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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 14:39:58 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.90016348 Isotope 1
6 : 0.00000000 0.00000000 -1.19983652 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1998365239
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.466909 0.000000 1.000000 0.000000
IC 8.466909 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 59688.73 MHz ( 1.991002 cm-1)
@ Nuclear repulsion energy : 22.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O 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 0.00228867 0.00581721 0.01940412
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.686325 -11.350468 -1.586215 -0.796010 -0.452965
-0.132918
Huckel EWMO eigenvalues for symmetry : 2
-0.720581 -0.302519
Huckel EWMO eigenvalues for symmetry : 3
-0.720581 -0.302519
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:39:58 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.469491995 2.19D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.007196
@ MULPOP C 0.20; O -0.20;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.739013838 4.09D-01 -2.70D-01 5 1 1 0
Virial theorem: -V/T = 1.998305
@ MULPOP C 0.03; O -0.03;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.749652961 9.71D-02 -1.06D-02 5 1 1 0
Virial theorem: -V/T = 2.001120
@ MULPOP C 0.08; O -0.08;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.750501362 2.25D-02 -8.48D-04 5 1 1 0
Virial theorem: -V/T = 2.001387
@ MULPOP C 0.07; O -0.07;
-----------------------------------------------------------------------------
@ 5 -112.750527714 1.57D-02 -2.64D-05 5 1 1 0
Virial theorem: -V/T = 2.001099
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 6 -112.750538298 1.76D-03 -1.06D-05 5 1 1 0
Virial theorem: -V/T = 2.001223
@ MULPOP C 0.07; O -0.07;
-----------------------------------------------------------------------------
@ 7 -112.750538536 3.44D-04 -2.37D-07 5 1 1 0
Virial theorem: -V/T = 2.001228
@ MULPOP C 0.07; O -0.07;
-----------------------------------------------------------------------------
@ 8 -112.750538546 4.55D-05 -1.07D-08 5 1 1 0
Virial theorem: -V/T = 2.001229
@ MULPOP C 0.07; O -0.07;
-----------------------------------------------------------------------------
@ 9 -112.750538546 3.97D-06 -2.18D-10 5 1 1 0
Virial theorem: -V/T = 2.001229
@ MULPOP C 0.07; O -0.07;
-----------------------------------------------------------------------------
@ 10 -112.750538546 4.63D-07 -1.88D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.750538546412 4.63D-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 -20.67086233 -11.36049508 -1.53484172 -0.80394314 -0.54691359
0.38083820 0.65240538 1.01659456 1.07493398 1.34445532
1.83551810 2.30953638 2.68856279 2.93958674 3.89608870
6.04890154
2 B1 -0.64199078 0.16149983 0.67269087 1.22118804 1.57260834
3.44316586
3 B2 -0.64199078 0.16149983 0.67269087 1.22118804 1.57260834
3.44316586
4 A2 1.34445532 2.93958674
E(LUMO) : 0.16149983 au (symmetry 3)
- E(HOMO) : -0.54691359 au (symmetry 1)
------------------------------------------
gap : 0.70841342 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.750538546412
@ Nuclear repulsion: 22.857142857143
@ Electronic energy: -135.607681403555
@ Final gradient norm: 0.000000463277
Date and time (Linux) : Wed Oct 9 14:39:58 2019
Host name : nazare065.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 C :s 0.0000 1.0007 -0.0164 0.0079 -0.0072 -0.0711 0.5232
2 C :s -0.0001 0.0063 0.4400 0.5833 0.5942 -0.1767 2.2632
3 C :s 0.0012 0.0011 -0.1767 -0.2064 0.2425 1.8552 -3.2054
4 C :pz -0.0005 0.0052 0.3247 0.1977 -0.6757 0.1158 -0.7315
5 C :pz 0.0008 -0.0017 -0.1369 -0.1304 0.1507 1.7055 0.7445
6 C :dxx 0.0001 -0.0014 -0.0120 -0.0046 0.0080 -0.0287 0.1626
7 C :dyy 0.0001 -0.0014 -0.0120 -0.0046 0.0080 -0.0287 0.1626
8 C :dzz -0.0004 -0.0000 0.0264 0.0103 -0.0213 0.0154 0.1782
9 O :s 1.0007 -0.0004 -0.0096 -0.0025 -0.0004 0.0715 -0.0108
10 O :s 0.0048 0.0014 0.8182 -0.4736 -0.0714 -0.1603 0.0263
11 O :s -0.0024 -0.0046 -0.1458 -0.1326 0.0354 -1.9040 0.1850
12 O :pz -0.0025 -0.0009 -0.2414 -0.7347 0.3555 0.0797 0.1638
13 O :pz 0.0018 0.0023 0.0889 0.0785 -0.0239 0.5358 -0.1711
14 O :dxx -0.0008 0.0001 -0.0030 -0.0043 0.0031 0.0297 -0.0038
15 O :dyy -0.0008 0.0001 -0.0030 -0.0043 0.0031 0.0297 -0.0038
16 O :dzz -0.0004 0.0003 0.0157 0.0168 -0.0102 -0.0007 -0.0069
Orbital 8 9 10 11 12 13 14
1 C :s -0.5092 0.0531 -0.0000 -0.2065 0.0332 -0.0307 0.0000
2 C :s -2.0534 0.5282 -0.0000 -0.8530 -0.8259 -1.8819 0.0000
3 C :s 1.0870 -1.0445 0.0000 -1.7111 0.0167 0.0180 0.0000
4 C :pz -1.2077 0.7821 -0.0000 -0.7100 -0.5509 0.9644 -0.0000
5 C :pz 0.6619 -1.0078 0.0000 -1.1160 0.1379 -0.0686 0.0000
6 C :dxx -0.0468 0.1796 0.4907 0.1706 0.5535 0.6024 0.1217
7 C :dyy -0.0468 0.1796 -0.4907 0.1706 0.5535 0.6024 -0.1217
8 C :dzz -0.0963 -0.3364 0.0000 -0.2425 -0.3883 1.1782 -0.0000
9 O :s 0.0430 -0.0001 -0.0000 -0.7534 0.4730 -0.1786 0.0000
10 O :s 0.4726 -0.1625 -0.0000 -2.8950 1.8946 -0.6603 0.0000
11 O :s 0.3286 0.7459 0.0000 6.2134 -1.7049 -0.5089 -0.0000
12 O :pz 0.3860 0.9551 -0.0000 -0.3944 -1.1809 0.6922 -0.0000
13 O :pz -1.7637 -1.0102 0.0000 -0.8655 1.1585 0.1947 0.0000
14 O :dxx 0.0420 -0.0152 0.0476 -0.1078 0.0856 -0.0072 -0.5034
15 O :dyy 0.0420 -0.0152 -0.0476 -0.1078 0.0856 -0.0072 0.5034
16 O :dzz -0.0188 0.0756 0.0000 -0.2262 0.0595 -0.0853 0.0000
Orbital 15
1 C :s 0.5977
2 C :s 2.4806
3 C :s -0.5586
4 C :pz 1.6658
5 C :pz -0.3293
6 C :dxx -0.1296
7 C :dyy -0.1296
8 C :dzz 0.2117
9 O :s 0.2486
