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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:27:36 2019
Host name : nazare022.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.40357083 Isotope 1
5 : 0.00000000 0.00000000 -0.69642917 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6964291741
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
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 B 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.361739 0.000000 1.000000 0.000000
IC 2.361739 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213986.01 MHz ( 7.137805 cm-1)
@ Nuclear repulsion energy : 40.909090909091 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.14999156 0.38124050 1.27168142
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.402679 -7.950611 -1.741053 -0.709081 -0.281738
-0.099937
Huckel EWMO eigenvalues for symmetry : 2
-0.868249 -0.171651
Huckel EWMO eigenvalues for symmetry : 3
-0.868249 -0.171651
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:27:36 2019
Host name : nazare022.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -119.509435038 6.12D+00 -1.20D+02 5 1 1 0
Virial theorem: -V/T = 1.922990
@ MULPOP B -0.35; F 0.35;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -120.681544259 1.81D+00 -1.17D+00 5 1 1 0
Virial theorem: -V/T = 1.885556
@ MULPOP B -0.92; F 0.92;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -120.780291358 4.08D-01 -9.87D-02 5 1 1 0
Virial theorem: -V/T = 1.911242
@ MULPOP B -1.37; F 1.37;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -120.788842987 7.16D-02 -8.55D-03 5 1 1 0
Virial theorem: -V/T = 1.907878
@ MULPOP B -1.34; F 1.34;
-----------------------------------------------------------------------------
@ 5 -120.789359035 1.46D-02 -5.16D-04 5 1 1 0
Virial theorem: -V/T = 1.907911
@ MULPOP B -1.37; F 1.37;
-----------------------------------------------------------------------------
@ 6 -120.789395219 3.15D-03 -3.62D-05 5 1 1 0
Virial theorem: -V/T = 1.907863
@ MULPOP B -1.37; F 1.37;
-----------------------------------------------------------------------------
@ 7 -120.789396999 6.11D-04 -1.78D-06 5 1 1 0
Virial theorem: -V/T = 1.907879
@ MULPOP B -1.37; F 1.37;
-----------------------------------------------------------------------------
@ 8 -120.789397075 6.78D-05 -7.60D-08 5 1 1 0
Virial theorem: -V/T = 1.907875
@ MULPOP B -1.37; F 1.37;
-----------------------------------------------------------------------------
@ 9 -120.789397076 6.84D-06 -4.45D-10 5 1 1 0
Virial theorem: -V/T = 1.907875
@ MULPOP B -1.37; F 1.37;
-----------------------------------------------------------------------------
@ 10 -120.789397076 8.27D-07 -4.58D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -120.789397075914 8.27D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.60440948 -8.04786604 -1.84759364 -0.86785649 -0.33741873
0.21913172 0.42608022 0.87968219 1.01715404 1.55270087
1.62305986 2.58407791 3.82672835 4.53072241 7.99869900
8.42900676
2 B1 -1.22225466 0.19852719 0.70407085 1.24442677 1.65057983
4.59059621
3 B2 -1.22225466 0.19852719 0.70407085 1.24442677 1.65057983
4.59059621
4 A2 0.87968219 3.82672835
E(LUMO) : 0.19852719 au (symmetry 3)
- E(HOMO) : -0.33741873 au (symmetry 1)
------------------------------------------
gap : 0.53594592 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -120.789397075914
@ Nuclear repulsion: 40.909090909091
@ Electronic energy: -161.698487985005
@ Final gradient norm: 0.000000826809
Date and time (Linux) : Wed Oct 9 15:27:36 2019
Host name : nazare022.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0002 -1.0150 0.0298 0.0358 -0.0478 -0.0490 -0.0051
2 B :s 0.0002 -0.1805 -1.0446 1.2906 0.4760 -0.2017 -0.4446
3 B :s 0.0022 0.1197 0.6166 -0.8599 0.4044 1.3003 1.9913
4 B :pz 0.0018 -0.0893 -0.6618 1.1008 -0.5279 0.3165 0.9302
5 B :pz -0.0008 0.0451 0.3354 -0.5758 0.0802 0.9119 -1.1700
6 B :dxx -0.0012 -0.0024 0.0161 -0.0033 0.0027 -0.1012 -0.2591
7 B :dyy -0.0012 -0.0024 0.0161 -0.0033 0.0027 -0.1012 -0.2591
8 B :dzz -0.0004 -0.0139 -0.0560 0.0978 -0.0471 -0.0008 -0.2846
9 F :s -1.0027 0.0181 -0.0052 0.0136 -0.0181 -0.0041 -0.0144
10 F :s -0.0168 -0.1189 -1.0744 0.1182 -0.2607 -0.2241 0.0550
11 F :s 0.0100 0.1911 0.7858 -1.1752 0.1549 -0.7611 -0.5091
12 F :pz 0.0091 0.1009 0.1190 -1.1280 0.0067 -0.1450 -0.0273
13 F :pz -0.0071 -0.0805 -0.1543 0.3042 -0.1120 -0.1385 0.5463
14 F :dxx 0.0017 0.0071 -0.0047 -0.0017 0.0087 0.0104 -0.0019
15 F :dyy 0.0017 0.0071 -0.0047 -0.0017 0.0087 0.0104 -0.0019
16 F :dzz 0.0002 -0.0112 -0.0112 0.0114 -0.0187 -0.0001 -0.0116
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 -0.2667 0.9128 -0.4532 0.9900 -0.0000 1.2598
2 B :s -0.0000 -1.6211 3.8851 -3.0991 3.9090 -0.0000 5.8488
3 B :s 0.0000 0.4690 -3.0112 0.2667 -2.8819 0.0000 -3.0574
4 B :pz -0.0000 -0.2410 -0.9692 0.7618 -1.2643 -0.0000 3.8007
5 B :pz 0.0000 -0.2951 -0.1775 -0.2094 0.7099 0.0000 -1.7636
6 B :dxx 0.4921 0.4477 0.0707 0.6364 0.4614 -0.1645 -0.4139
7 B :dyy -0.4921 0.4477 0.0707 0.6364 0.4614 0.1645 -0.4139
8 B :dzz 0.0000 -0.5828 -0.6252 1.1895 -0.4645 0.0000 0.4377
9 F :s 0.0000 -0.0157 -0.1101 -0.0256 0.9570 0.0000 -0.5775
10 F :s 0.0000 -0.3084 -0.7083 -0.2080 3.5260 0.0000 -2.0781
11 F :s 0.0000 1.4888 1.0621 -0.1531 -5.0638 0.0000 -1.6407
12 F :pz -0.0000 0.4183 -1.1200 -0.3863 -0.5477 -0.0000 0.7285
13 F :pz -0.0000 -0.0358 2.8183 -0.4451 2.2107 -0.0000 -0.8089
14 F :dxx 0.0271 0.0133 -0.0676 -0.0337 0.0257 0.5181 -0.2846
15 F :dyy -0.0271 0.0133 -0.0676 -0.0337 0.0257 -0.5181 -0.2846
16 F :dzz 0.0000 -0.0125 0.0461 0.0085 0.3790 0.0000 0.5545
Orbital 15
1 B :s 3.4655
2 B :s 11.4878
3 B :s -6.6412
4 B :pz 2.5062
5 B :pz -1.1891
6 B :dxx -0.1332
7 B :dyy -0.1332
8 B :dzz -0.2150
9 F :s -0.2467
10 F :s -2.7867
11 F :s -5.2812
12 F :pz 0.2583
13 F :pz 2.0829
14 F :dxx 0.8705
15 F :dyy 0.8705
16 F :dzz 0.6300
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px 0.5889 -0.0640 1.5681 -1.6061 2.5378 2.9523
2 B :px -0.2904 -1.0860 -1.1703 0.1227 -1.1497 -1.3116
3 B :dxz 0.1291 -0.0551 -0.5094 -0.8753 1.5835 1.0015
4 F :px 0.9936 0.2770 -0.3279 -0.8662 -1.0315 -0.1582
5 F :px -0.4032 0.1810 -0.1057 2.8798 -1.1252 -1.9218
6 F :dxz -0.0695 -0.0187 -0.0328 0.0504 -0.0524 1.2461
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py 0.5889 -0.0640 1.5681 -1.6061 2.5378 2.9523
2 B :py -0.2904 -1.0860 -1.1703 0.1227 -1.1497 -1.3116
3 B :dyz 0.1291 -0.0551 -0.5094 -0.8753 1.5835 1.0015
4 F :py 0.9936 0.2770 -0.3279 -0.8662 -1.0315 -0.1582
5 F :py -0.4032 0.1810 -0.1057 2.8798 -1.1252 -1.9218
6 F :dyz -0.0695 -0.0187 -0.0328 0.0504 -0.0524 1.2461
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9841 -0.3290
2 F :dxy -0.0542 1.0363
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:27:36 2019
Host name : nazare022.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 : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -121.0171991493528765
Iter. 1: Coupled cluster CC2 energy : -121.0171105014082684
Iter. 2: Coupled cluster CC2 energy : -121.0182805106706638
Iter. 3: Coupled cluster CC2 energy : -121.0184063263405392
Iter. 4: Coupled cluster CC2 energy : -121.0183815402576499
Iter. 5: Coupled cluster CC2 energy : -121.0183806171990568
Iter. 6: Coupled cluster CC2 energy : -121.0183814061136758
Iter. 7: Coupled cluster CC2 energy : -121.0183814787975933
Iter. 8: Coupled cluster CC2 energy : -121.0183814755070983
CC2 energy converged to within 0.10D-07 is -121.018381475507
Final 2-norm of the CC vector function: 1.34550981D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.7893970759
Total MP2 energy: -121.0171991494
Total CC2 energy: -121.0183814755
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3234946954 8.8027384471
2 0.5241122353 14.2618194049
3 0.6721681985 18.2906271025
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.694886780081006
@@ 1 2 -120.494269240170993
@@ 1 3 -120.346213277028880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0648 %
Double Excitation Contribution : 1.9352 %
||T1||/||T2|| : 7.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.988677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.053923 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.082206 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.033479 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.033185 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.033185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7396 %
Double Excitation Contribution : 1.2604 %
||T1||/||T2|| : 8.8510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.982331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.060783 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.038343 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.024041 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.038342 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.024041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1159 %
Double Excitation Contribution : 3.8841 %
||T1||/||T2|| : 4.9745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.964738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.060639 |
| 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.047986 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | -0.053582 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.067929 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.045316 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | 0.051756 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.045313 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | 0.051756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039416
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3019627534 8.2168245010
2 0.4172006987 11.3526085042
3 0.6432158028 17.5027923386
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.716418722064702
@@ 1 2 -120.601180776834369
@@ 1 3 -120.375165672753567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5980 %
Double Excitation Contribution (+/-): 0.0782 % / 0.3239 %
||T1||/||T2|| : 15.7401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.991651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032051 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.022381 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.016188 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.016188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8425 %
Double Excitation Contribution (+/-): 0.0286 % / 0.1290 %
||T1||/||T2|| : 25.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.993237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.013608 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.008125 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.011825 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.010801 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.010801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199842
