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.472505 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.205576 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.604718 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.407959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.062417
Printed all double excitations greater than 0.190011
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= 0.312486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110077 2.995336
2 0.227804 6.198861
3 0.312558 8.505135
Converged root to diff. -0.000072 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.240579412355729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2307 %
Double Excitation Contribution (+/-): 0.0176 % / 0.7518 %
||T1||/||T2|| : 11.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.862213 |
| 3 1 | 2 4 | 17 | | -0.490209 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.050214 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041575 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.026862 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.019854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4169 %
Double Excitation Contribution (+/-): 0.0123 % / 1.5708 %
||T1||/||T2|| : 7.8846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.480582 |
| 3 1 | 2 4 | 17 | | 0.846452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058734 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058265 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.044705 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.039431 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.046052 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.026093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7356 %
Double Excitation Contribution (+/-): 0.0608 % / 90.2036 %
||T1||/||T2|| : 0.3284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.247129 |
| 3 1 | 2 4 | 17 | | -0.087395 |
| 3 1 | 3 4 | 18 | | -0.167575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.472565 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.205524 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.604792 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.407832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.062404
Printed all double excitations greater than 0.190015
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= 0.227804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110076 2.995309
2 0.227828 6.199519
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.325309236334846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2313 %
Double Excitation Contribution (+/-): 0.0176 % / 0.7511 %
||T1||/||T2|| : 11.3618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.862201 |
| 3 1 | 2 4 | 17 | | -0.490237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.017537 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.050186 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041557 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.026807 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.019866 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4228 %
Double Excitation Contribution (+/-): 0.0123 % / 1.5649 %
||T1||/||T2|| : 7.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.480708 |
| 3 1 | 2 4 | 17 | | 0.846413 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058633 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058221 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.044610 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.039372 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.045854 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.026145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025117
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110086 2.995593
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.443051341889785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2339 %
Double Excitation Contribution (+/-): 0.0175 % / 0.7486 %
||T1||/||T2|| : 11.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.862220 |
| 3 1 | 2 4 | 17 | | -0.490230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.017521 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.050084 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041497 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.026751 |
| 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.019872 |
| 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017505
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.426215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2907723574 7.9123183336
2 0.3848187331 10.4714503970
3 0.4158800051 11.3166706037
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.262365006975443
@@ 4 2 -104.168318631250784
@@ 4 3 -104.137257359241516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4312 %
Double Excitation Contribution : 63.5688 %
||T1||/||T2|| : 0.7570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.603460 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.469501 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.388234 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.388234 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.283814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.120716
Printed all double excitations greater than 0.159460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7468 %
Double Excitation Contribution : 61.2532 %
||T1||/||T2|| : 0.7953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.622338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.594220 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.218796 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.218796 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.186070 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.190431 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.179400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.124494