10 O :s 0.8422
11 O :s -2.7344
12 O :pz 0.4325
13 O :pz 0.9734
14 O :dxx 0.3703
15 O :dyy 0.3703
16 O :dzz -0.6990
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.4467 -0.6521 1.5502 0.1156 -0.0836 0.4822
2 C :px 0.0797 -0.4818 -1.7343 -0.6586 0.2773 -0.0078
3 C :dxz -0.0641 0.0086 0.0311 -0.3095 1.0489 0.6778
4 O :px -0.7985 0.5081 -0.0110 -1.3025 -0.6041 -0.0489
5 O :px 0.0174 0.2783 0.0039 1.9942 0.0449 -0.4590
6 O :dxz 0.0312 0.0088 -0.0527 0.0293 -0.0962 1.1397
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.4467 -0.6521 1.5502 0.1156 -0.0836 0.4822
2 C :py 0.0797 -0.4818 -1.7343 -0.6586 0.2773 -0.0078
3 C :dyz -0.0641 0.0086 0.0311 -0.3095 1.0489 0.6778
4 O :py -0.7985 0.5081 -0.0110 -1.3025 -0.6041 -0.0489
5 O :py 0.0174 0.2783 0.0039 1.9942 0.0449 -0.4590
6 O :dyz 0.0312 0.0088 -0.0527 0.0293 -0.0962 1.1397
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9815 -0.2434
2 O :dxy -0.0951 1.0067
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:39:58 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6709
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3605
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -113.0381930684481659
Iter. 1: Coupled cluster CC2 energy : -113.0376701051506956
Iter. 2: Coupled cluster CC2 energy : -113.0432725143770369
Iter. 3: Coupled cluster CC2 energy : -113.0449514631980605
Iter. 4: Coupled cluster CC2 energy : -113.0448642121537972
Iter. 5: Coupled cluster CC2 energy : -113.0448558808041213
Iter. 6: Coupled cluster CC2 energy : -113.0448581443966987
Iter. 7: Coupled cluster CC2 energy : -113.0448577577844560
Iter. 8: Coupled cluster CC2 energy : -113.0448576222657096
Iter. 9: Coupled cluster CC2 energy : -113.0448576370564382
Iter. 10: Coupled cluster CC2 energy : -113.0448576513478116
Iter. 11: Coupled cluster CC2 energy : -113.0448576520444561
CC2 energy converged to within 0.10D-07 is -113.044857652044
Final 2-norm of the CC vector function: 6.45875845D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7505385464
Total MP2 energy: -113.0381930684
Total CC2 energy: -113.0448576520
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4144446842 11.2776135352
2 0.5469908788 14.8843789616
3 0.6134108753 16.6917590069
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.630412967855690
@@ 1 2 -112.497866773272847
@@ 1 3 -112.431446776724385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1657 %
Double Excitation Contribution : 2.8343 %
||T1||/||T2|| : 5.8551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.687879 |
| 3 3 | 1 1 | 39 | | 0.687879 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.066734 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.066734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3991 %
Double Excitation Contribution : 4.6009 %
||T1||/||T2|| : 4.5536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.473859 |
| 2 2 | 1 1 | 34 | | 0.586329 |
| 3 3 | 1 1 | 39 | | 0.586329 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.043129 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.043129 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.068075 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.111405 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.068075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195345
Printed all double excitations greater than 0.042899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1354 %
Double Excitation Contribution : 3.8646 %
||T1||/||T2|| : 4.9876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.852912 |
| 2 2 | 1 1 | 34 | | -0.320633 |
| 3 3 | 1 1 | 39 | | -0.320633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.077638 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.046023 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.046023 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.039579 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.064740 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.039579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196097
Printed all double excitations greater than 0.039317
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3368040747 9.1649050806
2 0.3716264393 10.1124698211
3 0.5552790355 15.1099111782
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.708053577328457
@@ 1 2 -112.673231212792913
@@ 1 3 -112.489578616562710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2377 %
Double Excitation Contribution (+/-): 0.3908 % / 0.3715 %
||T1||/||T2|| : 11.4101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.688928 |
| 3 3 | 1 1 | 39 | | 0.688928 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.044110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1282 %
Double Excitation Contribution (+/-): 0.1852 % / 0.6866 %
||T1||/||T2|| : 10.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691567 |
| 3 3 | 1 1 | 39 | | -0.691567 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.051975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9982 %
Double Excitation Contribution (+/-): 0.2892 % / 0.7127 %
||T1||/||T2|| : 9.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.028969 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.023811 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026448 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.020765 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.023811 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026448 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.020765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020018