Printed all double excitations greater than 0.007938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7407 %
Double Excitation Contribution (+/-): 0.4407 % / 0.8185 %
||T1||/||T2|| : 8.8551
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 | 34 | | 0.980755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.029544 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.027381 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.032869 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.022677 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.023223 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.025723 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.022677 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.023223 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.025723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022443
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3076580763 8.3718021197
2 0.6614225103 17.9982220539
3 0.7072494927 19.2452376770
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.710723399198812
@@ 2 2 -120.356958965169767
@@ 2 3 -120.311131982851137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6970 %
Double Excitation Contribution : 2.3030 %
||T1||/||T2|| : 6.5132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.987290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060830 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100408 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.047328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197684
Printed all double excitations greater than 0.030351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9040 %
Double Excitation Contribution : 4.0960 %
||T1||/||T2|| : 4.8388
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 | | 0.968038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.058146 |
| 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | -0.046124 |
| 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.050292 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055434 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050207 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048608 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048914 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.069764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2014 %
Double Excitation Contribution : 1.7986 %
||T1||/||T2|| : 7.3890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.985961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049098 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.058646 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045970 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.037632 |
| 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.037632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026823
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466156933 6.7107543816
2 0.5925338985 16.1236675699
3 0.6562898744 17.8585559263
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.771765782242397
@@ 2 2 -120.425847576991600
@@ 2 3 -120.362091601072507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7353 %
Double Excitation Contribution (+/-): 0.0433 % / 0.2214 %
||T1||/||T2|| : 19.4113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.981919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010477 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026923 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013527 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.010546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7844 %
Double Excitation Contribution (+/-): 0.0491 % / 0.1666 %
||T1||/||T2|| : 21.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.981015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013692 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012097 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.009785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199784
Printed all double excitations greater than 0.009287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5318 %
Double Excitation Contribution (+/-): 0.4746 % / 0.9937 %
||T1||/||T2|| : 8.1920
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 | | 0.976067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027938 |
| 2 1 1 1 | 5 5 5 3 | 25 27 | (-) 1013 | -0.025784 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024919 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.024346 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024524 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.034720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024234
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3076580763 8.3718021197
2 0.6614225103 17.9982220539
3 0.7072494927 19.2452376770
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.710723399198812
@@ 3 2 -120.356958965169753
@@ 3 3 -120.311131982851165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6970 %
Double Excitation Contribution : 2.3030 %
||T1||/||T2|| : 6.5132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.987290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060830 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100408 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.047328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197684
Printed all double excitations greater than 0.030351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9040 %
Double Excitation Contribution : 4.0960 %
||T1||/||T2|| : 4.8388
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 | | 0.968038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.058146 |
| 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | -0.046124 |
| 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.050292 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048608 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048914 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055434 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050207 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.069764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2014 %
Double Excitation Contribution : 1.7986 %
||T1||/||T2|| : 7.3890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.985961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049098 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.058646 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045970 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.037632 |
| 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.037632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026823
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466156933 6.7107543816
2 0.5925338985 16.1236675699
3 0.6562898744 17.8585559263
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.771765782242397
@@ 3 2 -120.425847576991615
@@ 3 3 -120.362091601072507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7353 %
Double Excitation Contribution (+/-): 0.0433 % / 0.2214 %
||T1||/||T2|| : 19.4113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.981919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010477 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026923 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013527 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.010546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7844 %
Double Excitation Contribution (+/-): 0.0491 % / 0.1666 %
||T1||/||T2|| : 21.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.981015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013692 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012097 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.009785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199784
Printed all double excitations greater than 0.009287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5318 %
Double Excitation Contribution (+/-): 0.4746 % / 0.9937 %
||T1||/||T2|| : 8.1920
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 | | 0.976067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027938 |
| 3 1 1 1 | 5 5 5 3 | 25 27 | (-) 1013 | -0.025784 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.024346 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024524 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024919 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.034720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024234
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.801
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8669675335 23.5913866529
2 1.0297864133 28.0219137464
3 1.0376424460 28.2356872716
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.151413941959305
@@ 4 2 -119.988595062210706
@@ 4 3 -119.980739029471579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1193 %
Double Excitation Contribution : 6.8807 %
||T1||/||T2|| : 3.6788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.964574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.225890 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.054806 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.054802 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.054959 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.056551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.192997
Printed all double excitations greater than 0.052462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0896 %
Double Excitation Contribution : 13.9104 %
||T1||/||T2|| : 2.4877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.646546 |
| 3 2 | 1 1 | 11 | | 0.646485 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.325719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.185569
Printed all double excitations greater than 0.074593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2602 %
Double Excitation Contribution : 3.7398 %
||T1||/||T2|| : 5.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.685968 |
| 3 2 | 1 1 | 11 | | 0.686026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.051240 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.051244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196225
Printed all double excitations greater than 0.038677
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8189830078 22.2856612880
2 1.0269957553 27.9459760791
3 1.0293025100 28.0087460666
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.199398467659648
@@ 4 2 -119.991385720219824
@@ 4 3 -119.989078965554540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8253 %
Double Excitation Contribution (+/-): 0.0312 % / 0.1435 %
||T1||/||T2|| : 23.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.994534 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.012837 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.014132 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.013488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199825