Printed all double excitations greater than 0.156529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0205 %
Double Excitation Contribution : 99.9795 %
||T1||/||T2|| : 0.0143
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 | 14 | | -0.009504 |
| 2 3 | 2 1 | 15 | | -0.003108 |
| 3 2 | 1 1 | 9 | | 0.009504 |
| 3 2 | 2 1 | 10 | | 0.003108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.669982 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.220510 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.669982 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.220510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.002864
Printed all double excitations greater than 0.199979
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= 0.415880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290793 7.912873
2 0.384843 10.472104
3 0.415910 11.317489
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.137227285807782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4443 %
Double Excitation Contribution : 63.5557 %
||T1||/||T2|| : 0.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.603568 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.469397 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.388196 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.388196 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.283846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.120738
Printed all double excitations greater than 0.159444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7363 %
Double Excitation Contribution : 61.2637 %
||T1||/||T2|| : 0.7952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.622254 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.594286 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.218851 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.218851 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.186031 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.190425 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.179397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.124477
Printed all double excitations greater than 0.156542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0205 %
Double Excitation Contribution : 99.9795 %
||T1||/||T2|| : 0.0143
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 | 14 | | -0.009504 |
| 2 3 | 2 1 | 15 | | -0.003108 |
| 3 2 | 1 1 | 9 | | 0.009504 |
| 3 2 | 2 1 | 10 | | 0.003108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.669982 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.220510 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.669982 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.220510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.002864
Printed all double excitations greater than 0.199979
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= 0.384843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290853 7.914523
2 0.384915 10.474079
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.168222033251794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4895 %
Double Excitation Contribution : 63.5105 %
||T1||/||T2|| : 0.7580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.603943 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.469099 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.388061 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.388061 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.283870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.120813
Printed all double excitations greater than 0.159387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7223 %
Double Excitation Contribution : 61.2777 %
||T1||/||T2|| : 0.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.622140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.594378 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.219089 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.219089 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.185810 |
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.190382 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.179260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.124454
Printed all double excitations greater than 0.156560
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291029 7.919316
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291029 7.919307
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.262108185287943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6254 %
Double Excitation Contribution : 63.3746 %
||T1||/||T2|| : 0.7602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.605067 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.468281 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.387640 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.387640 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.283810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.121038
Printed all double excitations greater than 0.159216
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.430306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3119567320 8.4887744924
2 0.3356120851 9.1324693944
3 0.4201597843 11.4331293189
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.241180632291787
@@ 4 2 -104.217525279186972
@@ 4 3 -104.132977580078020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1056 %
Double Excitation Contribution (+/-): 0.0705 % / 99.8239 %
||T1||/||T2|| : 0.0325
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 | 14 | | -0.019492 |
| 2 3 | 2 1 | 15 | | 0.012025 |
| 3 2 | 1 1 | 9 | | 0.019492 |
| 3 2 | 2 1 | 10 | | -0.012025 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.665016 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.473557 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.473557 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.254118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.006499
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9285 %