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3365609667 9.1582897746
2 0.5376813158 14.6310528662
3 0.7030091411 19.1298518409
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.708296685356331
@@ 2 2 -112.507176336263228
@@ 2 3 -112.341848510970706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4547 %
Double Excitation Contribution : 3.5453 %
||T1||/||T2|| : 5.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.949359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.060985 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.043638 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074973 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.055459 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.042522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4045 %
Double Excitation Contribution : 6.5955 %
||T1||/||T2|| : 3.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.932970 |
| 2 1 | 1 3 | 11 | | 0.202139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091003 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.105805 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.102672 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.079734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193292
Printed all double excitations greater than 0.051364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2821 %
Double Excitation Contribution : 3.7179 %
||T1||/||T2|| : 5.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.972998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.097693 |
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.048828 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.079703 |
| 2 1 1 1 | 4 3 3 3 | 14 25 | 686 | 0.041357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038564
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2470823327 6.7234522862
2 0.4725932527 12.8599165742
3 0.6737118570 18.3326321887
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.797775319358280
@@ 2 2 -112.572264399346125
@@ 2 3 -112.371145795006484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3400 %
Double Excitation Contribution (+/-): 0.1788 % / 0.4812 %
||T1||/||T2|| : 12.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.978030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.020687 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017457 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.024213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2518 %
Double Excitation Contribution (+/-): 0.5123 % / 1.2359 %
||T1||/||T2|| : 7.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.973010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.041898 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049688 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.044772 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.030786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9248 %
Double Excitation Contribution (+/-): 0.2909 % / 0.7843 %
||T1||/||T2|| : 9.5919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.981190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.042973 |
| 2 1 1 1 | 4 3 2 3 | 9 25 | (-) 681 | -0.021602 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.032993 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.038711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020738
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3365609667 9.1582897746
2 0.5376813158 14.6310528662
3 0.7030091411 19.1298518409
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.708296685356331
@@ 3 2 -112.507176336263228
@@ 3 3 -112.341848510970692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4547 %
Double Excitation Contribution : 3.5453 %
||T1||/||T2|| : 5.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.949359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074973 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.043638 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.042522 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.060985 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.055459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4045 %
Double Excitation Contribution : 6.5955 %
||T1||/||T2|| : 3.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.932970 |
| 3 1 | 1 3 | 11 | | 0.202139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.105805 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.079734 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091003 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.102672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193292
Printed all double excitations greater than 0.051364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2821 %
Double Excitation Contribution : 3.7179 %
||T1||/||T2|| : 5.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.972998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.079703 |
| 3 1 1 1 | 1 6 3 3 | 11 28 | 767 | 0.041357 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.097693 |
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.048828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038564
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2470823327 6.7234522862
2 0.4725932527 12.8599165742
3 0.6737118570 18.3326321887
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.797775319358280
@@ 3 2 -112.572264399346125
@@ 3 3 -112.371145795006484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3400 %
Double Excitation Contribution (+/-): 0.1788 % / 0.4812 %