Printed all double excitations greater than 0.008360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7119 %
Double Excitation Contribution (+/-): 0.4026 % / 0.8855 %
||T1||/||T2|| : 8.7541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.688748 |
| 3 2 | 1 1 | 11 | | 0.688528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.025260 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.025249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6404 %
Double Excitation Contribution (+/-): 0.4118 % / 5.9478 %
||T1||/||T2|| : 3.8372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676428 |
| 3 2 | 1 1 | 11 | | 0.676663 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.224699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193536
Printed all double excitations greater than 0.050437
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -121.0183814755070983
Iter. 1: Coupled cluster CCSD energy : -121.0269449773225716
Iter. 2: Coupled cluster CCSD energy : -121.0306459840779638
Iter. 3: Coupled cluster CCSD energy : -121.0305258322731277
Iter. 4: Coupled cluster CCSD energy : -121.0305151169999078
Iter. 5: Coupled cluster CCSD energy : -121.0305157844864965
Iter. 6: Coupled cluster CCSD energy : -121.0305141015252843
Iter. 7: Coupled cluster CCSD energy : -121.0305141182749225
Iter. 8: Coupled cluster CCSD energy : -121.0305141337103692
Iter. 9: Coupled cluster CCSD energy : -121.0305141322948685
CCSD energy converged to within 0.10D-07 is -121.030514132295
Final 2-norm of the CC vector function: 3.79099821D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.7893970759
Total RSTAR energy: -121.0183814755
Total CCSD energy: -121.0305141323
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3222682032 8.7693638959
2 0.5194694933 14.1354839668
3 0.6782852829 18.4570814360
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.708245929094403
@@ 1 2 -120.511044639022259
@@ 1 3 -120.352228849431668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6158 %
Double Excitation Contribution : 3.3842 %
||T1||/||T2|| : 5.3431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.981481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062017 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.119717 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.057865 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.040936 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.040936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9050 %
Double Excitation Contribution : 3.0950 %
||T1||/||T2|| : 5.5956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.974022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.104088 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.069617 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.043711 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.069617 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.043711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5018 %
Double Excitation Contribution : 4.4982 %
||T1||/||T2|| : 4.6077
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 | 34 | | -0.961220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.053443 |
| 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.042503 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | -0.058866 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.084429 |
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043840 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.044174 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | 0.045908 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | 0.045908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042418
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3025568333 8.2329902350
2 0.4206754943 11.4471625021
3 0.6469120475 17.6033722737
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.727957299040000
@@ 1 2 -120.609838638030567
@@ 1 3 -120.383602084827885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3132 %
Double Excitation Contribution (+/-): 0.0827 % / 0.6041 %
||T1||/||T2|| : 12.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.048893 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.031533 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.020567 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.020567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6786 %
Double Excitation Contribution (+/-): 0.0301 % / 0.2913 %
||T1||/||T2|| : 17.6100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.992700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.024479 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.012735 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.015442 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.020465 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.020465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199678
Printed all double excitations greater than 0.011339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6299 %
Double Excitation Contribution (+/-): 0.4319 % / 0.9381 %
||T1||/||T2|| : 8.4847
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 | 34 | | 0.979850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.028230 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.036374 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.043790 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023744 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023410
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3034465585 8.2572008917
2 0.6681263654 18.1806432284
3 0.6994825241 19.0338877110
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.727067573752365
@@ 2 2 -120.362387766942192
@@ 2 3 -120.331031608212129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3138 %
Double Excitation Contribution : 4.6862 %
||T1||/||T2|| : 4.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.079570 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.157296 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.072115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.195258
Printed all double excitations greater than 0.043295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8724 %
Double Excitation Contribution : 5.1276 %
||T1||/||T2|| : 4.3014
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 | | 0.957032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.047964 |
| 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.048855 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048089 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064391 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.051182 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.092304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194805
Printed all double excitations greater than 0.045288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3057 %
Double Excitation Contribution : 7.6943 %
||T1||/||T2|| : 3.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.947412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.123720 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.160035 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.112754 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.058018 |
| 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.058018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055477
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2485635531 6.7637583440
2 0.5945071790 16.1773632629
3 0.6618244088 18.0091582672
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.781950579194088
@@ 2 2 -120.436006953311264
@@ 2 3 -120.368689723500708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4988 %
Double Excitation Contribution (+/-): 0.0445 % / 0.4567 %
||T1||/||T2|| : 14.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.981385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017277 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.044430 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5018 %
Double Excitation Contribution (+/-): 0.0597 % / 0.4385 %
||T1||/||T2|| : 14.1319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.981314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032042 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026283 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0894 %
Double Excitation Contribution (+/-): 0.4334 % / 1.4772 %
||T1||/||T2|| : 7.1652
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 | | 0.972636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.029934 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.049629 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032447 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.046670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027645
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3034465585 8.2572008917
2 0.6681263654 18.1806432284
3 0.6994825241 19.0338877110
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.727067573752365
@@ 3 2 -120.362387766942192
@@ 3 3 -120.331031608212143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3138 %
Double Excitation Contribution : 4.6862 %
||T1||/||T2|| : 4.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.079570 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.157296 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.072115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.195258
Printed all double excitations greater than 0.043295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8724 %
Double Excitation Contribution : 5.1276 %
||T1||/||T2|| : 4.3014
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 | | 0.957032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.047964 |
| 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.048855 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048089 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064391 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.051182 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.092304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194805
Printed all double excitations greater than 0.045288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3057 %
Double Excitation Contribution : 7.6943 %
||T1||/||T2|| : 3.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.947412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.123720 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.160035 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.112754 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.058018 |
| 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.058018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055477
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2485635531 6.7637583440
2 0.5945071790 16.1773632629
3 0.6618244088 18.0091582672
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.781950579194088