Double Excitation Contribution (+/-): 0.0138 % / 1.0577 %
||T1||/||T2|| : 9.6088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.994521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.062203 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044947 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.044346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5357 %
Double Excitation Contribution (+/-): 0.0527 % / 97.4116 %
||T1||/||T2|| : 0.1613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.156655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.655414 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | -0.213546 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.655414 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | 0.213546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.031848
Printed all double excitations greater than 0.197448
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= 0.420160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311991 8.489699
2 0.335613 9.132481
3 0.420189 11.433914
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.132948745375543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1056 %
Double Excitation Contribution (+/-): 0.0705 % / 99.8239 %
||T1||/||T2|| : 0.0325
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 | 14 | | -0.019492 |
| 2 3 | 2 1 | 15 | | 0.012025 |
| 3 2 | 1 1 | 9 | | 0.019492 |
| 3 2 | 2 1 | 10 | | -0.012025 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.665016 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.473557 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.473557 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.254118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.006499
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9286 %
Double Excitation Contribution (+/-): 0.0138 % / 1.0576 %
||T1||/||T2|| : 9.6092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.994521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.062201 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044946 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.044346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5344 %
Double Excitation Contribution (+/-): 0.0527 % / 97.4129 %
||T1||/||T2|| : 0.1613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.156612 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.655418 |
| 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | -0.213548 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.655418 |
| 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | 0.213548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.031839
Printed all double excitations greater than 0.197449
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= 0.335613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312267 8.497221
2 0.335615 9.132547
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.217522429985095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1062 %
Double Excitation Contribution (+/-): 0.0704 % / 99.8234 %
||T1||/||T2|| : 0.0326
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 | 14 | | -0.019553 |
| 2 3 | 2 1 | 15 | | 0.012049 |
| 3 2 | 1 1 | 9 | | 0.019553 |
| 3 2 | 2 1 | 10 | | -0.012049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.664902 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.473577 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.473577 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.254060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.006518
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9286 %
Double Excitation Contribution (+/-): 0.0138 % / 1.0576 %
||T1||/||T2|| : 9.6092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.994521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.062201 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044946 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.044346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020702
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312342 8.499257
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.240795402598167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1064 %
Double Excitation Contribution (+/-): 0.0704 % / 99.8232 %
||T1||/||T2|| : 0.0326
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 | 14 | | -0.019579 |
| 2 3 | 2 1 | 15 | | 0.012053 |
| 3 2 | 1 1 | 9 | | 0.019579 |
| 3 2 | 2 1 | 10 | | -0.012053 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.664878 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.473578 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.473578 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.254061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.006525
Printed all double excitations greater than 0.199894
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.3542370937
Total MP2 energy: -104.5303990305
Total CC2 energy: -104.5321220175
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1339916 | 3.64610 | 29407.748 | 97.19 |
| ^1A1 | 2 | 0.2156082 | 5.86700 | 47320.537 | 98.56 |
| ^1A1 | 3 | 0.2253507 | 6.13211 | 49458.766 | 97.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1021483 | 2.77960 | 22418.950 | 99.78 |
| ^3A1 | 2 | 0.1847022 | 5.02600 | 40537.453 | 99.57 |
| ^3A1 | 3 | 0.1955627 | 5.32153 | 42921.041 | 99.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1534335 | 4.17514 | 33674.771 | 96.61 |
| ^1B1 | 2 | 0.2720418 | 7.40263 | 59706.268 | 97.09 |
| ^1B1 | 3 | 0.3769335 | 10.25688 | 82727.339 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1057623 | 2.87794 | 23212.148 | 99.78 |
| ^3B1 | 2 | 0.2270361 | 6.17797 | 49828.657 | 99.59 |
| ^3B1 | 3 | 0.3461854 | 9.42018 | 75978.910 | 99.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1534335 | 4.17514 | 33674.771 | 96.61 |
| ^1B2 | 2 | 0.2720418 | 7.40263 | 59706.268 | 97.09 |
| ^1B2 | 3 | 0.3769335 | 10.25688 | 82727.339 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1057623 | 2.87794 | 23212.148 | 99.78 |