||T1||/||T2|| : 12.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.978030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017457 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.024213 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.020687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2518 %
Double Excitation Contribution (+/-): 0.5123 % / 1.2359 %
||T1||/||T2|| : 7.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.973010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.044772 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.030786 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049688 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.041898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9248 %
Double Excitation Contribution (+/-): 0.2909 % / 0.7843 %
||T1||/||T2|| : 9.5919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.981190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.038711 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.042973 |
| 4 1 2 1 | 1 6 1 3 | 16 28 | (-) 772 | -0.021602 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.032993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020738
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4022317616 10.9452830075
2 0.4144438008 11.2775894958
3 0.9041491386 24.6031495943
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.642625890401362
@@ 4 2 -112.630413851287500
@@ 4 3 -112.140708513416698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7738 %
Double Excitation Contribution : 3.2262 %
||T1||/||T2|| : 5.4769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.685374 |
| 3 2 | 1 1 | 7 | | -0.685366 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.059369 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.059369 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.059370 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.059370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1030 %
Double Excitation Contribution : 3.8970 %
||T1||/||T2|| : 4.9659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.684099 |
| 3 2 | 1 1 | 7 | | 0.684118 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.069312 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063429 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.063427 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.069310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8443 %
Double Excitation Contribution : 6.1557 %
||T1||/||T2|| : 3.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.676603 |
| 3 2 | 2 1 | 8 | | 0.676715 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.089583 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.090559 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.089568 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.090542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193747
Printed all double excitations greater than 0.049621
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3716243755 10.1124136622
2 0.3994913129 10.8707116027
3 0.8988327752 24.4584839877
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.673233276594274
@@ 4 2 -112.645366339188627
@@ 4 3 -112.146024876800396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1281 %
Double Excitation Contribution (+/-): 0.1853 % / 0.6866 %
||T1||/||T2|| : 10.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691571 |
| 3 2 | 1 1 | 7 | | 0.691564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.027454 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.024519 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.024518 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8980 %
Double Excitation Contribution (+/-): 0.2114 % / 0.8905 %
||T1||/||T2|| : 9.4735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.692831 |
| 3 2 | 1 1 | 7 | | -0.692830 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.032894 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.026951 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.026951 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2387 %
Double Excitation Contribution (+/-): 0.3929 % / 1.3684 %
||T1||/||T2|| : 7.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.690968 |
| 3 2 | 2 1 | 8 | | 0.690908 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.042537 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.028048 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.043062 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.028053 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.042542 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.043067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198231
Printed all double excitations greater than 0.026543
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -113.0448576520444561
Iter. 1: Coupled cluster CCSD energy : -113.0369259927402226
Iter. 2: Coupled cluster CCSD energy : -113.0442833712682216
Iter. 3: Coupled cluster CCSD energy : -113.0458547931192612
Iter. 4: Coupled cluster CCSD energy : -113.0459403381592693
Iter. 5: Coupled cluster CCSD energy : -113.0459737460341358
Iter. 6: Coupled cluster CCSD energy : -113.0459661114641676
Iter. 7: Coupled cluster CCSD energy : -113.0459649054800195
Iter. 8: Coupled cluster CCSD energy : -113.0459646115316588
Iter. 9: Coupled cluster CCSD energy : -113.0459644560609291
Iter. 10: Coupled cluster CCSD energy : -113.0459644390199259
Iter. 11: Coupled cluster CCSD energy : -113.0459644157705270
Iter. 12: Coupled cluster CCSD energy : -113.0459644182335950
CCSD energy converged to within 0.10D-07 is -113.045964418234
Final 2-norm of the CC vector function: 5.30890704D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7505385464
Total RSTAR energy: -113.0448576520
Total CCSD energy: -113.0459644182
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3967849750 10.7970684029
2 0.5547434362 15.0953367794
3 0.6147536523 16.7282978282
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.649179443255676
@@ 1 2 -112.491220982068469
@@ 1 3 -112.431210765898612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8767 %
Double Excitation Contribution : 5.1233 %
||T1||/||T2|| : 4.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.678581 |
| 3 3 | 1 1 | 39 | | 0.678581 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.093889 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.093889 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.049813 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.049813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194809
Printed all double excitations greater than 0.045269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1447 %
Double Excitation Contribution : 5.8553 %
||T1||/||T2|| : 4.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.534311 |
| 2 2 | 1 1 | 34 | | 0.554514 |
| 3 3 | 1 1 | 39 | | 0.554514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.056591 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.053634 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.053634 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.077746 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.083831 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.077746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194056
Printed all double excitations greater than 0.048396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1759 %
Double Excitation Contribution : 6.8241 %
||T1||/||T2|| : 3.6951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.788690 |
| 2 2 | 1 1 | 34 | | -0.371302 |
| 3 3 | 1 1 | 39 | | -0.371302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.095808 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.055452 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.055452 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.057612 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.059693 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.057612 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.053034 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.053034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193055
Printed all double excitations greater than 0.052246
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3244348993 8.8283226963
2 0.3609808982 9.8227899144
3 0.5538114823 15.0699770258
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.721529518920875
@@ 1 2 -112.684983519996209
@@ 1 3 -112.492152935893699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1001 %
Double Excitation Contribution (+/-): 0.4190 % / 0.4809 %
||T1||/||T2|| : 10.4938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.687971 |
| 3 3 | 1 1 | 39 | | 0.687971 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8818 %
Double Excitation Contribution (+/-): 0.1442 % / 0.9740 %
||T1||/||T2|| : 9.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.690064 |
| 3 3 | 1 1 | 39 | | -0.690064 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.063693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3958 %
Double Excitation Contribution (+/-): 0.2146 % / 1.3896 %
||T1||/||T2|| : 7.8317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.983123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.037669 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.039029 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028891 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.039029 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028891 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.032501 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.032501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025332
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3339401863 9.0869747127
2 0.5309325014 14.4474082860
3 0.6943523875 18.8942895923
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.712024231929632
@@ 2 2 -112.515031916803736
@@ 2 3 -112.351612030772557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5819 %
Double Excitation Contribution : 5.4181 %
||T1||/||T2|| : 4.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.944012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057091 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.056601 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.086054 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.093743 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.055307 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.046960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194506
Printed all double excitations greater than 0.046554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8107 %
Double Excitation Contribution : 13.1893 %
||T1||/||T2|| : 2.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.907332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.073411 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.097265 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.230185 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.117686 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.117558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.186345
Printed all double excitations greater than 0.072634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1854 %