@@ 3 2 -120.436006953311264
@@ 3 3 -120.368689723500722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4988 %
Double Excitation Contribution (+/-): 0.0445 % / 0.4567 %
||T1||/||T2|| : 14.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.981385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017277 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.044430 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5018 %
Double Excitation Contribution (+/-): 0.0597 % / 0.4385 %
||T1||/||T2|| : 14.1319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.981314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032042 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026283 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0894 %
Double Excitation Contribution (+/-): 0.4334 % / 1.4772 %
||T1||/||T2|| : 7.1652
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 | | 0.972636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.029934 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.049629 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032447 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.046670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027645
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7064031101 19.2222064360
2 0.8824775282 24.0134350772
3 0.9472040947 25.7747345462
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.324111022198124
@@ 4 2 -120.148036604070441
@@ 4 3 -120.083310037593478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2943 %
Double Excitation Contribution : 88.7057 %
||T1||/||T2|| : 0.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.325598 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.862997 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.253330 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.253330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.067214
Printed all double excitations greater than 0.188367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6563 %
Double Excitation Contribution : 21.3437 %
||T1||/||T2|| : 1.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.885280 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.370263 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.093891 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.093891 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.155686 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.114627 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.098619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.177377
Printed all double excitations greater than 0.092398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1034 %
Double Excitation Contribution : 92.8966 %
||T1||/||T2|| : 0.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.187741 |
| 3 2 | 1 1 | 11 | | -0.187741 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.677324 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.677324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.053304
Printed all double excitations greater than 0.192766
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6958628522 18.9353914282
2 0.8201640203 22.3177982729
3 0.9556936574 26.0057472977
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.334651280110521
@@ 4 2 -120.210350111947093
@@ 4 3 -120.074820474925019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0049 %
Double Excitation Contribution (+/-): 0.1943 % / 96.8007 %
||T1||/||T2|| : 0.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.120814 |
| 3 2 | 1 1 | 11 | | -0.120814 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.919464 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.233628 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.233628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.034670
Printed all double excitations greater than 0.196972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5115 %
Double Excitation Contribution (+/-): 0.0415 % / 0.4470 %
||T1||/||T2|| : 14.2721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.993669 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.017709 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.017709 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.025890 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.029465 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.023667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.1206 %
Double Excitation Contribution (+/-): 0.3006 % / 66.5789 %
||T1||/||T2|| : 0.7037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.403323 |
| 3 2 | 1 1 | 11 | | 0.403323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.571456 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.571455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.115101
Printed all double excitations greater than 0.163560
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -121.0305141322948685
Iter. 1: Coupled cluster CC3 energy : -121.0338427743476331
Iter. 2: Coupled cluster CC3 energy : -121.0338456442948711
Iter. 3: Coupled cluster CC3 energy : -121.0339493135154925
Iter. 4: Coupled cluster CC3 energy : -121.0339564782077844
Iter. 5: Coupled cluster CC3 energy : -121.0339544135653682
Iter. 6: Coupled cluster CC3 energy : -121.0339541378131116
Iter. 7: Coupled cluster CC3 energy : -121.0339541920693165
Iter. 8: Coupled cluster CC3 energy : -121.0339541927519775
CC3 energy converged to within 0.10D-07 is -121.033954192752
Final 2-norm of the CC vector function: 5.69616388D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.7893970759
Total RSTAR energy: -121.0305141323
Total CC3 energy: -121.0339541928
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.678285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3225301944 8.7764930402
2 0.5181427083 14.0993803121
3 0.6801043108 18.5065797039
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.711423998313265
@@ 1 2 -120.515811484418336
@@ 1 3 -120.353849881957160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1512 %
Double Excitation Contribution : 3.8488 %
||T1||/||T2|| : 4.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.979138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069981 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.126119 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059483 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.044062 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.044062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.196113
Printed all double excitations greater than 0.039237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4481 %
Double Excitation Contribution : 3.5519 %
||T1||/||T2|| : 5.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.972488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.105693 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080078 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.045235 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080078 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.045235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5484 %
Double Excitation Contribution : 6.4516 %
||T1||/||T2|| : 3.8079
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 | 34 | | -0.949417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.066971 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | -0.062194 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.108635 |
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.067633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193441
Printed all double excitations greater than 0.050800
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= 0.680104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322530 8.776494
2 0.518142 14.099365
3 0.680108 18.506673
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.353846450390463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1512 %
Double Excitation Contribution : 3.8488 %
||T1||/||T2|| : 4.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.979138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069981 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.126119 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059483 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.044062 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.044062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.196113
Printed all double excitations greater than 0.039237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4481 %
Double Excitation Contribution : 3.5519 %
||T1||/||T2|| : 5.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.972488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.105693 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080078 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.045235 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080078 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.045235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5484 %
Double Excitation Contribution : 6.4516 %
||T1||/||T2|| : 3.8079
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 | 34 | | -0.949417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.066971 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | -0.062194 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.108635 |
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.067633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193441
Printed all double excitations greater than 0.050800
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= 0.518142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322560 8.777307
2 0.518228 14.101711
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -120.515725822545363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1739 %
Double Excitation Contribution : 3.8261 %
||T1||/||T2|| : 5.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.979254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069560 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.125818 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059438 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.043931 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.043931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196137
Printed all double excitations greater than 0.039121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4736 %
Double Excitation Contribution : 3.5264 %
||T1||/||T2|| : 5.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.972606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.105675 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.079461 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.045186 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.079461 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.045186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037557
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322594 8.778227
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -120.711360258869959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1989 %
Double Excitation Contribution : 3.8011 %
||T1||/||T2|| : 5.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.979381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069098 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.125473 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059372 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.043789 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.043789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038993
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.646912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3031661631 8.2495709433
2 0.4216934180 11.4748616147
3 0.6503551486 17.6970638211
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.730788029662079
@@ 1 2 -120.612260774798656
@@ 1 3 -120.383599044166687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2377 %
Double Excitation Contribution (+/-): 0.0923 % / 0.6700 %
||T1||/||T2|| : 11.4098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051471 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.032358 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.022055 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.022055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6447 %
Double Excitation Contribution (+/-): 0.0337 % / 0.3216 %
||T1||/||T2|| : 16.7468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.992598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.026265 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.012935 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.015660 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.021460 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.021460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1674 %
Double Excitation Contribution (+/-): 0.5966 % / 1.2360 %
||T1||/||T2|| : 7.3190
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 | 34 | | 0.977153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.030481 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.047120 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.055764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027074
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= 0.650355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303167 8.249592
2 0.421694 11.474881
3 0.650367 17.697378
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.383587488501377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2377 %
Double Excitation Contribution (+/-): 0.0923 % / 0.6700 %
||T1||/||T2|| : 11.4098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051471 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.032358 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.022055 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.022055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6447 %
Double Excitation Contribution (+/-): 0.0337 % / 0.3216 %
||T1||/||T2|| : 16.7468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.992598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.026265 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.012935 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.015660 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.021460 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.021460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1674 %
Double Excitation Contribution (+/-): 0.5966 % / 1.2360 %
||T1||/||T2|| : 7.3190
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 | 34 | | 0.977153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.030481 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.047120 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.055764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027074
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= 0.421694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303190 8.250223
2 0.421670 11.474236
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -120.612283772502153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2422 %
Double Excitation Contribution (+/-): 0.0917 % / 0.6661 %
||T1||/||T2|| : 11.4442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051311 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.032316 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.021974 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.021974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6462 %
Double Excitation Contribution (+/-): 0.0335 % / 0.3204 %
||T1||/||T2|| : 16.7812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.992605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.026190 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.012931 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.015652 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.021437 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.021437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011897
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303202 8.250533
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -120.730752663230732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2442 %
Double Excitation Contribution (+/-): 0.0914 % / 0.6644 %
||T1||/||T2|| : 11.4594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051241 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.032299 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.021941 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.021941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.017387
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.699483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036019166 8.2614283990
2 0.6692245914 18.2105274791
3 0.6958321043 18.9345547350
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.730352276169057
@@ 2 2 -120.364729601362058
@@ 2 3 -120.338122088479679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8460 %
Double Excitation Contribution : 5.1540 %
||T1||/||T2|| : 4.2898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088619 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163705 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3643 %
Double Excitation Contribution : 7.6357 %
||T1||/||T2|| : 3.4780
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 | | 0.937924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059986 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057465 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111966 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056369 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.116839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192213
Printed all double excitations greater than 0.055266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3291 %
Double Excitation Contribution : 11.6709 %
||T1||/||T2|| : 2.7511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.917695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.212533 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172345 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.116726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.187967
Printed all double excitations greater than 0.068326
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= 0.695832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303602 8.261436
2 0.669221 18.210434
3 0.695838 18.934717
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.338116142761947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8461 %
Double Excitation Contribution : 5.1539 %
||T1||/||T2|| : 4.2898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088618 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163704 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3651 %
Double Excitation Contribution : 7.6349 %
||T1||/||T2|| : 3.4782
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 | | 0.937944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059987 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057467 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111941 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056349 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.116842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192214
Printed all double excitations greater than 0.055263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3283 %
Double Excitation Contribution : 11.6717 %
||T1||/||T2|| : 2.7510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.917711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.212545 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172351 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.116729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.187966
Printed all double excitations greater than 0.068328
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= 0.669221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303605 8.261523
2 0.669236 18.210843
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.364718018831169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8502 %
Double Excitation Contribution : 5.1498 %
||T1||/||T2|| : 4.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088525 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163660 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.194782
Printed all double excitations greater than 0.045386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3970 %
Double Excitation Contribution : 7.6030 %
||T1||/||T2|| : 3.4861
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 | | 0.938132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059858 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057375 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111305 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056389 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.116565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192247
Printed all double excitations greater than 0.055147
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303643 8.262548
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -120.730311141714239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8984 %
Double Excitation Contribution : 5.1016 %
||T1||/||T2|| : 4.3130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.973060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087515 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163043 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045173
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.661824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2494517104 6.7879263338
2 0.5935470224 16.1512360737
3 0.6623820660 18.0243328908
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.784502482342191
@@ 2 2 -120.440407170332278
@@ 2 3 -120.371572126786717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4526 %
Double Excitation Contribution (+/-): 0.0494 % / 0.4980 %
||T1||/||T2|| : 13.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.980960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019068 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045955 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.0715 % / 0.5131 %
||T1||/||T2|| : 13.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.980608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015987 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035697 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027089 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5693 %
Double Excitation Contribution (+/-): 0.6026 % / 2.8281 %
||T1||/||T2|| : 5.3056
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 | | 0.964594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.039237 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.102089 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039587 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.058931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037044
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= 0.662382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249452 6.787930
2 0.593547 16.151231
3 0.662384 18.024380
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.371570408782915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4526 %
Double Excitation Contribution (+/-): 0.0494 % / 0.4980 %
||T1||/||T2|| : 13.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.980960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019068 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045955 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.0715 % / 0.5131 %
||T1||/||T2|| : 13.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.980608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015987 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035697 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027089 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5693 %
Double Excitation Contribution (+/-): 0.6026 % / 2.8281 %
||T1||/||T2|| : 5.3056
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 | | 0.964595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.039237 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.102089 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039587 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.058931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037044
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= 0.593547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249448 6.787814
2 0.593582 16.152179
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.440372521058961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4534 %
Double Excitation Contribution (+/-): 0.0493 % / 0.4973 %
||T1||/||T2|| : 13.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.980969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019038 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045931 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4165 %
Double Excitation Contribution (+/-): 0.0713 % / 0.5122 %
||T1||/||T2|| : 13.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.980624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015913 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035673 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027079 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015277
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249437 6.787516
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -120.784517555251981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4577 %
Double Excitation Contribution (+/-): 0.0488 % / 0.4935 %
||T1||/||T2|| : 13.5425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.981010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018872 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045786 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014728
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.699483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036019166 8.2614283990
2 0.6692245914 18.2105274791
3 0.6958321043 18.9345547350
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.730352276169057
@@ 3 2 -120.364729601362058
@@ 3 3 -120.338122088479679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8460 %
Double Excitation Contribution : 5.1540 %
||T1||/||T2|| : 4.2898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088619 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163705 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3643 %
Double Excitation Contribution : 7.6357 %
||T1||/||T2|| : 3.4780
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 | | 0.937924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059986 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057465 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111966 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056369 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.116839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192213
Printed all double excitations greater than 0.055266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3291 %
Double Excitation Contribution : 11.6709 %
||T1||/||T2|| : 2.7511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.917695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.212533 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172345 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.116726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.187967
Printed all double excitations greater than 0.068326
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= 0.695832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303602 8.261436
2 0.669221 18.210434
3 0.695838 18.934717
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.338116142761947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8461 %
Double Excitation Contribution : 5.1539 %
||T1||/||T2|| : 4.2898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088618 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163704 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3651 %
Double Excitation Contribution : 7.6349 %
||T1||/||T2|| : 3.4782
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 | | 0.937944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059987 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057467 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111941 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056349 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.116842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192214
Printed all double excitations greater than 0.055263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3283 %
Double Excitation Contribution : 11.6717 %
||T1||/||T2|| : 2.7510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.917711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.212545 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172351 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.116729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.187966
Printed all double excitations greater than 0.068328
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= 0.669221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303605 8.261523
2 0.669236 18.210843
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.364718018831169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8502 %
Double Excitation Contribution : 5.1498 %
||T1||/||T2|| : 4.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088525 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163660 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.194782
Printed all double excitations greater than 0.045386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3970 %
Double Excitation Contribution : 7.6030 %
||T1||/||T2|| : 3.4861
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 | | 0.938132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059858 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057375 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111305 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056389 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.116565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192247
Printed all double excitations greater than 0.055147
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303643 8.262548
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -120.730311141714239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8984 %
Double Excitation Contribution : 5.1016 %
||T1||/||T2|| : 4.3130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.973060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087515 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163043 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045173
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.661824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2494517104 6.7879263338
2 0.5935470224 16.1512360737
3 0.6623820660 18.0243328908
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.784502482342191
@@ 3 2 -120.440407170332278
@@ 3 3 -120.371572126786717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4526 %
Double Excitation Contribution (+/-): 0.0494 % / 0.4980 %
||T1||/||T2|| : 13.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.980960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019068 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045955 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.0715 % / 0.5131 %
||T1||/||T2|| : 13.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.980608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015987 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035697 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027089 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5693 %
Double Excitation Contribution (+/-): 0.6026 % / 2.8281 %
||T1||/||T2|| : 5.3056
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 | | 0.964594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.039237 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.102089 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039587 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.058931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037044
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= 0.662382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249452 6.787930
2 0.593547 16.151231
3 0.662384 18.024380
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.371570408782901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4526 %
Double Excitation Contribution (+/-): 0.0494 % / 0.4980 %