| ^3B2 | 2 | 0.2270361 | 6.17797 | 49828.657 | 99.59 |
| ^3B2 | 3 | 0.3461854 | 9.42018 | 75978.910 | 99.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3568497 | 9.71037 | 78319.457 | 94.17 |
| ^1A2 | 2 | 0.5749973 | 15.64647 | 126197.330 | 1.26 |
| ^1A2 | 3 | 0.7139149 | 19.42661 | 156686.218 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3324782 | 9.04719 | 72970.540 | 99.87 |
| ^3A2 | 2 | 0.5720511 | 15.56630 | 125550.714 | 0.05 |
| ^3A2 | 3 | 0.7138683 | 19.42534 | 156675.975 | 0.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.3981304584
2 ^1A1 -104.3165137841
3 ^1A1 -104.3067712982
1 ^3A1 -104.4299737652
2 ^3A1 -104.3474197904
3 ^3A1 -104.3365593641
1 ^1B1 -104.3786884694
2 ^1B1 -104.2600802401
3 ^1B1 -104.1551885209
1 ^3B1 -104.4263596875
2 ^3B1 -104.3050859485
3 ^3B1 -104.1859366270
1 ^1B2 -104.3786884694
2 ^1B2 -104.2600802401
3 ^1B2 -104.1551885209
1 ^3B2 -104.4263596875
2 ^3B2 -104.3050859485
3 ^3B2 -104.1859366270
1 ^1A2 -104.1752723132
2 ^1A2 -103.9571246708
3 ^1A2 -103.8182070721
1 ^3A2 -104.1996437713
2 ^3A2 -103.9600708698
3 ^3A2 -103.8182537450
Total SCF energy: -104.3542370937
Total RSTAR energy: -104.5321220175
Total CCSD energy: -104.5509761375
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1310373 | 3.56571 | 28759.358 | 93.13 |
| ^1A1 | 2 | 0.2161137 | 5.88075 | 47431.466 | 95.93 |
| ^1A1 | 3 | 0.2257779 | 6.14373 | 49552.516 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1062995 | 2.89256 | 23330.040 | 99.44 |
| ^3A1 | 2 | 0.1867704 | 5.08228 | 40991.363 | 98.90 |
| ^3A1 | 3 | 0.1985820 | 5.40369 | 43583.713 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1497351 | 4.07450 | 32863.047 | 91.18 |
| ^1B1 | 2 | 0.2677735 | 7.28649 | 58769.488 | 91.34 |
| ^1B1 | 3 | 0.3270066 | 8.89830 | 71769.657 | 34.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1094194 | 2.97745 | 24014.777 | 99.31 |
| ^3B1 | 2 | 0.2279293 | 6.20227 | 50024.701 | 98.62 |
| ^3B1 | 3 | 0.3281347 | 8.92900 | 72017.239 | 17.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1497351 | 4.07450 | 32863.047 | 91.18 |
| ^1B2 | 2 | 0.2677735 | 7.28649 | 58769.488 | 91.34 |
| ^1B2 | 3 | 0.3270066 | 8.89830 | 71769.657 | 34.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1094194 | 2.97745 | 24014.777 | 99.31 |
| ^3B2 | 2 | 0.2279293 | 6.20227 | 50024.701 | 98.62 |
| ^3B2 | 3 | 0.3281347 | 8.92900 | 72017.239 | 17.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2973349 | 8.09089 | 65257.469 | 42.04 |
| ^1A2 | 2 | 0.3926708 | 10.68512 | 86181.278 | 36.50 |
| ^1A2 | 3 | 0.4262151 | 11.59790 | 93543.407 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3239118 | 8.81409 | 71090.420 | 0.12 |
| ^3A2 | 2 | 0.3353520 | 9.12539 | 73601.251 | 99.08 |
| ^3A2 | 3 | 0.4303056 | 11.70921 | 94441.171 | 2.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.4199388606
2 ^1A1 -104.3348624729
3 ^1A1 -104.3251982608
1 ^3A1 -104.4446766517
2 ^3A1 -104.3642057420
3 ^3A1 -104.3523941273
1 ^1B1 -104.4012410749
2 ^1B1 -104.2832026459
3 ^1B1 -104.2239695166
1 ^3B1 -104.4415567606
2 ^3B1 -104.3230468247
3 ^3B1 -104.2228414476
1 ^1B2 -104.4012410749
2 ^1B2 -104.2832026459
3 ^1B2 -104.2239695166
1 ^3B2 -104.4415567606
2 ^3B2 -104.3230468247
3 ^3B2 -104.2228414476
1 ^1A2 -104.2536412291
2 ^1A2 -104.1583053376
3 ^1A2 -104.1247610087
1 ^3A2 -104.2270643489
2 ^3A2 -104.2156241614
3 ^3A2 -104.1206704962
Total SCF energy: -104.3542370937
Total RSTAR energy: -104.5509761375
Total CC3 energy: -104.5531373643
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1308114 | 3.55956 | 28709.788 | 92.28 |
| ^1A1 | 2 | 0.2157352 | 5.87045 | 47348.403 | 95.58 |
| ^1A1 | 3 | 0.2250363 | 6.12355 | 49389.760 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1071632 | 2.91606 | 23519.608 | 99.38 |
| ^3A1 | 2 | 0.1868729 | 5.08507 | 41013.865 | 98.69 |
| ^3A1 | 3 | 0.1990059 | 5.41523 | 43676.755 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1489963 | 4.05439 | 32700.899 | 90.19 |
| ^1B1 | 2 | 0.2670450 | 7.26666 | 58609.601 | 90.36 |
| ^1B1 | 3 | 0.3166668 | 8.61694 | 69500.331 | 28.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1100860 | 2.99559 | 24161.089 | 99.23 |
| ^3B1 | 2 | 0.2278281 | 6.19952 | 50002.494 | 98.42 |
| ^3B1 | 3 | 0.3125580 | 8.50513 | 68598.541 | 9.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1489963 | 4.05439 | 32700.899 | 90.19 |
| ^1B2 | 2 | 0.2670450 | 7.26666 | 58609.601 | 90.36 |
| ^1B2 | 3 | 0.3166668 | 8.61694 | 69500.331 | 28.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1100860 | 2.99559 | 24161.089 | 99.23 |
| ^3B2 | 2 | 0.2278281 | 6.19952 | 50002.494 | 98.42 |
| ^3B2 | 3 | 0.3125580 | 8.50513 | 68598.541 | 9.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2910292 | 7.91931 | 63873.521 | 36.63 |
| ^1A2 | 2 | 0.3849153 | 10.47408 | 84479.150 | 38.72 |
| ^1A2 | 3 | 0.4159101 | 11.31749 | 91281.710 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3123420 | 8.49926 | 68551.136 | 0.11 |
| ^3A2 | 2 | 0.3356149 | 9.13255 | 73658.963 | 98.93 |
| ^3A2 | 3 | 0.4201886 | 11.43391 | 92220.741 | 2.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.4223259433
2 ^1A1 -104.3374021638
3 ^1A1 -104.3281010595
1 ^3A1 -104.4459741424
2 ^3A1 -104.3662644452
3 ^3A1 -104.3541314233
1 ^1B1 -104.4041411018
2 ^1B1 -104.2860923712
3 ^1B1 -104.2364705541
1 ^3B1 -104.4430513419
2 ^3B1 -104.3253092363
3 ^3B1 -104.2405794124
1 ^1B2 -104.4041411018
2 ^1B2 -104.2860923712
3 ^1B2 -104.2364705541
1 ^3B2 -104.4430513419
2 ^3B2 -104.3253092363
3 ^3B2 -104.2405794124
1 ^1A2 -104.2621081853
2 ^1A2 -104.1682220333
3 ^1A2 -104.1372272858
1 ^3A2 -104.2407954026
2 ^3A2 -104.2175224300
3 ^3A2 -104.1329487454
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 777.204 105.748
Date and time (Linux) : Wed Oct 9 16:35:59 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 57 seconds
Total wall time used in DALTON: 1 minute 46 seconds
Date and time (Linux) : Wed Oct 9 16:35:59 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink