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BSE-PES/Data/diatomics/BF/DZ/bf_bf-14.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 15:29:57 2019
Host name : nazare079.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 1.400
*******************************************************************
*********** 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 0.51363560 Isotope 1
5 : 0.00000000 0.00000000 -0.88636440 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 -0.8863644034
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.825626 0.000000 1.000000 0.000000
IC 3.825626 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 132103.61 MHz ( 4.406502 cm-1)
@ Nuclear repulsion energy : 32.142857142857 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 0.19089835 0.48521518 1.61850363
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
-26.391464 -7.826196 -1.788232 -0.746174 -0.325980
-0.107055
Huckel EWMO eigenvalues for symmetry : 2
-0.838697 -0.201203
Huckel EWMO eigenvalues for symmetry : 3
-0.838697 -0.201203
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:29:57 2019
Host name : nazare079.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 -122.312699747 3.96D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.971022
@ MULPOP B -0.17; F 0.17;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -122.930517151 1.23D+00 -6.18D-01 5 1 1 0
Virial theorem: -V/T = 1.939442
@ MULPOP B -0.54; F 0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -122.980524195 2.68D-01 -5.00D-02 5 1 1 0
Virial theorem: -V/T = 1.956590
@ MULPOP B -0.80; F 0.80;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -122.985112305 5.88D-02 -4.59D-03 5 1 1 0
Virial theorem: -V/T = 1.954192
@ MULPOP B -0.79; F 0.79;
-----------------------------------------------------------------------------
@ 5 -122.985459011 1.29D-02 -3.47D-04 5 1 1 0
Virial theorem: -V/T = 1.954544
@ MULPOP B -0.81; F 0.81;
-----------------------------------------------------------------------------
@ 6 -122.985486193 2.09D-03 -2.72D-05 5 1 1 0
Virial theorem: -V/T = 1.954475
@ MULPOP B -0.81; F 0.81;
-----------------------------------------------------------------------------
@ 7 -122.985486959 3.45D-04 -7.66D-07 5 1 1 0
Virial theorem: -V/T = 1.954489
@ MULPOP B -0.82; F 0.82;
-----------------------------------------------------------------------------
@ 8 -122.985486974 3.86D-05 -1.50D-08 5 1 1 0
Virial theorem: -V/T = 1.954486
@ MULPOP B -0.82; F 0.82;
-----------------------------------------------------------------------------
@ 9 -122.985486974 2.84D-06 -1.72D-10 5 1 1 0
Virial theorem: -V/T = 1.954487
@ MULPOP B -0.82; F 0.82;
-----------------------------------------------------------------------------
@ 10 -122.985486974 3.58D-07 -5.40D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -122.985486973989 3.58D-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 -26.47417867 -7.72454007 -1.95646590 -1.00601671 -0.34695373
0.23191246 0.44251002 0.88200057 0.95598333 1.45637733
1.74653243 2.44412365 3.60006186 3.84596290 6.20178342
8.04451750
2 B1 -1.03344690 0.19268022 0.60829505 1.28434668 1.42838073
4.36323431
3 B2 -1.03344690 0.19268022 0.60829505 1.28434668 1.42838073
4.36323431
4 A2 0.88200057 3.84596290
E(LUMO) : 0.19268022 au (symmetry 2)
- E(HOMO) : -0.34695373 au (symmetry 1)
------------------------------------------
gap : 0.53963395 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -122.985486973989
@ Nuclear repulsion: 32.142857142857
@ Electronic energy: -155.128344116846
@ Final gradient norm: 0.000000357925
Date and time (Linux) : Wed Oct 9 15:29:57 2019
Host name : nazare079.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 -0.0014 1.0030 -0.0586 0.0185 -0.0403 -0.0648 -0.1367
2 B :s -0.0037 0.0560 0.6909 -0.6403 0.5405 -0.2509 -0.9111
3 B :s 0.0016 -0.0315 -0.4023 0.4150 0.3532 1.2199 2.3515
4 B :pz -0.0025 0.0361 0.5439 -0.6351 -0.5543 0.2102 1.0388
5 B :pz 0.0014 -0.0175 -0.2733 0.3393 0.1147 1.0345 -1.1127
6 B :dxx 0.0005 -0.0014 -0.0154 0.0125 0.0116 -0.0774 -0.2530
7 B :dyy 0.0005 -0.0014 -0.0154 0.0125 0.0116 -0.0774 -0.2530
8 B :dzz -0.0001 0.0047 0.0577 -0.0633 -0.0357 0.0043 -0.2392
9 F :s 1.0015 -0.0045 0.0104 -0.0183 -0.0127 0.0178 0.0267
10 F :s 0.0104 0.0487 1.0285 0.1269 -0.2064 -0.1932 0.1244
11 F :s -0.0032 -0.0657 -0.5902 0.6438 0.0941 -0.7940 -0.5513
12 F :pz -0.0040 -0.0440 -0.2677 1.0381 0.0554 -0.1164 -0.0639
13 F :pz 0.0022 0.0307 0.1886 -0.2521 -0.0751 -0.0886 0.4564
14 F :dxx -0.0013 -0.0024 0.0015 0.0036 0.0055 0.0138 0.0079
15 F :dyy -0.0013 -0.0024 0.0015 0.0036 0.0055 0.0138 0.0079
16 F :dzz -0.0005 0.0071 0.0228 -0.0217 -0.0150 0.0002 -0.0203
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 -0.3184 0.9382 -0.1349 0.5330 1.4269 -0.0000
2 B :s -0.0000 -1.5573 4.3252 0.7826 1.1136 5.7671 -0.0000
3 B :s 0.0000 0.3873 -2.4740 1.1672 -1.3768 -3.3023 -0.0000
4 B :pz -0.0000 0.0642 -0.4227 -0.4944 -0.7438 3.3948 -0.0000
5 B :pz 0.0000 -0.4598 -0.4033 0.4686 0.5611 -1.5344 0.0000
6 B :dxx -0.4943 0.4407 -0.2002 -0.5103 0.5372 -0.2677 0.1336
7 B :dyy 0.4943 0.4407 -0.2002 -0.5103 0.5372 -0.2677 -0.1336
8 B :dzz -0.0000 -0.4767 -1.0036 -0.7464 -0.1150 0.5092 -0.0000
9 F :s -0.0000 -0.0271 -0.0835 0.2886 0.7425 -0.2209 0.0000
10 F :s -0.0000 -0.2668 -0.5062 1.2864 2.8018 -0.9731 0.0000
11 F :s 0.0000 1.3328 0.9950 -1.1640 -3.7634 -2.6838 0.0000
12 F :pz 0.0000 0.4251 -0.6069 0.7687 -0.6263 0.9461 -0.0000
13 F :pz -0.0000 -0.3658 2.1070 -0.8836 1.4754 -0.0293 0.0000
14 F :dxx -0.0237 0.0094 -0.0342 0.0782 0.0440 -0.2031 -0.5115
15 F :dyy 0.0237 0.0094 -0.0342 0.0782 0.0440 -0.2031 0.5115
16 F :dzz 0.0000 -0.0230 0.0132 0.0206 0.3273 0.3932 -0.0000
Orbital 15
1 B :s 4.3116
2 B :s 13.8875
3 B :s -8.0762
4 B :pz 5.4596
5 B :pz -2.7521
6 B :dxx -0.3587
7 B :dyy -0.3587
8 B :dzz 0.1652
9 F :s 0.1968
10 F :s 0.5892
11 F :s -7.5381
12 F :pz 0.9155
13 F :pz 2.4071
14 F :dxx 0.2813
15 F :dyy 0.2813
16 F :dzz -0.4923
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.4521 -0.1849 1.7866 1.6845 0.6202 1.6469
2 B :px 0.2215 -0.9824 -1.4193 -0.2813 -0.5255 -0.7250
3 B :dxz -0.0941 -0.0395 -0.2674 1.4889 0.7877 0.7298
4 F :px -0.9507 0.3146 -0.3085 0.4259 -1.2563 0.0428
5 F :px 0.2138 0.2085 -0.1672 -2.5494 0.8507 -1.2076
6 F :dxz 0.0502 -0.0095 -0.0416 -0.0705 0.0041 1.1343
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.4521 -0.1849 1.7866 1.6845 0.6202 1.6469
2 B :py 0.2215 -0.9824 -1.4193 -0.2813 -0.5255 -0.7250
3 B :dyz -0.0941 -0.0395 -0.2674 1.4889 0.7877 0.7298
4 F :py -0.9507 0.3146 -0.3085 0.4259 -1.2563 0.0428
5 F :py 0.2138 0.2085 -0.1672 -2.5494 0.8507 -1.2076
6 F :dyz 0.0502 -0.0095 -0.0416 -0.0705 0.0041 1.1343
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9887 -0.2672
2 F :dxy -0.0475 1.0231
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 15:29:57 2019
Host name : nazare079.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 : -123.2226618737616377
Iter. 1: Coupled cluster CC2 energy : -123.2225737041821247
Iter. 2: Coupled cluster CC2 energy : -123.2238395951484762
Iter. 3: Coupled cluster CC2 energy : -123.2240059449467680
Iter. 4: Coupled cluster CC2 energy : -123.2239826175863584
Iter. 5: Coupled cluster CC2 energy : -123.2239814485471072
Iter. 6: Coupled cluster CC2 energy : -123.2239820702807975
Iter. 7: Coupled cluster CC2 energy : -123.2239820835324196
Iter. 8: Coupled cluster CC2 energy : -123.2239820673893576
Iter. 9: Coupled cluster CC2 energy : -123.2239820678927344
CC2 energy converged to within 0.10D-07 is -123.223982067893
Final 2-norm of the CC vector function: 2.77685067D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.9854869740
Total MP2 energy: -123.2226618738
Total CC2 energy: -123.2239820679
+--------------------------------------------+
! 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 0.3467860275 9.4365278341
2 0.5488601657 14.9352448461
3 0.8203501937 22.3228643067
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.877196040348707
@@ 1 2 -122.675121902205191
@@ 1 3 -122.403631874220821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8685 %
Double Excitation Contribution : 2.1315 %
||T1||/||T2|| : 6.7760
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 | | 0.987810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.053319 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.091064 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.033284 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.040863 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.040863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.197857
Printed all double excitations greater than 0.029200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6022 %
Double Excitation Contribution : 1.3978 %
||T1||/||T2|| : 8.3989
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 | | 0.987818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.056561 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.038080 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.031017 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.028470 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.038080 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.031016 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.028470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1471 %
Double Excitation Contribution : 3.8529 %
||T1||/||T2|| : 4.9954
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 | | 0.952008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.053238 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.045476 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.056555 |
| 2 1 2 1 | 4 1 1 4 | 59 34 | 1745 | 0.061092 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.056555 |
| 3 1 3 1 | 4 1 1 4 | 64 34 | 2050 | 0.061092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039258
--------------------------
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. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3194752503 8.6933637816
2 0.4392743735 11.9532637497
3 0.7889558033 21.4685794871
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.904506817586920
@@ 1 2 -122.784707694435554
@@ 1 3 -122.435026264634800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5695 %
Double Excitation Contribution (+/-): 0.0846 % / 0.3459 %
||T1||/||T2|| : 15.2089
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 | | 0.991790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032589 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.023046 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.019711 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.019711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8353 %
Double Excitation Contribution (+/-): 0.0288 % / 0.1359 %
||T1||/||T2|| : 24.6237
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 | | 0.993669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.011565 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.010168 |
| 1 1 1 1 | 5 2 5 5 | 49 46 | (-) 1222 | 0.008648 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.013214 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.013213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199835
Printed all double excitations greater than 0.008116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8023 %
Double Excitation Contribution (+/-): 0.4828 % / 0.7150 %
||T1||/||T2|| : 9.0825
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 | | -0.841538 |
| 2 2 | 1 1 | 56 | | -0.332989 |
| 3 3 | 1 1 | 61 | | -0.332970 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.026479 |
| 2 1 2 1 | 4 1 1 4 | 59 34 | (+) 1745 | -0.022446 |
| 2 1 2 1 | 4 1 1 4 | 59 34 | (-) 1745 | -0.026938 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.026478 |
| 3 1 3 1 | 4 1 1 4 | 64 34 | (+) 2050 | -0.022446 |
| 3 1 3 1 | 4 1 1 4 | 64 34 | (-) 2050 | -0.026938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021888
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3113929049 8.4734319757
2 0.6084324549 16.5562892950
3 0.7841392185 21.3375135496
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.912589162984077
@@ 2 2 -122.615549613031419
@@ 2 3 -122.439842849358641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6576 %
Double Excitation Contribution : 2.3424 %
||T1||/||T2|| : 6.4569
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 | | 0.986209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056422 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.092603 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.032294 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.051860 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.032294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.030610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9525 %
Double Excitation Contribution : 2.0475 %
||T1||/||T2|| : 6.9166
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 | | 0.984865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.034572 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.084108 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.043770 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033655 |
| 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.033655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8535 %
Double Excitation Contribution : 4.1465 %
||T1||/||T2|| : 4.8080
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 | | -0.957388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.048863 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073123 |
| 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.045421 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.060414 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063904 |
| 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.043772 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.059313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195810
Printed all double excitations greater than 0.040726
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2292201887 6.2373986239
2 0.5277472608 14.3607334799
3 0.7719098726 21.0047361198
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.994761879172799
@@ 2 2 -122.696234807075584
@@ 2 3 -122.452072195253976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7350 %
Double Excitation Contribution (+/-): 0.0443 % / 0.2207 %
||T1||/||T2|| : 19.3997
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 | | 0.964188 |
| 2 1 | 2 5 | 22 | | -0.255230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.011250 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024443 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013057 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010868 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.012400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7676 %
Double Excitation Contribution (+/-): 0.0488 % / 0.1836 %
||T1||/||T2|| : 20.7199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.250447 |
| 2 1 | 2 5 | 22 | | 0.966097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.010776 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.009759 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014854 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012741 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.011735 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.012068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199767
Printed all double excitations greater than 0.009641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5151 %
Double Excitation Contribution (+/-): 0.5009 % / 0.9840 %
||T1||/||T2|| : 8.1452
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 | | 0.958119 |
| 2 1 | 2 4 | 17 | | -0.232067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.024713 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.029142 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | 0.030829 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.029513 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.027482 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.031498 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.026620 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.029314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024371
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3113929049 8.4734319757
2 0.6084324549 16.5562892950
3 0.7841392185 21.3375135496
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.912589162984077
@@ 3 2 -122.615549613031448
@@ 3 3 -122.439842849358641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6576 %
Double Excitation Contribution : 2.3424 %
||T1||/||T2|| : 6.4569
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 | | 0.986209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056422 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.092603 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.032294 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.051860 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.032294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.030610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9525 %
Double Excitation Contribution : 2.0475 %
||T1||/||T2|| : 6.9166
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 | | 0.984865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.034572 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.084108 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.043770 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.033655 |
| 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.033655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8535 %
Double Excitation Contribution : 4.1465 %
||T1||/||T2|| : 4.8080
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 | | -0.957388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.048863 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063904 |
| 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.043772 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.059313 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073123 |
| 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.045421 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.060414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195810
Printed all double excitations greater than 0.040726
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2292201887 6.2373986239
2 0.5277472608 14.3607334798
3 0.7719098726 21.0047361198
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.994761879172799
@@ 3 2 -122.696234807075598
@@ 3 3 -122.452072195253976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7350 %
Double Excitation Contribution (+/-): 0.0443 % / 0.2207 %
||T1||/||T2|| : 19.3997
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 | | 0.964188 |
| 3 1 | 2 5 | 22 | | -0.255230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.011250 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024443 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013057 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.012400 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.010868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7676 %
Double Excitation Contribution (+/-): 0.0488 % / 0.1836 %
||T1||/||T2|| : 20.7199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.250447 |
| 3 1 | 2 5 | 22 | | 0.966097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.010776 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.009759 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014854 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012741 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.011735 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.012068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199767
Printed all double excitations greater than 0.009641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5151 %
Double Excitation Contribution (+/-): 0.5009 % / 0.9840 %
||T1||/||T2|| : 8.1452
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 | | 0.958119 |
| 3 1 | 2 4 | 17 | | -0.232067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.024713 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.031498 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.029314 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.029142 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.030829 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.029513 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.027482 |
| 2 2 3 1 | 4 5 1 4 | 19 20 | (+) 2869 | -0.026620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024371
*******************************************************************************
--------------------------
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. 11
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8453193469 23.0023095274
2 0.8467796574 23.0420465986
3 0.8766755244 23.8555545217
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.378662721038552
@@ 4 2 -122.377202410495713
@@ 4 3 -122.347306543500423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5601 %
Double Excitation Contribution : 5.4399 %
||T1||/||T2|| : 4.1693
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 | | 0.659389 |
| 3 2 | 1 1 | 11 | | 0.659389 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.135605 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.046967 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.046967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.194484
Printed all double excitations greater than 0.046647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6356 %
Double Excitation Contribution : 3.3644 %
||T1||/||T2|| : 5.3594
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 | | 0.675916 |
| 3 2 | 1 1 | 11 | | -0.675916 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041782 |
| 4 1 1 1 | 1 3 5 4 | 9 36 | 2153 | -0.036955 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041782 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041782 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041782 |
| 2 1 3 1 | 4 8 1 5 | 19 52 | 2483 | 0.036955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1803 %
Double Excitation Contribution : 7.8197 %
||T1||/||T2|| : 3.4334
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 | | -0.936007 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.241151 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.059896 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.059896 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.056544 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.058296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192021
Printed all double excitations greater than 0.055927
*******************************************************************************
--------------------------
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. 11
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8097786044 22.0351967300
2 0.8446011365 22.9827660282
3 0.8533413993 23.2206006779
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.414203463469178
@@ 4 2 -122.379380931440693
@@ 4 3 -122.370640668620766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3778 %
Double Excitation Contribution (+/-): 0.1893 % / 0.4329 %
||T1||/||T2|| : 12.6380
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 | | 0.493519 |
| 3 2 | 1 1 | 11 | | 0.493519 |
| 4 1 | 1 5 | 9 | | -0.675303 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 17 11 | (-) 397 | -0.003272 |
| 3 2 1 1 | 3 1 4 3 | 18 11 | (-) 398 | -0.003322 |
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 400 | 0.004039 |
| 3 2 1 1 | 1 2 3 4 | 11 17 | (-) 619 | 0.003272 |
| 3 2 1 1 | 1 3 3 4 | 11 18 | (-) 657 | 0.003322 |
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 733 | -0.004039 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.004321 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.004321 |
| 1 2 3 1 | 1 1 1 3 | 28 11 | (-) 408 | 0.003178 |
| 1 2 3 1 | 7 1 1 3 | 34 11 | (-) 414 | 0.004254 |
| 1 2 3 1 | 10 1 1 3 | 37 11 | (-) 417 | 0.003167 |
| 1 2 3 1 | 11 1 1 3 | 38 11 | (-) 418 | -0.005009 |
| 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | -0.006025 |
| 1 2 3 1 | 10 1 1 5 | 37 21 | (+) 797 | 0.004158 |
| 1 2 3 1 | 1 2 1 5 | 28 22 | (-) 826 | 0.005054 |
| 1 2 3 1 | 10 2 1 5 | 37 22 | (+) 835 | -0.005566 |
| 3 1 1 2 | 1 1 3 1 | 11 26 | (-) 961 | -0.003167 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (+) 971 | 0.004158 |
| 3 1 1 2 | 2 1 5 1 | 22 26 | (+) 972 | -0.005566 |
| 3 1 1 2 | 1 2 3 1 | 11 27 | (-) 999 | 0.005009 |
| 3 1 1 2 | 1 5 3 1 | 11 30 | (-) 1113 | 0.003178 |
| 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | -0.006025 |
| 3 1 1 2 | 2 5 5 1 | 22 30 | (-) 1124 | 0.005054 |
| 3 1 1 2 | 1 11 3 1 | 11 36 | (-) 1341 | 0.004254 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.009086 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.010008 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.009665 |
| 4 1 1 1 | 2 8 1 3 | 2 30 | (-) 2026 | -0.005505 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.007299 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.007839 |
| 4 1 1 1 | 1 2 4 4 | 7 35 | (+) 2131 | 0.006930 |
| 4 1 1 1 | 1 2 4 4 | 7 35 | (-) 2131 | -0.007438 |
| 4 1 1 1 | 2 2 4 4 | 8 35 | (+) 2132 | -0.006046 |
| 4 1 1 1 | 2 2 4 4 | 8 35 | (-) 2132 | 0.007063 |
| 4 1 1 1 | 1 2 5 4 | 9 35 | (+) 2133 | 0.005792 |
| 4 1 1 1 | 1 2 5 4 | 9 35 | (-) 2133 | -0.005920 |
| 4 1 1 1 | 1 3 1 4 | 1 36 | (+) 2145 | -0.004173 |
| 4 1 1 1 | 1 3 1 4 | 1 36 | (-) 2145 | 0.004896 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.014156 |
| 4 1 1 1 | 1 3 4 4 | 7 36 | (-) 2151 | -0.008238 |
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.006297 |
| 4 1 1 1 | 1 3 5 4 | 9 36 | (-) 2153 | -0.013440 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.003586 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | 0.005358 |
| 4 1 1 1 | 1 6 2 4 | 3 39 | (+) 2207 | -0.004670 |
| 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | 0.003563 |
| 4 1 1 1 | 1 7 1 5 | 1 51 | (+) 2445 | -0.004410 |
| 4 1 1 1 | 1 7 1 5 | 1 51 | (-) 2445 | 0.004133 |
| 4 1 1 1 | 1 7 2 5 | 3 51 | (-) 2447 | -0.003414 |
| 4 1 1 1 | 2 7 2 5 | 4 51 | (+) 2448 | 0.004870 |
| 4 1 1 1 | 2 7 2 5 | 4 51 | (-) 2448 | -0.003970 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.007299 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.007839 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (+) 2465 | -0.008916 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.011328 |
| 4 1 1 1 | 2 8 1 5 | 2 52 | (-) 2466 | -0.004461 |
| 4 1 1 1 | 1 8 2 5 | 3 52 | (+) 2467 | 0.007575 |
| 4 1 1 1 | 1 8 2 5 | 3 52 | (-) 2467 | -0.005642 |
| 4 1 1 1 | 2 8 3 5 | 6 52 | (+) 2470 | -0.004173 |
| 4 1 1 1 | 2 8 3 5 | 6 52 | (-) 2470 | 0.004896 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | (+) 2529 | -0.003556 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.003586 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | 0.005358 |
| 4 1 1 1 | 2 11 4 5 | 8 55 | (+) 2532 | -0.004670 |
| 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | 0.003563 |
| 3 1 2 1 | 3 1 1 4 | 13 34 | (+) 2117 | -0.003821 |
| 3 1 2 1 | 3 1 1 4 | 13 34 | (-) 2117 | 0.004421 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.009403 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.007114 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.012474 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.004864 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (-) 2156 | -0.007047 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.004985 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.005423 |
| 3 1 2 1 | 4 3 1 4 | 14 36 | (+) 2158 | 0.013316 |
| 3 1 2 1 | 4 3 1 4 | 14 36 | (-) 2158 | -0.012081 |
| 3 1 2 1 | 2 6 1 4 | 12 39 | (-) 2216 | 0.003600 |
| 3 1 2 1 | 2 7 1 5 | 12 51 | (+) 2456 | 0.006930 |
| 3 1 2 1 | 2 7 1 5 | 12 51 | (-) 2456 | -0.007438 |
| 3 1 2 1 | 3 7 1 5 | 13 51 | (+) 2457 | -0.006046 |
| 3 1 2 1 | 3 7 1 5 | 13 51 | (-) 2457 | 0.007063 |
| 3 1 2 1 | 4 7 1 5 | 14 51 | (+) 2458 | 0.005792 |
| 3 1 2 1 | 4 7 1 5 | 14 51 | (-) 2458 | -0.005920 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.012474 |
| 3 1 2 1 | 2 8 1 5 | 12 52 | (-) 2476 | -0.007047 |
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.005423 |
| 3 1 2 1 | 4 8 1 5 | 14 52 | (-) 2478 | -0.012081 |
| 2 1 3 1 | 2 7 1 3 | 17 29 | (-) 2021 | -0.005505 |
| 2 1 3 1 | 1 1 1 4 | 16 34 | (+) 2120 | -0.004410 |
| 2 1 3 1 | 1 1 1 4 | 16 34 | (-) 2120 | 0.004133 |
| 2 1 3 1 | 3 1 1 4 | 18 34 | (-) 2122 | -0.003414 |
| 2 1 3 1 | 4 1 1 4 | 19 34 | (+) 2123 | 0.004870 |
| 2 1 3 1 | 4 1 1 4 | 19 34 | (-) 2123 | -0.003970 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (+) 2140 | -0.008916 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.011328 |
| 2 1 3 1 | 2 2 1 4 | 17 35 | (-) 2141 | 0.004461 |
| 2 1 3 1 | 3 2 1 4 | 18 35 | (+) 2142 | 0.007575 |
| 2 1 3 1 | 3 2 1 4 | 18 35 | (-) 2142 | -0.005642 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | (+) 2204 | -0.003556 |
| 2 1 3 1 | 2 6 1 4 | 17 39 | (-) 2221 | 0.003979 |
| 2 1 3 1 | 3 6 1 5 | 18 50 | (+) 2442 | -0.003821 |
| 2 1 3 1 | 3 6 1 5 | 18 50 | (-) 2442 | 0.004421 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.009403 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.007114 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.014156 |
| 2 1 3 1 | 2 8 1 5 | 17 52 | (-) 2481 | -0.008238 |
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.006297 |
| 2 1 3 1 | 4 8 1 5 | 19 52 | (-) 2483 | -0.013440 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.004864 |
| 2 1 3 1 | 2 11 1 5 | 17 55 | (-) 2541 | 0.003979 |
| 4 2 1 2 | 2 1 1 1 | 2 56 | (-) 2546 | 0.003600 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.004985 |
| 4 3 1 3 | 2 2 3 1 | 6 62 | (+) 2670 | -0.013316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.003155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5609 %
Double Excitation Contribution (+/-): 0.3504 % / 1.0887 %
||T1||/||T2|| : 8.2758
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 | | -0.682152 |
| 3 2 | 1 1 | 11 | | 0.682152 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.047243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3514 %
Double Excitation Contribution (+/-): 0.1577 % / 0.4909 %
||T1||/||T2|| : 12.3768
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 | | 0.459861 |
| 3 2 | 1 1 | 11 | | 0.459861 |
| 4 1 | 1 5 | 9 | | 0.740605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 400 | 0.003793 |
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 733 | -0.003793 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.008222 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.008222 |
| 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.006118 |
| 1 2 3 1 | 7 1 1 3 | 34 11 | (-) 414 | 0.004029 |
| 1 2 3 1 | 10 1 1 3 | 37 11 | (+) 417 | -0.003417 |
| 1 2 3 1 | 10 1 1 3 | 37 11 | (-) 417 | 0.003598 |
| 1 2 3 1 | 11 1 1 3 | 38 11 | (-) 418 | -0.004682 |
| 1 2 3 1 | 2 1 1 5 | 29 21 | (-) 789 | -0.006108 |
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | 0.014660 |
| 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | -0.010373 |
| 3 1 1 2 | 1 1 3 1 | 11 26 | (+) 961 | -0.003417 |
| 3 1 1 2 | 1 1 3 1 | 11 26 | (-) 961 | -0.003598 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | -0.014660 |
| 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | 0.010373 |
| 3 1 1 2 | 1 2 3 1 | 11 27 | (-) 999 | 0.004682 |
| 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.006118 |
| 3 1 1 2 | 1 6 5 1 | 21 31 | (-) 1161 | 0.006108 |
| 3 1 1 2 | 1 11 3 1 | 11 36 | (-) 1341 | 0.004029 |
| 1 1 3 2 | 1 1 1 1 | 28 26 | (-) 978 | 0.003601 |
| 1 1 3 2 | 10 5 1 1 | 37 30 | (-) 1139 | 0.003601 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.010440 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.011431 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.010915 |
| 4 1 1 1 | 2 8 1 3 | 2 30 | (-) 2026 | 0.003902 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.007136 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.007675 |
| 4 1 1 1 | 1 2 4 4 | 7 35 | (+) 2131 | 0.006680 |
| 4 1 1 1 | 1 2 4 4 | 7 35 | (-) 2131 | -0.007161 |
| 4 1 1 1 | 2 2 4 4 | 8 35 | (+) 2132 | -0.005853 |
| 4 1 1 1 | 2 2 4 4 | 8 35 | (-) 2132 | 0.006832 |
| 4 1 1 1 | 1 2 5 4 | 9 35 | (+) 2133 | 0.005576 |
| 4 1 1 1 | 1 2 5 4 | 9 35 | (-) 2133 | -0.005712 |
| 4 1 1 1 | 1 3 1 4 | 1 36 | (-) 2145 | 0.005154 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.013703 |
| 4 1 1 1 | 1 3 4 4 | 7 36 | (-) 2151 | -0.007885 |
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.006088 |
| 4 1 1 1 | 1 3 5 4 | 9 36 | (-) 2153 | -0.012885 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.005258 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | 0.006157 |
| 4 1 1 1 | 2 6 1 4 | 2 39 | (+) 2206 | -0.003899 |
| 4 1 1 1 | 1 7 1 5 | 1 51 | (+) 2445 | -0.004197 |
| 4 1 1 1 | 1 7 1 5 | 1 51 | (-) 2445 | 0.003941 |
| 4 1 1 1 | 1 7 2 5 | 3 51 | (-) 2447 | -0.003282 |
| 4 1 1 1 | 2 7 2 5 | 4 51 | (+) 2448 | 0.004620 |
| 4 1 1 1 | 2 7 2 5 | 4 51 | (-) 2448 | -0.003788 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.007136 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.007675 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (+) 2465 | -0.005863 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.011082 |
| 4 1 1 1 | 2 8 1 5 | 2 52 | (+) 2466 | -0.004935 |
| 4 1 1 1 | 2 8 1 5 | 2 52 | (-) 2466 | -0.004193 |
| 4 1 1 1 | 1 8 2 5 | 3 52 | (+) 2467 | 0.004487 |
| 4 1 1 1 | 1 8 2 5 | 3 52 | (-) 2467 | -0.003624 |
| 4 1 1 1 | 2 8 3 5 | 6 52 | (-) 2470 | 0.005154 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.005258 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | 0.006157 |
| 4 1 1 1 | 1 11 4 5 | 7 55 | (+) 2531 | 0.003899 |
| 3 1 2 1 | 3 1 1 4 | 13 34 | (+) 2117 | -0.003671 |
| 3 1 2 1 | 3 1 1 4 | 13 34 | (-) 2117 | 0.004261 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.006709 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.005545 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.012109 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.005335 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (-) 2156 | -0.006724 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.004935 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.005273 |
| 3 1 2 1 | 4 3 1 4 | 14 36 | (+) 2158 | 0.012684 |
| 3 1 2 1 | 4 3 1 4 | 14 36 | (-) 2158 | -0.011621 |
| 3 1 2 1 | 2 7 1 5 | 12 51 | (+) 2456 | 0.006680 |
| 3 1 2 1 | 2 7 1 5 | 12 51 | (-) 2456 | -0.007161 |
| 3 1 2 1 | 3 7 1 5 | 13 51 | (+) 2457 | -0.005853 |
| 3 1 2 1 | 3 7 1 5 | 13 51 | (-) 2457 | 0.006832 |
| 3 1 2 1 | 4 7 1 5 | 14 51 | (+) 2458 | 0.005576 |
| 3 1 2 1 | 4 7 1 5 | 14 51 | (-) 2458 | -0.005712 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.012109 |
| 3 1 2 1 | 2 8 1 5 | 12 52 | (-) 2476 | -0.006724 |
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.005273 |
| 3 1 2 1 | 4 8 1 5 | 14 52 | (-) 2478 | -0.011621 |
| 2 1 3 1 | 2 7 1 3 | 17 29 | (-) 2021 | 0.003902 |
| 2 1 3 1 | 1 1 1 4 | 16 34 | (+) 2120 | -0.004197 |
| 2 1 3 1 | 1 1 1 4 | 16 34 | (-) 2120 | 0.003941 |
| 2 1 3 1 | 3 1 1 4 | 18 34 | (-) 2122 | -0.003282 |
| 2 1 3 1 | 4 1 1 4 | 19 34 | (+) 2123 | 0.004620 |
| 2 1 3 1 | 4 1 1 4 | 19 34 | (-) 2123 | -0.003788 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (+) 2140 | -0.005863 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.011082 |
| 2 1 3 1 | 2 2 1 4 | 17 35 | (+) 2141 | 0.004935 |
| 2 1 3 1 | 2 2 1 4 | 17 35 | (-) 2141 | 0.004193 |
| 2 1 3 1 | 3 2 1 4 | 18 35 | (+) 2142 | 0.004487 |
| 2 1 3 1 | 3 2 1 4 | 18 35 | (-) 2142 | -0.003624 |
| 2 1 3 1 | 3 6 1 5 | 18 50 | (+) 2442 | -0.003671 |
| 2 1 3 1 | 3 6 1 5 | 18 50 | (-) 2442 | 0.004261 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.006709 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.005545 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.013703 |
| 2 1 3 1 | 2 8 1 5 | 17 52 | (-) 2481 | -0.007885 |
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.006088 |
| 2 1 3 1 | 4 8 1 5 | 19 52 | (-) 2483 | -0.012885 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.005335 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.004935 |
| 4 3 1 3 | 2 2 3 1 | 6 62 | (+) 2670 | -0.012684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.003221
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 : -123.2239820678927344
Iter. 1: Coupled cluster CCSD energy : -123.2315300534425404
Iter. 2: Coupled cluster CCSD energy : -123.2361226815707056
Iter. 3: Coupled cluster CCSD energy : -123.2359667486297212
Iter. 4: Coupled cluster CCSD energy : -123.2359626476920056
Iter. 5: Coupled cluster CCSD energy : -123.2359627209244906
Iter. 6: Coupled cluster CCSD energy : -123.2359589545606866
Iter. 7: Coupled cluster CCSD energy : -123.2359590665427334
Iter. 8: Coupled cluster CCSD energy : -123.2359591010951334
Iter. 9: Coupled cluster CCSD energy : -123.2359591012145756
CCSD energy converged to within 0.10D-07 is -123.235959101215
Final 2-norm of the CC vector function: 7.08095564D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.9854869740
Total RSTAR energy: -123.2239820679
Total CCSD energy: -123.2359591012
+--------------------------------------------+
! 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 0.3454543974 9.4002923344
2 0.5436811163 14.7943157436
3 0.7058388155 19.2068511987
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.890504703825243
@@ 1 2 -122.692277984905317
@@ 1 3 -122.530120285721125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1695 %
Double Excitation Contribution : 3.8305 %
||T1||/||T2|| : 5.0106
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 | | 0.979184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061197 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.128948 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061262 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052028 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5111 %
Double Excitation Contribution : 3.4889 %
||T1||/||T2|| : 5.2595
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 | | 0.977137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.094349 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.067946 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.039421 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.058312 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.067947 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.039420 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.058312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3319 %
Double Excitation Contribution : 93.6681 %
||T1||/||T2|| : 0.2600
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 | | 0.087280 |
| 1 1 | 4 5 | 48 | | -0.135978 |
| 2 2 | 1 1 | 56 | | 0.131327 |
| 3 3 | 1 1 | 61 | | 0.131364 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.541751 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.399391 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.541889 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.399494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.050327
Printed all double excitations greater than 0.193565
--------------------------
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 0.3204935560 8.7210732884
2 0.4434371017 12.0665373483
3 0.7917475912 21.5445479006
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.915465545241986
@@ 1 2 -122.792521999478012
@@ 1 3 -122.444211510046728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2405 %
Double Excitation Contribution (+/-): 0.0935 % / 0.6660 %
||T1||/||T2|| : 11.4308
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 | | 0.990404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.048870 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033505 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026012 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6096 %
Double Excitation Contribution (+/-): 0.0326 % / 0.3577 %
||T1||/||T2|| : 15.9738
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 | | 0.992659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021037 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015796 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.027540 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.027540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199609
Printed all double excitations greater than 0.012496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4948 %
Double Excitation Contribution (+/-): 0.4512 % / 1.0540 %
||T1||/||T2|| : 8.0894
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 | | -0.713071 |
| 2 2 | 1 1 | 56 | | -0.446745 |
| 3 3 | 1 1 | 61 | | -0.446712 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.038534 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.038533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024537
*******************************************************************************
--------------------------
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 0.3079682428 8.3802421788
2 0.6004415021 16.3388444090
3 0.7800905362 21.2273432986
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.927990858434086
@@ 2 2 -122.635517599124199
@@ 2 3 -122.455868565032560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3198 %
Double Excitation Contribution : 4.6802 %
||T1||/||T2|| : 4.5129
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 | | 0.974400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.074000 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.142627 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.081000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7204 %
Double Excitation Contribution : 7.2796 %
||T1||/||T2|| : 3.5689
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 | | 0.958186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.190173 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.115401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7902 %
Double Excitation Contribution : 91.2098 %
||T1||/||T2|| : 0.3104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.209760 |
| 2 1 | 1 4 | 16 | | 0.179917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.821330 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.444378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.059297
Printed all double excitations greater than 0.191008
*******************************************************************************
--------------------------
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 0.2325803283 6.3288326726
2 0.5299966606 14.4219427602
3 0.7603320226 20.6896867944
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.003378772931640
@@ 2 2 -122.705962440664564
@@ 2 3 -122.475627078602102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5140 %
Double Excitation Contribution (+/-): 0.0458 % / 0.4403 %
||T1||/||T2|| : 14.3089
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 | | 0.964235 |
| 2 1 | 2 5 | 22 | | -0.250694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018190 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.038988 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022141 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4396 %
Double Excitation Contribution (+/-): 0.0628 % / 0.4975 %
||T1||/||T2|| : 13.3210
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 | | 0.242469 |
| 2 1 | 2 5 | 22 | | 0.966524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020655 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.015587 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032825 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.024628 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021142 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3983 %
Double Excitation Contribution (+/-): 0.2790 % / 67.3228 %
||T1||/||T2|| : 0.6923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.356688 |
| 2 1 | 1 4 | 16 | | 0.419319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.739277 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.319191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.113839
Printed all double excitations greater than 0.164441
*******************************************************************************
--------------------------
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 0.3079682428 8.3802421788
2 0.6004415021 16.3388444090
3 0.7800905362 21.2273432986
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.927990858434086
@@ 3 2 -122.635517599124213
@@ 3 3 -122.455868565032560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3198 %
Double Excitation Contribution : 4.6802 %
||T1||/||T2|| : 4.5129
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 | | 0.974400 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.074000 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.142627 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.081000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7204 %
Double Excitation Contribution : 7.2796 %
||T1||/||T2|| : 3.5689
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 | | 0.958186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.190173 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.115401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7902 %
Double Excitation Contribution : 91.2098 %
||T1||/||T2|| : 0.3104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.209760 |
| 3 1 | 1 4 | 16 | | 0.179917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.821330 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.444378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.059297
Printed all double excitations greater than 0.191008
*******************************************************************************
--------------------------
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 0.2325803283 6.3288326726
2 0.5299966605 14.4219427602
3 0.7603320226 20.6896867944
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.003378772931640
@@ 3 2 -122.705962440664578
@@ 3 3 -122.475627078602102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5140 %
Double Excitation Contribution (+/-): 0.0458 % / 0.4403 %
||T1||/||T2|| : 14.3089
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 | | 0.964235 |
| 3 1 | 2 5 | 22 | | -0.250694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018190 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.038988 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022141 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4396 %
Double Excitation Contribution (+/-): 0.0628 % / 0.4975 %
||T1||/||T2|| : 13.3210
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 | | 0.242469 |
| 3 1 | 2 5 | 22 | | 0.966524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020655 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.015587 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032825 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.024628 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021142 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.019276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3983 %
Double Excitation Contribution (+/-): 0.2790 % / 67.3228 %
||T1||/||T2|| : 0.6923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.356688 |
| 3 1 | 1 4 | 16 | | 0.419319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.739277 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.319191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.113839
Printed all double excitations greater than 0.164441
*******************************************************************************
--------------------------
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 0.6574840979 17.8910523986
2 0.8367013166 22.7678009939
3 0.8542720740 23.2459256243
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.578475003361646
@@ 4 2 -122.399257784653315
@@ 4 3 -122.381687027257954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1953 %
Double Excitation Contribution : 88.8047 %
||T1||/||T2|| : 0.3551
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 | | -0.112423 |
| 3 2 | 1 1 | 11 | | -0.112423 |
| 4 1 | 1 5 | 9 | | -0.290928 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.818801 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.321848 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.321848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.066919
Printed all double excitations greater than 0.188472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5618 %
Double Excitation Contribution : 29.4382 %
||T1||/||T2|| : 1.5482
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 | | 0.581555 |
| 3 2 | 1 1 | 11 | | -0.581555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.361982 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.361982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.168002
Printed all double excitations greater than 0.108514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2852 %
Double Excitation Contribution : 5.7148 %
||T1||/||T2|| : 4.0618
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 | | 0.651727 |
| 3 2 | 1 1 | 11 | | 0.651727 |
| 4 1 | 1 5 | 9 | | -0.215472 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.128898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194201
Printed all double excitations greater than 0.047811
*******************************************************************************
--------------------------
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 0.6492251820 17.6663158651
2 0.8105638989 22.0565656787
3 0.8451196668 22.9968759561
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.586733919256019
@@ 4 2 -122.425395202350998
@@ 4 3 -122.390839434436515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7286 %
Double Excitation Contribution (+/-): 0.2991 % / 88.9723 %
||T1||/||T2|| : 0.3467
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 | | 0.224375 |
| 3 2 | 1 1 | 11 | | -0.224375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.835102 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.301124 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.301124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.065509
Printed all double excitations greater than 0.188967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6024 %
Double Excitation Contribution (+/-): 0.2356 % / 1.1621 %
||T1||/||T2|| : 8.3994
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 | | 0.523056 |
| 3 2 | 1 1 | 11 | | 0.523056 |
| 4 1 | 1 5 | 9 | | -0.619395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.051538 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.051538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5892 %
Double Excitation Contribution (+/-): 0.1209 % / 6.2899 %
||T1||/||T2|| : 3.8208
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 | | 0.376969 |
| 3 2 | 1 1 | 11 | | 0.376969 |
| 4 1 | 1 5 | 9 | | 0.802406 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.165236 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.165236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.193483
Printed all double excitations greater than 0.050639
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 : -123.2359591012145756
Iter. 1: Coupled cluster CC3 energy : -123.2397548932313640
Iter. 2: Coupled cluster CC3 energy : -123.2397778038958478
Iter. 3: Coupled cluster CC3 energy : -123.2399310428343568
Iter. 4: Coupled cluster CC3 energy : -123.2399418107759175
Iter. 5: Coupled cluster CC3 energy : -123.2399395543146312
Iter. 6: Coupled cluster CC3 energy : -123.2399393022923135
Iter. 7: Coupled cluster CC3 energy : -123.2399393146955617
Iter. 8: Coupled cluster CC3 energy : -123.2399393058717578
CC3 energy converged to within 0.10D-07 is -123.239939305872
Final 2-norm of the CC vector function: 6.05450514D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.9854869740
Total RSTAR energy: -123.2359591012
Total CC3 energy: -123.2399393059
+--------------------------------------------+
! 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= 0.705839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3441214076 9.3640198367
2 0.5421039343 14.7513984389
3 0.6702690300 18.2389480999
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.895817898287163
@@ 1 2 -122.697835371537707
@@ 1 3 -122.569670275852403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6622 %
Double Excitation Contribution : 4.3378 %
||T1||/||T2|| : 4.6961
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 | | 0.976638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069702 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.135448 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062353 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056669 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0553 %
Double Excitation Contribution : 3.9447 %
||T1||/||T2|| : 4.9346
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 | | 0.975071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.095203 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.078481 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.060739 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078480 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.060739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3512 %
Double Excitation Contribution : 94.6488 %
||T1||/||T2|| : 0.2378
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 | | 0.118737 |
| 1 1 | 4 5 | 48 | | -0.124983 |
| 2 2 | 1 1 | 56 | | 0.103972 |
| 3 3 | 1 1 | 61 | | 0.104055 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.548455 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.394475 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.548840 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.394751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.046265
Printed all double excitations greater than 0.194575
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= 0.670269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344157 9.364976
2 0.542131 14.752143
3 0.624318 16.988556
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= 0.624318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344200 9.366155
2 0.542165 14.753069
3 0.624780 17.001126
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= 0.624780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344200 9.366146
2 0.542165 14.753062
3 0.624776 17.001020
Converged root to diff. 0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.615163298940772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6756 %
Double Excitation Contribution : 4.3244 %
||T1||/||T2|| : 4.7037
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 | | 0.976705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069454 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.135266 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062358 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056560 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195628
Printed all double excitations greater than 0.041590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0669 %
Double Excitation Contribution : 3.9331 %
||T1||/||T2|| : 4.9422
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 | | 0.975128 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.095171 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.078228 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.060697 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078229 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.060697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9192 %
Double Excitation Contribution : 87.0808 %
||T1||/||T2|| : 0.3852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | 0.313839 |
| 2 2 | 1 1 | 56 | | 0.118855 |
| 3 3 | 1 1 | 61 | | -0.118856 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522140 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.394505 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.522143 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.394508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.071887
Printed all double excitations greater than 0.186634
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= 0.542165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344273 9.368133
2 0.542227 14.754754
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.697712044907902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6892 %
Double Excitation Contribution : 4.3108 %
||T1||/||T2|| : 4.7114
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 | | 0.976775 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069196 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.135092 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062330 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056453 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0829 %
Double Excitation Contribution : 3.9171 %
||T1||/||T2|| : 4.9527
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 | | 0.975208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.095199 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.077754 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.060634 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.077754 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.060634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039583
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344436 9.372571
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344436 9.372569
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.895503738184502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7177 %
Double Excitation Contribution : 4.2823 %
||T1||/||T2|| : 4.7278
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 | | 0.976920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.068663 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.134709 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062308 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056224 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041388
--------------------------
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= 0.791748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3192249790 8.6865535535
2 0.4439453398 12.0803672085
3 0.7946166950 21.6226201886
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.920714326851950
@@ 1 2 -122.795993966108952
@@ 1 3 -122.445322610822728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1517 %
Double Excitation Contribution (+/-): 0.1050 % / 0.7433 %
||T1||/||T2|| : 10.8112
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 | | 0.989847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051137 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034291 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028278 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5633 %
Double Excitation Contribution (+/-): 0.0369 % / 0.3998 %
||T1||/||T2|| : 15.0991
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 | | 0.992488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.022824 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016032 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.029074 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.029074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7734 %
Double Excitation Contribution (+/-): 0.6211 % / 1.6055 %
||T1||/||T2|| : 6.6266
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 | | -0.650827 |
| 2 2 | 1 1 | 56 | | -0.484578 |
| 3 3 | 1 1 | 61 | | -0.484572 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.057492 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.057491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029844
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= 0.794617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319223 8.686509
2 0.443945 12.080369
3 0.794624 21.622826
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.445315060821855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1517 %
Double Excitation Contribution (+/-): 0.1050 % / 0.7433 %
||T1||/||T2|| : 10.8112
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 | | 0.989847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051137 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034291 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028278 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5633 %
Double Excitation Contribution (+/-): 0.0369 % / 0.3998 %
||T1||/||T2|| : 15.0991
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 | | 0.992488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.022825 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016032 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.029074 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.029074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7734 %
Double Excitation Contribution (+/-): 0.6211 % / 1.6056 %
||T1||/||T2|| : 6.6266
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 | | -0.650827 |
| 2 2 | 1 1 | 56 | | -0.484578 |
| 3 3 | 1 1 | 61 | | -0.484572 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.057492 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.057491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029844
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= 0.443945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319536 8.695020
2 0.443987 12.081505
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.795952138852257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1601 %
Double Excitation Contribution (+/-): 0.1040 % / 0.7359 %
||T1||/||T2|| : 10.8657
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 | | 0.989905 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.050892 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034229 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028077 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5673 %
Double Excitation Contribution (+/-): 0.0365 % / 0.3963 %
||T1||/||T2|| : 15.1685
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 | | 0.992505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.022651 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016015 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.028967 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.028967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199567
Printed all double excitations greater than 0.013157
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319632 8.697629
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.920307299748316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1625 %
Double Excitation Contribution (+/-): 0.1037 % / 0.7338 %
||T1||/||T2|| : 10.8814
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 | | 0.989917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.050821 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034214 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028023 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018303
*******************************************************************************
--------------------------
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= 0.780091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3068328394 8.3493462804
2 0.5979861534 16.2720309733
3 0.7351972306 20.0057343130
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.933106466500590
@@ 2 2 -122.641953152438788
@@ 2 3 -122.504742075234333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8676 %
Double Excitation Contribution : 5.1324 %
||T1||/||T2|| : 4.2993
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 | | 0.972095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083335 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147826 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194800
Printed all double excitations greater than 0.045310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6122 %
Double Excitation Contribution : 8.3878 %
||T1||/||T2|| : 3.3049
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 | | 0.952613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207699 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3124 %
Double Excitation Contribution : 96.6876 %
||T1||/||T2|| : 0.1851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.152135 |
| 2 1 | 1 4 | 16 | | 0.039143 |
| 2 1 | 1 5 | 21 | | -0.055094 |
| 2 1 | 3 5 | 23 | | -0.042612 |
| 2 1 | 4 5 | 24 | | -0.056202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.865152 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.036400
Printed all double excitations greater than 0.196660
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= 0.735197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306869 8.350321
2 0.598041 16.273521
3 0.735897 20.024784
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= 0.735897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306868 8.350307
2 0.598040 16.273499
3 0.735887 20.024493
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.504052711643993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8743 %
Double Excitation Contribution : 5.1257 %
||T1||/||T2|| : 4.3023
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 | | 0.972130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083171 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147755 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194807
Printed all double excitations greater than 0.045280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6270 %
Double Excitation Contribution : 8.3730 %
||T1||/||T2|| : 3.3080
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 | | 0.952688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207498 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191444
Printed all double excitations greater than 0.057872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3310 %
Double Excitation Contribution : 96.6690 %
||T1||/||T2|| : 0.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.152646 |
| 2 1 | 1 4 | 16 | | 0.039388 |
| 2 1 | 1 5 | 21 | | -0.055094 |
| 2 1 | 3 5 | 23 | | -0.042674 |
| 2 1 | 4 5 | 24 | | -0.056253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.864665 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.036502
Printed all double excitations greater than 0.196641
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= 0.598040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306971 8.353102
2 0.598199 16.277825
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= 0.598199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306971 8.353099
2 0.598199 16.277820
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.641740409348927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8947 %
Double Excitation Contribution : 5.1053 %
||T1||/||T2|| : 4.3113
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 | | 0.972237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082714 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147532 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6782 %
Double Excitation Contribution : 8.3218 %
||T1||/||T2|| : 3.3191
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 | | 0.952947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.206723 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191497
Printed all double excitations greater than 0.057695
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307165 8.358381
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307165 8.358378
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.932774551213200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9306 %
Double Excitation Contribution : 5.0694 %
||T1||/||T2|| : 4.3274
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 | | 0.972424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081884 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147158 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045031
*******************************************************************************
--------------------------
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= 0.760332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2322838054 6.3207638743
2 0.5288331187 14.3902811753
3 0.7153237522 19.4649494549
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.007655500477270
@@ 2 2 -122.711106187194787
@@ 2 3 -122.524615553699249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4682 %
Double Excitation Contribution (+/-): 0.0499 % / 0.4819 %
||T1||/||T2|| : 13.6762
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 | | 0.964033 |
| 2 1 | 2 5 | 22 | | -0.250610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020526 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040206 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022585 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3649 %
Double Excitation Contribution (+/-): 0.0731 % / 0.5620 %
||T1||/||T2|| : 12.5086
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 | | 0.243848 |
| 2 1 | 2 5 | 22 | | 0.965832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021810 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036012 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025168 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021667 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5078 %
Double Excitation Contribution (+/-): 0.2794 % / 89.2128 %
||T1||/||T2|| : 0.3427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.280334 |
| 2 1 | 1 4 | 16 | | 0.132443 |
| 2 1 | 2 5 | 22 | | 0.066577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.866725 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.339865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.064831
Printed all double excitations greater than 0.189201
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= 0.715324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232300 6.321218
2 0.528857 14.390935
3 0.716038 19.484396
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= 0.716038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232300 6.321211
2 0.528857 14.390925
3 0.716028 19.484117
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.523911145059984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4683 %
Double Excitation Contribution (+/-): 0.0499 % / 0.4817 %
||T1||/||T2|| : 13.6782
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 | | 0.964035 |
| 2 1 | 2 5 | 22 | | -0.250603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020492 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040204 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022586 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3652 %
Double Excitation Contribution (+/-): 0.0731 % / 0.5617 %
||T1||/||T2|| : 12.5110
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 | | 0.243801 |
| 2 1 | 2 5 | 22 | | 0.965845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021808 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035984 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025169 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021662 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6075 %
Double Excitation Contribution (+/-): 0.2789 % / 89.1136 %
||T1||/||T2|| : 0.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.281392 |
| 2 1 | 1 4 | 16 | | 0.133848 |
| 2 1 | 2 5 | 22 | | 0.066442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.865957 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.340305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.065138
Printed all double excitations greater than 0.189095
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= 0.528857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232403 6.324001
2 0.528997 14.394744
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= 0.528997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232403 6.324000
2 0.528997 14.394743
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.710942229304180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4708 %
Double Excitation Contribution (+/-): 0.0497 % / 0.4795 %
||T1||/||T2|| : 13.7106
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 | | 0.964045 |
| 2 1 | 2 5 | 22 | | -0.250614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020394 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040127 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022580 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3695 %
Double Excitation Contribution (+/-): 0.0724 % / 0.5582 %
||T1||/||T2|| : 12.5536
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 | | 0.243707 |
| 2 1 | 2 5 | 22 | | 0.965889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021731 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035870 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025134 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021647 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015881
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232539 6.327719
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232539 6.327718
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.007399957776570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4742 %
Double Excitation Contribution (+/-): 0.0494 % / 0.4764 %
||T1||/||T2|| : 13.7547
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 | | 0.964072 |
| 2 1 | 2 5 | 22 | | -0.250577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020227 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040024 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022568 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014502
*******************************************************************************
--------------------------
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= 0.780091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3068328394 8.3493462804
2 0.5979861534 16.2720309733
3 0.7351972306 20.0057343130
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.933106466500590
@@ 3 2 -122.641953152438774
@@ 3 3 -122.504742075234333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8676 %
Double Excitation Contribution : 5.1324 %
||T1||/||T2|| : 4.2993
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 | | 0.972095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083335 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147826 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194800
Printed all double excitations greater than 0.045310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6122 %
Double Excitation Contribution : 8.3878 %
||T1||/||T2|| : 3.3049
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 | | 0.952613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207699 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3124 %
Double Excitation Contribution : 96.6876 %
||T1||/||T2|| : 0.1851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.152135 |
| 3 1 | 1 4 | 16 | | 0.039143 |
| 3 1 | 1 5 | 21 | | -0.055094 |
| 3 1 | 3 5 | 23 | | -0.042612 |
| 3 1 | 4 5 | 24 | | -0.056202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.865152 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.036400
Printed all double excitations greater than 0.196660
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= 0.735197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306869 8.350321
2 0.598041 16.273521
3 0.735897 20.024784
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= 0.735897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306868 8.350307
2 0.598040 16.273499
3 0.735887 20.024493
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.504052711643993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8743 %
Double Excitation Contribution : 5.1257 %
||T1||/||T2|| : 4.3023
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 | | 0.972130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083171 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147755 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194807
Printed all double excitations greater than 0.045280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6270 %
Double Excitation Contribution : 8.3730 %
||T1||/||T2|| : 3.3080
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 | | 0.952688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207498 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191444
Printed all double excitations greater than 0.057872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3310 %
Double Excitation Contribution : 96.6690 %
||T1||/||T2|| : 0.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.152646 |
| 3 1 | 1 4 | 16 | | 0.039388 |
| 3 1 | 1 5 | 21 | | -0.055094 |
| 3 1 | 3 5 | 23 | | -0.042674 |
| 3 1 | 4 5 | 24 | | -0.056253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.864665 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.036502
Printed all double excitations greater than 0.196641
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= 0.598040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306971 8.353102
2 0.598199 16.277825
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= 0.598199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306971 8.353099
2 0.598199 16.277820
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.641740409348927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8947 %
Double Excitation Contribution : 5.1053 %
||T1||/||T2|| : 4.3113
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 | | 0.972237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082714 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147532 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6782 %
Double Excitation Contribution : 8.3218 %
||T1||/||T2|| : 3.3191
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 | | 0.952947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.206723 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.191497
Printed all double excitations greater than 0.057695
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307165 8.358381
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307165 8.358378
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.932774551213200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9306 %
Double Excitation Contribution : 5.0694 %
||T1||/||T2|| : 4.3274
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 | | 0.972424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081884 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147158 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045031
*******************************************************************************
--------------------------
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= 0.760332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2322838054 6.3207638743
2 0.5288331187 14.3902811753
3 0.7153237522 19.4649494549
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.007655500477270
@@ 3 2 -122.711106187194787
@@ 3 3 -122.524615553699249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4682 %
Double Excitation Contribution (+/-): 0.0499 % / 0.4819 %
||T1||/||T2|| : 13.6762
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 | | 0.964033 |
| 3 1 | 2 5 | 22 | | -0.250610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020526 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040206 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022585 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3649 %
Double Excitation Contribution (+/-): 0.0731 % / 0.5620 %
||T1||/||T2|| : 12.5086
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 | | 0.243848 |
| 3 1 | 2 5 | 22 | | 0.965832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021810 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036012 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025168 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021667 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5078 %
Double Excitation Contribution (+/-): 0.2794 % / 89.2128 %
||T1||/||T2|| : 0.3427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.280334 |
| 3 1 | 1 4 | 16 | | 0.132443 |
| 3 1 | 2 5 | 22 | | 0.066577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.866725 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.339865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.064831
Printed all double excitations greater than 0.189201
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= 0.715324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232300 6.321218
2 0.528857 14.390935
3 0.716038 19.484396
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= 0.716038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232300 6.321211
2 0.528857 14.390925
3 0.716028 19.484117
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.523911145059984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4683 %
Double Excitation Contribution (+/-): 0.0499 % / 0.4817 %
||T1||/||T2|| : 13.6782
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 | | 0.964035 |
| 3 1 | 2 5 | 22 | | -0.250603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020492 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040204 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022586 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3652 %
Double Excitation Contribution (+/-): 0.0731 % / 0.5617 %
||T1||/||T2|| : 12.5110
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 | | 0.243801 |
| 3 1 | 2 5 | 22 | | 0.965845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021808 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035984 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025169 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021662 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6075 %
Double Excitation Contribution (+/-): 0.2789 % / 89.1136 %
||T1||/||T2|| : 0.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.281392 |
| 3 1 | 1 4 | 16 | | 0.133848 |
| 3 1 | 2 5 | 22 | | 0.066442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.865957 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.340305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.065138
Printed all double excitations greater than 0.189095
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= 0.528857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232403 6.324001
2 0.528997 14.394744
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= 0.528997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232403 6.324000
2 0.528997 14.394743
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.710942229304180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4708 %
Double Excitation Contribution (+/-): 0.0497 % / 0.4795 %
||T1||/||T2|| : 13.7106
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 | | 0.964045 |
| 3 1 | 2 5 | 22 | | -0.250614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020394 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040127 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022580 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3695 %
Double Excitation Contribution (+/-): 0.0724 % / 0.5582 %
||T1||/||T2|| : 12.5536
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 | | 0.243707 |
| 3 1 | 2 5 | 22 | | 0.965889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021731 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035870 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025134 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021647 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015881
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232539 6.327719
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232539 6.327718
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.007399957776570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4742 %
Double Excitation Contribution (+/-): 0.0494 % / 0.4764 %
||T1||/||T2|| : 13.7547
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 | | 0.964072 |
| 3 1 | 2 5 | 22 | | -0.250577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020227 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040024 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022568 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014502
*******************************************************************************
--------------------------
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= 0.854272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6223036816 16.9337445751
2 0.8268052516 22.4985153673
3 0.8551524761 23.2698825843
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.617635624278876
@@ 4 2 -122.413134054300855
@@ 4 3 -122.384786829806771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1842 %
Double Excitation Contribution : 91.8158 %
||T1||/||T2|| : 0.2986
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 | | -0.094797 |
| 3 2 | 1 1 | 11 | | -0.094797 |
| 4 1 | 1 5 | 9 | | -0.249619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841468 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.316016 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.316016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.057216
Printed all double excitations greater than 0.191641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9881 %
Double Excitation Contribution : 61.0119 %
||T1||/||T2|| : 0.7994
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 | | 0.435486 |
| 3 2 | 1 1 | 11 | | -0.435486 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.540259 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.540259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.124881
Printed all double excitations greater than 0.156220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8810 %
Double Excitation Contribution : 7.1190 %
||T1||/||T2|| : 3.6121
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 | | 0.653464 |
| 3 2 | 1 1 | 11 | | 0.653464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.141607 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.054260 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.054260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192750
Printed all double excitations greater than 0.053363
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= 0.855152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622293 16.933465
2 0.826802 22.498421
3 0.855153 23.269895
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.384786387110566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1841 %
Double Excitation Contribution : 91.8159 %
||T1||/||T2|| : 0.2986
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 | | -0.094794 |
| 3 2 | 1 1 | 11 | | -0.094794 |
| 4 1 | 1 5 | 9 | | -0.249620 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841469 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.316015 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.316015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.057216
Printed all double excitations greater than 0.191641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9881 %
Double Excitation Contribution : 61.0119 %
||T1||/||T2|| : 0.7994
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 | | 0.435486 |
| 3 2 | 1 1 | 11 | | -0.435486 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.540259 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.540259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.124881
Printed all double excitations greater than 0.156220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8811 %
Double Excitation Contribution : 7.1189 %
||T1||/||T2|| : 3.6121
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 | | 0.653464 |
| 3 2 | 1 1 | 11 | | 0.653464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.141602 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.054260 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.054260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192750
Printed all double excitations greater than 0.053362
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= 0.826802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622622 16.942403
2 0.826925 22.501772
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= 0.826925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622620 16.942365
2 0.826924 22.501760
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 -122.413014833494671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2012 %
Double Excitation Contribution : 91.7988 %
||T1||/||T2|| : 0.2989
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 | | -0.094869 |
| 3 2 | 1 1 | 11 | | -0.094869 |
| 4 1 | 1 5 | 9 | | -0.249903 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841273 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.316148 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.316148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.057275
Printed all double excitations greater than 0.191623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2214 %
Double Excitation Contribution : 60.7786 %
||T1||/||T2|| : 0.8033
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 | | 0.436760 |
| 3 2 | 1 1 | 11 | | -0.436760 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.539153 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.539153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.125254
Printed all double excitations greater than 0.155921
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624796 17.001561
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624774 17.000978
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.615164825276850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3536 %
Double Excitation Contribution : 91.6464 %
||T1||/||T2|| : 0.3019
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 | | -0.095561 |
| 3 2 | 1 1 | 11 | | -0.095561 |
| 4 1 | 1 5 | 9 | | -0.252374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.839593 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.317194 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.317194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.057805
Printed all double excitations greater than 0.191464
*******************************************************************************
--------------------------
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= 0.845120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6110418699 16.6272950893
2 0.8104956073 22.0547073712
3 0.8376259991 22.7929628849
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.628897436005843
@@ 4 2 -122.429443698555957
@@ 4 3 -122.402313306803592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5038 %
Double Excitation Contribution (+/-): 0.3560 % / 92.1402 %
||T1||/||T2|| : 0.2848
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 | | 0.187508 |
| 3 2 | 1 1 | 11 | | -0.187508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.856455 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.297351 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.297351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.054786
Printed all double excitations greater than 0.192350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5549 %
Double Excitation Contribution (+/-): 0.3143 % / 2.1308 %
||T1||/||T2|| : 6.3165
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 | | 0.519250 |
| 3 2 | 1 1 | 11 | | 0.519250 |
| 4 1 | 1 5 | 9 | | -0.619416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.082288 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.082288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2663 %
Double Excitation Contribution (+/-): 0.1293 % / 17.6045 %
||T1||/||T2|| : 2.1538
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 | | 0.280638 |
| 3 2 | 1 1 | 11 | | 0.280638 |
| 4 1 | 1 5 | 9 | | 0.814833 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.288826 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.288826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.181401
Printed all double excitations greater than 0.084223
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= 0.837626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611135 16.629826
2 0.810488 22.054504
3 0.837633 22.793151
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.402306399580951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5062 %
Double Excitation Contribution (+/-): 0.3559 % / 92.1379 %
||T1||/||T2|| : 0.2849
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 | | 0.187539 |
| 3 2 | 1 1 | 11 | | -0.187539 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.856422 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.297380 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.297380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.054795
Printed all double excitations greater than 0.192347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5527 %
Double Excitation Contribution (+/-): 0.3144 % / 2.1329 %
||T1||/||T2|| : 6.3135
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 | | 0.519323 |
| 3 2 | 1 1 | 11 | | 0.519323 |
| 4 1 | 1 5 | 9 | | -0.619271 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.082349 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.082349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2682 %
Double Excitation Contribution (+/-): 0.1292 % / 17.6026 %
||T1||/||T2|| : 2.1540
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 | | 0.280569 |
| 3 2 | 1 1 | 11 | | 0.280569 |
| 4 1 | 1 5 | 9 | | 0.814893 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.288810 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.288810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.181404
Printed all double excitations greater than 0.084218
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= 0.810488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611471 16.638986
2 0.810509 22.055083
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.429429908508240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5235 %
Double Excitation Contribution (+/-): 0.3552 % / 92.1213 %
||T1||/||T2|| : 0.2852
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 | | 0.187751 |
| 3 2 | 1 1 | 11 | | -0.187751 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.856191 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.297575 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.297575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.054858
Printed all double excitations greater than 0.192329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5560 %
Double Excitation Contribution (+/-): 0.3137 % / 2.1303 %
||T1||/||T2|| : 6.3180
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 | | 0.519372 |
| 3 2 | 1 1 | 11 | | 0.519372 |
| 4 1 | 1 5 | 9 | | -0.619222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.082317 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.082317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031266
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613746 16.700873
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.613746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613723 16.700257
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 -122.626216152681323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6408 %
Double Excitation Contribution (+/-): 0.3514 % / 92.0078 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.189199 |
| 3 2 | 1 1 | 11 | | -0.189199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.854845 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.298579 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.298579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.055284
Printed all double excitations greater than 0.192207
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -122.9854869740
Total MP2 energy: -123.2226618738
Total CC2 energy: -123.2239820679
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3467860 | 9.43653 | 76110.735 | 97.87 |
| ^1A1 | 2 | 0.5488602 | 14.93524 | 120460.881 | 98.60 |
| ^1A1 | 3 | 0.8203502 | 22.32286 | 180046.055 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3194753 | 8.69336 | 70116.712 | 99.57 |
| ^3A1 | 2 | 0.4392744 | 11.95326 | 96409.580 | 99.84 |
| ^3A1 | 3 | 0.7889558 | 21.46858 | 173155.782 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3113929 | 8.47343 | 68342.842 | 97.66 |
| ^1B1 | 2 | 0.6084325 | 16.55629 | 133535.488 | 97.95 |
| ^1B1 | 3 | 0.7841392 | 21.33751 | 172098.664 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2292202 | 6.23740 | 50308.016 | 99.73 |
| ^3B1 | 2 | 0.5277473 | 14.36073 | 115827.134 | 99.77 |
| ^3B1 | 3 | 0.7719099 | 21.00474 | 169414.633 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3113929 | 8.47343 | 68342.842 | 97.66 |
| ^1B2 | 2 | 0.6084325 | 16.55629 | 133535.488 | 97.95 |
| ^1B2 | 3 | 0.7841392 | 21.33751 | 172098.664 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2292202 | 6.23740 | 50308.016 | 99.73 |
| ^3B2 | 2 | 0.5277473 | 14.36073 | 115827.134 | 99.77 |
| ^3B2 | 3 | 0.7719099 | 21.00474 | 169414.633 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8453193 | 23.00231 | 185526.150 | 94.56 |
| ^1A2 | 2 | 0.8467797 | 23.04205 | 185846.651 | 96.64 |
| ^1A2 | 3 | 0.8766755 | 23.85555 | 192408.036 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8097786 | 22.03520 | 177725.859 | 99.38 |
| ^3A2 | 2 | 0.8446011 | 22.98277 | 185368.521 | 98.56 |
| ^3A2 | 3 | 0.8533414 | 23.22060 | 187286.787 | 99.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.8771960403
2 ^1A1 -122.6751219022
3 ^1A1 -122.4036318742
1 ^3A1 -122.9045068176
2 ^3A1 -122.7847076944
3 ^3A1 -122.4350262646
1 ^1B1 -122.9125891630
2 ^1B1 -122.6155496130
3 ^1B1 -122.4398428494
1 ^3B1 -122.9947618792
2 ^3B1 -122.6962348071
3 ^3B1 -122.4520721953
1 ^1B2 -122.9125891630
2 ^1B2 -122.6155496130
3 ^1B2 -122.4398428494
1 ^3B2 -122.9947618792
2 ^3B2 -122.6962348071
3 ^3B2 -122.4520721953
1 ^1A2 -122.3786627210
2 ^1A2 -122.3772024105
3 ^1A2 -122.3473065435
1 ^3A2 -122.4142034635
2 ^3A2 -122.3793809314
3 ^3A2 -122.3706406686
Total SCF energy: -122.9854869740
Total RSTAR energy: -123.2239820679
Total CCSD energy: -123.2359591012
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3454544 | 9.40029 | 75818.476 | 96.17 |
| ^1A1 | 2 | 0.5436811 | 14.79432 | 119324.211 | 96.51 |
| ^1A1 | 3 | 0.7058388 | 19.20685 | 154913.712 | 6.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3204936 | 8.72107 | 70340.204 | 99.24 |
| ^3A1 | 2 | 0.4434371 | 12.06654 | 97323.194 | 99.61 |
| ^3A1 | 3 | 0.7917476 | 21.54455 | 173768.509 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3079682 | 8.38024 | 67591.216 | 95.32 |
| ^1B1 | 2 | 0.6004415 | 16.33884 | 131781.676 | 92.72 |
| ^1B1 | 3 | 0.7800905 | 21.22734 | 171210.081 | 8.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2325803 | 6.32883 | 51045.481 | 99.51 |
| ^3B1 | 2 | 0.5299967 | 14.42194 | 116320.821 | 99.44 |
| ^3B1 | 3 | 0.7603320 | 20.68969 | 166873.589 | 32.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3079682 | 8.38024 | 67591.216 | 95.32 |
| ^1B2 | 2 | 0.6004415 | 16.33884 | 131781.676 | 92.72 |
| ^1B2 | 3 | 0.7800905 | 21.22734 | 171210.081 | 8.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2325803 | 6.32883 | 51045.481 | 99.51 |
| ^3B2 | 2 | 0.5299967 | 14.42194 | 116320.821 | 99.44 |
| ^3B2 | 3 | 0.7603320 | 20.68969 | 166873.589 | 32.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6574841 | 17.89105 | 144301.079 | 11.20 |
| ^1A2 | 2 | 0.8367013 | 22.76780 | 183634.711 | 70.56 |
| ^1A2 | 3 | 0.8542721 | 23.24593 | 187491.047 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6492252 | 17.66632 | 142488.456 | 10.73 |
| ^3A2 | 2 | 0.8105639 | 22.05657 | 177898.211 | 98.60 |
| ^3A2 | 3 | 0.8451197 | 22.99688 | 185482.326 | 93.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.8905047038
2 ^1A1 -122.6922779849
3 ^1A1 -122.5301202857
1 ^3A1 -122.9154655452
2 ^3A1 -122.7925219995
3 ^3A1 -122.4442115100
1 ^1B1 -122.9279908584
2 ^1B1 -122.6355175991
3 ^1B1 -122.4558685650
1 ^3B1 -123.0033787729
2 ^3B1 -122.7059624407
3 ^3B1 -122.4756270786
1 ^1B2 -122.9279908584
2 ^1B2 -122.6355175991
3 ^1B2 -122.4558685650
1 ^3B2 -123.0033787729
2 ^3B2 -122.7059624407
3 ^3B2 -122.4756270786
1 ^1A2 -122.5784750034
2 ^1A2 -122.3992577847
3 ^1A2 -122.3816870273
1 ^3A2 -122.5867339193
2 ^3A2 -122.4253952024
3 ^3A2 -122.3908394344
Total SCF energy: -122.9854869740
Total RSTAR energy: -123.2359591012
Total CC3 energy: -123.2399393059
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3444356 | 9.37257 | 75594.869 | 95.72 |
| ^1A1 | 2 | 0.5422273 | 14.75475 | 119005.127 | 96.08 |
| ^1A1 | 3 | 0.6247760 | 17.00102 | 137122.483 | 12.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3196320 | 8.69763 | 70151.116 | 99.16 |
| ^3A1 | 2 | 0.4439872 | 12.08151 | 97443.919 | 99.57 |
| ^3A1 | 3 | 0.7946242 | 21.62283 | 174399.862 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3071648 | 8.35838 | 67414.871 | 94.93 |
| ^1B1 | 2 | 0.5981989 | 16.27782 | 131289.481 | 91.68 |
| ^1B1 | 3 | 0.7358866 | 20.02449 | 161508.438 | 3.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2325393 | 6.32772 | 51036.487 | 99.47 |
| ^3B1 | 2 | 0.5289971 | 14.39474 | 116101.437 | 99.37 |
| ^3B1 | 3 | 0.7160282 | 19.48412 | 157150.015 | 10.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3071648 | 8.35838 | 67414.871 | 94.93 |
| ^1B2 | 2 | 0.5981989 | 16.27782 | 131289.481 | 91.68 |
| ^1B2 | 3 | 0.7358866 | 20.02449 | 161508.438 | 3.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2325393 | 6.32772 | 51036.487 | 99.47 |
| ^3B2 | 2 | 0.5289971 | 14.39474 | 116101.437 | 99.37 |
| ^3B2 | 3 | 0.7160282 | 19.48412 | 157150.015 | 10.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6247745 | 17.00098 | 137122.148 | 8.35 |
| ^1A2 | 2 | 0.8269245 | 22.50176 | 181488.942 | 39.22 |
| ^1A2 | 3 | 0.8551529 | 23.26989 | 187684.370 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6137232 | 16.70026 | 134696.662 | 7.64 |
| ^3A2 | 2 | 0.8105094 | 22.05508 | 177886.250 | 97.56 |
| ^3A2 | 3 | 0.8376329 | 22.79315 | 183839.172 | 82.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.8955037382
2 ^1A1 -122.6977120449
3 ^1A1 -122.6151632989
1 ^3A1 -122.9203072997
2 ^3A1 -122.7959521389
3 ^3A1 -122.4453150608
1 ^1B1 -122.9327745512
2 ^1B1 -122.6417404093
3 ^1B1 -122.5040527116
1 ^3B1 -123.0073999578
2 ^3B1 -122.7109422293
3 ^3B1 -122.5239111451
1 ^1B2 -122.9327745512
2 ^1B2 -122.6417404093
3 ^1B2 -122.5040527116
1 ^3B2 -123.0073999578
2 ^3B2 -122.7109422293
3 ^3B2 -122.5239111451
1 ^1A2 -122.6151648253
2 ^1A2 -122.4130148335
3 ^1A2 -122.3847863871
1 ^3A2 -122.6262161527
2 ^3A2 -122.4294299085
3 ^3A2 -122.4023063996
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1353.992 179.319
Date and time (Linux) : Wed Oct 9 15:32:56 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 34 seconds
Total wall time used in DALTON: 2 minutes 59 seconds
Date and time (Linux) : Wed Oct 9 15:32:56 2019
Host name : nazare079.cluster
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