||T1||/||T2|| : 13.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.980960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019068 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045955 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.0715 % / 0.5131 %
||T1||/||T2|| : 13.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.980608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015987 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035697 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027089 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5693 %
Double Excitation Contribution (+/-): 0.6026 % / 2.8281 %
||T1||/||T2|| : 5.3056
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 | | 0.964595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.039237 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.102089 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039587 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.058931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037044
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= 0.593547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249448 6.787814
2 0.593582 16.152179
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.440372521058961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4534 %
Double Excitation Contribution (+/-): 0.0493 % / 0.4973 %
||T1||/||T2|| : 13.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.980969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019038 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045931 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4165 %
Double Excitation Contribution (+/-): 0.0713 % / 0.5122 %
||T1||/||T2|| : 13.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.980624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015913 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035673 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027079 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015277
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249437 6.787516
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -120.784517555251981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4577 %
Double Excitation Contribution (+/-): 0.0488 % / 0.4935 %
||T1||/||T2|| : 13.5425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.981010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018872 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045786 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014728
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.947204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6682048908 18.1827800135
2 0.8741221757 23.7860743694
3 0.9205758519 25.0501431997
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.365749301991556
@@ 4 2 -120.159832017054214
@@ 4 3 -120.113378340881354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3712 %
Double Excitation Contribution : 92.6288 %
||T1||/||T2|| : 0.2821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.261452 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.890104 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.239743 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.239743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.054300
Printed all double excitations greater than 0.192488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0639 %
Double Excitation Contribution : 22.9361 %
||T1||/||T2|| : 1.8330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.876945 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.331705 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.158053 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.158053 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.169367 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.121372 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.096116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.175572
Printed all double excitations greater than 0.095783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0638 %
Double Excitation Contribution : 95.9362 %
||T1||/||T2|| : 0.2058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.141672 |
| 3 2 | 1 1 | 11 | | -0.141672 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.687188 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.687188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.040318
Printed all double excitations greater than 0.195894
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= 0.920576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.668549 18.192154
2 0.874208 23.788421
3 0.920758 25.055087
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= 0.920758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.668547 18.192091
2 0.874208 23.788405
3 0.920756 25.055054
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.113197871136776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3985 %
Double Excitation Contribution : 92.6015 %
||T1||/||T2|| : 0.2827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.261952 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.889852 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.239997 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.239997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.054400
Printed all double excitations greater than 0.192459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0897 %
Double Excitation Contribution : 22.9103 %
||T1||/||T2|| : 1.8344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.877090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.332104 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.157433 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.157433 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.169287 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.121349 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.096159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.175602
Printed all double excitations greater than 0.095729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0775 %
Double Excitation Contribution : 95.9225 %
||T1||/||T2|| : 0.2062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.141910 |
| 3 2 | 1 1 | 11 | | -0.141910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.687154 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.687154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.040386
Printed all double excitations greater than 0.195880
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= 0.874208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669132 18.208008
2 0.874354 23.792374
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= 0.874354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669130 18.207959
2 0.874353 23.792362
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.159600967563492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4466 %
Double Excitation Contribution : 92.5534 %
||T1||/||T2|| : 0.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.262827 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.889439 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.240387 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.240387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.054577
Printed all double excitations greater than 0.192409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1367 %
Double Excitation Contribution : 22.8633 %
||T1||/||T2|| : 1.8368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.877354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.332765 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.156355 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.156355 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.169137 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.121278 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.096224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.175655
Printed all double excitations greater than 0.095631
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.671471 18.271655
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.671471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.671446 18.270983
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.362507884827210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6398 %
Double Excitation Contribution : 92.3602 %
||T1||/||T2|| : 0.2876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.266320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.887783 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.241914 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.241914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.055280
Printed all double excitations greater than 0.192208
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.955694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6532002604 17.7744832524
2 0.8196597419 22.3040761591
3 0.9305075305 25.3203979225
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.380753932328091
@@ 4 2 -120.214294450822052
@@ 4 3 -120.103446662258648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1825 %
Double Excitation Contribution (+/-): 0.2277 % / 97.5898 %
||T1||/||T2|| : 0.1494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.102934 |
| 3 2 | 1 1 | 11 | | -0.102934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.927521 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.219461 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.219461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.029547
Printed all double excitations greater than 0.197805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4328 %
Double Excitation Contribution (+/-): 0.0476 % / 0.5196 %
||T1||/||T2|| : 13.2406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.993540 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.021582 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.021582 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.028023 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.030362 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.023977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5577 %
Double Excitation Contribution (+/-): 0.3502 % / 79.0921 %
||T1||/||T2|| : 0.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.313402 |
| 3 2 | 1 1 | 11 | | 0.313402 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.622406 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.622406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.090681
Printed all double excitations greater than 0.178261
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= 0.930508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653564 17.784394
2 0.819665 22.304220
3 0.930670 25.324810
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= 0.930670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653562 17.784333
2 0.819665 22.304219
3 0.930669 25.324789
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.103285290893623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1880 %
Double Excitation Contribution (+/-): 0.2276 % / 97.5844 %
||T1||/||T2|| : 0.1496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.103062 |
| 3 2 | 1 1 | 11 | | -0.103062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.927420 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.219701 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.219701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.029584
Printed all double excitations greater than 0.197800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4331 %
Double Excitation Contribution (+/-): 0.0476 % / 0.5193 %
||T1||/||T2|| : 13.2439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.993539 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.021551 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.021551 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.028021 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.030360 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.023977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6150 %
Double Excitation Contribution (+/-): 0.3496 % / 79.0353 %
||T1||/||T2|| : 0.5096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.313882 |
| 3 2 | 1 1 | 11 | | 0.313882 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.622197 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.622197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.090808
Printed all double excitations greater than 0.178196
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= 0.819665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655081 17.825673
2 0.819709 22.305407
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.214245560186995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2118 %
Double Excitation Contribution (+/-): 0.2271 % / 97.5611 %
||T1||/||T2|| : 0.1504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.103618 |
| 3 2 | 1 1 | 11 | | -0.103618 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.927013 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.220660 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.220660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.029744
Printed all double excitations greater than 0.197776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4351 %
Double Excitation Contribution (+/-): 0.0473 % / 0.5176 %
||T1||/||T2|| : 13.2675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.993545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.021523 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.021523 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.027956 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.030337 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.023970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015032
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657109 17.880845
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657086 17.880222
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.376868112172986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2442 %
Double Excitation Contribution (+/-): 0.2259 % / 97.5298 %
||T1||/||T2|| : 0.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.104371 |
| 3 2 | 1 1 | 11 | | -0.104371 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.926480 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.221883 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.221883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.029961
Printed all double excitations greater than 0.197743
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -120.7893970759
Total MP2 energy: -121.0171991494
Total CC2 energy: -121.0183814755
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3234947 | 8.80274 | 70998.878 | 98.06 |
| ^1A1 | 2 | 0.5241122 | 14.26182 | 115029.339 | 98.74 |
| ^1A1 | 3 | 0.6721682 | 18.29063 | 147523.866 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3019628 | 8.21682 | 66273.163 | 99.60 |
| ^3A1 | 2 | 0.4172007 | 11.35261 | 91564.969 | 99.84 |
| ^3A1 | 3 | 0.6432158 | 17.50279 | 141169.550 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3076581 | 8.37180 | 67523.142 | 97.70 |
| ^1B1 | 2 | 0.6614225 | 17.99822 | 145165.460 | 95.90 |
| ^1B1 | 3 | 0.7072495 | 19.24524 | 155223.320 | 98.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2466157 | 6.71075 | 54125.888 | 99.74 |
| ^3B1 | 2 | 0.5925339 | 16.12367 | 130046.158 | 99.78 |
| ^3B1 | 3 | 0.6562899 | 17.85856 | 144038.977 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3076581 | 8.37180 | 67523.142 | 97.70 |
| ^1B2 | 2 | 0.6614225 | 17.99822 | 145165.460 | 95.90 |
| ^1B2 | 3 | 0.7072495 | 19.24524 | 155223.320 | 98.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2466157 | 6.71075 | 54125.888 | 99.74 |
| ^3B2 | 2 | 0.5925339 | 16.12367 | 130046.158 | 99.78 |
| ^3B2 | 3 | 0.6562899 | 17.85856 | 144038.977 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8669675 | 23.59139 | 190277.378 | 93.12 |
| ^1A2 | 2 | 1.0297864 | 28.02191 | 226011.991 | 86.09 |
| ^1A2 | 3 | 1.0376424 | 28.23569 | 227736.191 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8189830 | 22.28566 | 179745.992 | 99.83 |
| ^3A2 | 2 | 1.0269958 | 27.94598 | 225399.513 | 98.71 |
| ^3A2 | 3 | 1.0293025 | 28.00875 | 225905.787 | 93.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -120.6948867801
2 ^1A1 -120.4942692402
3 ^1A1 -120.3462132770
1 ^3A1 -120.7164187221
2 ^3A1 -120.6011807768
3 ^3A1 -120.3751656728
1 ^1B1 -120.7107233992
2 ^1B1 -120.3569589652
3 ^1B1 -120.3111319829
1 ^3B1 -120.7717657822
2 ^3B1 -120.4258475770
3 ^3B1 -120.3620916011
1 ^1B2 -120.7107233992
2 ^1B2 -120.3569589652
3 ^1B2 -120.3111319829
1 ^3B2 -120.7717657822
2 ^3B2 -120.4258475770
3 ^3B2 -120.3620916011
1 ^1A2 -120.1514139420
2 ^1A2 -119.9885950622
3 ^1A2 -119.9807390295
1 ^3A2 -120.1993984677
2 ^3A2 -119.9913857202
3 ^3A2 -119.9890789656
Total SCF energy: -120.7893970759
Total RSTAR energy: -121.0183814755
Total CCSD energy: -121.0305141323
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3222682 | 8.76936 | 70729.694 | 96.62 |
| ^1A1 | 2 | 0.5194695 | 14.13548 | 114010.374 | 96.91 |
| ^1A1 | 3 | 0.6782853 | 18.45708 | 148866.411 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3025568 | 8.23299 | 66403.549 | 99.31 |
| ^3A1 | 2 | 0.4206755 | 11.44716 | 92327.598 | 99.68 |
| ^3A1 | 3 | 0.6469120 | 17.60337 | 141980.782 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3034466 | 8.25720 | 66598.821 | 95.31 |
| ^1B1 | 2 | 0.6681264 | 18.18064 | 146636.786 | 94.87 |
| ^1B1 | 3 | 0.6994825 | 19.03389 | 153518.668 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2485636 | 6.76376 | 54553.394 | 99.50 |
| ^3B1 | 2 | 0.5945072 | 16.17736 | 130479.243 | 99.50 |
| ^3B1 | 3 | 0.6618244 | 18.00916 | 145253.667 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3034466 | 8.25720 | 66598.821 | 95.31 |
| ^1B2 | 2 | 0.6681264 | 18.18064 | 146636.786 | 94.87 |
| ^1B2 | 3 | 0.6994825 | 19.03389 | 153518.668 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2485636 | 6.76376 | 54553.394 | 99.50 |
| ^3B2 | 2 | 0.5945072 | 16.17736 | 130479.243 | 99.50 |
| ^3B2 | 3 | 0.6618244 | 18.00916 | 145253.667 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7064031 | 19.22221 | 155037.561 | 11.29 |
| ^1A2 | 2 | 0.8824775 | 24.01344 | 193681.428 | 78.66 |
| ^1A2 | 3 | 0.9472041 | 25.77473 | 207887.268 | 7.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6958629 | 18.93539 | 152724.242 | 3.00 |
| ^3A2 | 2 | 0.8201640 | 22.31780 | 180005.194 | 99.51 |
| ^3A2 | 3 | 0.9556937 | 26.00575 | 209750.511 | 33.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -120.7082459291
2 ^1A1 -120.5110446390
3 ^1A1 -120.3522288494
1 ^3A1 -120.7279572990
2 ^3A1 -120.6098386380
3 ^3A1 -120.3836020848
1 ^1B1 -120.7270675738
2 ^1B1 -120.3623877669
3 ^1B1 -120.3310316082
1 ^3B1 -120.7819505792
2 ^3B1 -120.4360069533
3 ^3B1 -120.3686897235
1 ^1B2 -120.7270675738
2 ^1B2 -120.3623877669
3 ^1B2 -120.3310316082
1 ^3B2 -120.7819505792
2 ^3B2 -120.4360069533
3 ^3B2 -120.3686897235
1 ^1A2 -120.3241110222
2 ^1A2 -120.1480366041
3 ^1A2 -120.0833100376
1 ^3A2 -120.3346512801
2 ^3A2 -120.2103501119
3 ^3A2 -120.0748204749
Total SCF energy: -120.7893970759
Total RSTAR energy: -121.0305141323
Total CC3 energy: -121.0339541928
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3225939 | 8.77823 | 70801.184 | 96.20 |
| ^1A1 | 2 | 0.5182284 | 14.10171 | 113737.979 | 96.47 |
| ^1A1 | 3 | 0.6801077 | 18.50667 | 149266.395 | 93.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3032015 | 8.25053 | 66545.043 | 99.24 |
| ^3A1 | 2 | 0.4216704 | 11.47424 | 92545.959 | 99.65 |
| ^3A1 | 3 | 0.6503667 | 17.69738 | 142738.991 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3036431 | 8.26255 | 66641.946 | 94.90 |
| ^1B1 | 2 | 0.6692362 | 18.21084 | 146880.361 | 92.40 |
| ^1B1 | 3 | 0.6958380 | 18.93472 | 152718.798 | 88.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2494366 | 6.78752 | 54745.014 | 99.46 |
| ^3B1 | 2 | 0.5935817 | 16.15218 | 130276.117 | 99.42 |
| ^3B1 | 3 | 0.6623838 | 18.02438 | 145376.435 | 96.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3036431 | 8.26255 | 66641.946 | 94.90 |
| ^1B2 | 2 | 0.6692362 | 18.21084 | 146880.361 | 92.40 |
| ^1B2 | 3 | 0.6958380 | 18.93472 | 152718.798 | 88.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2494366 | 6.78752 | 54745.014 | 99.46 |
| ^3B2 | 2 | 0.5935817 | 16.15218 | 130276.117 | 99.42 |
| ^3B2 | 3 | 0.6623838 | 18.02438 | 145376.435 | 96.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6714463 | 18.27098 | 147365.430 | 7.64 |
| ^1A2 | 2 | 0.8743532 | 23.79236 | 191898.350 | 77.14 |
| ^1A2 | 3 | 0.9207563 | 25.05505 | 202082.652 | 4.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6570861 | 17.88022 | 144213.724 | 2.24 |
| ^3A2 | 2 | 0.8197086 | 22.30541 | 179905.248 | 99.44 |
| ^3A2 | 3 | 0.9306689 | 25.32479 | 204258.212 | 20.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -120.7113602589
2 ^1A1 -120.5157258225
3 ^1A1 -120.3538464504
1 ^3A1 -120.7307526632
2 ^3A1 -120.6122837725
3 ^3A1 -120.3835874885
1 ^1B1 -120.7303111417
2 ^1B1 -120.3647180188
3 ^1B1 -120.3381161428
1 ^3B1 -120.7845175553
2 ^3B1 -120.4403725211
3 ^3B1 -120.3715704088
1 ^1B2 -120.7303111417
2 ^1B2 -120.3647180188
3 ^1B2 -120.3381161428
1 ^3B2 -120.7845175553
2 ^3B2 -120.4403725211
3 ^3B2 -120.3715704088
1 ^1A2 -120.3625078848
2 ^1A2 -120.1596009676
3 ^1A2 -120.1131978711
1 ^3A2 -120.3768681122
2 ^3A2 -120.2142455602
3 ^3A2 -120.1032852909
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1132.684 147.188
Date and time (Linux) : Wed Oct 9 15:30:03 2019
Host name : nazare022.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 53 seconds
Total wall time used in DALTON: 2 minutes 27 seconds
Date and time (Linux) : Wed Oct 9 15:30:03 2019
Host name : nazare022.cluster
Reference in New Issue Copy Permalink