Double Excitation Contribution : 6.8146 %
||T1||/||T2|| : 3.6979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.956111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064357 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.112722 |
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.053421 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.072748 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.108852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193065
Printed all double excitations greater than 0.052210
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2459720369 6.6932396013
2 0.4729233902 12.8689000725
3 0.6543367090 17.8054075917
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.799992381321360
@@ 2 2 -112.573041028038034
@@ 2 3 -112.391627709217403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0364 %
Double Excitation Contribution (+/-): 0.1584 % / 0.8053 %
||T1||/||T2|| : 10.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.975740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023699 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023985 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.036733 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.030375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9931 %
Double Excitation Contribution (+/-): 0.3455 % / 1.6614 %
||T1||/||T2|| : 6.9876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.970326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.031606 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.046626 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.045971 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.053504 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.037046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0292 %
Double Excitation Contribution (+/-): 6.7764 % / 37.1944 %
||T1||/||T2|| : 1.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.723472 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.353875 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.244744 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.445775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.149705
Printed all double excitations greater than 0.132621
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3339401863 9.0869747127
2 0.5309325014 14.4474082860
3 0.6943523875 18.8942895923
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.712024231929632
@@ 3 2 -112.515031916803736
@@ 3 3 -112.351612030772557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5819 %
Double Excitation Contribution : 5.4181 %
||T1||/||T2|| : 4.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.944012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086054 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.056601 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.055307 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.057091 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.093743 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.046960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194506
Printed all double excitations greater than 0.046554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8107 %
Double Excitation Contribution : 13.1893 %
||T1||/||T2|| : 2.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.907332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.097265 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.117686 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.073411 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.230185 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.117558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.186345
Printed all double excitations greater than 0.072634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1854 %
Double Excitation Contribution : 6.8146 %
||T1||/||T2|| : 3.6979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.956111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.064357 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.072748 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.112722 |
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.053421 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.108852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193065
Printed all double excitations greater than 0.052210
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2459720369 6.6932396013
2 0.4729233902 12.8689000725
3 0.6543367090 17.8054075917
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.799992381321374
@@ 3 2 -112.573041028038034
@@ 3 3 -112.391627709217417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0364 %
Double Excitation Contribution (+/-): 0.1584 % / 0.8053 %
||T1||/||T2|| : 10.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.975740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023985 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.036733 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.023699 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.030375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9931 %
Double Excitation Contribution (+/-): 0.3455 % / 1.6614 %
||T1||/||T2|| : 6.9876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.970326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.045971 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.053504 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.046626 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.037046 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.031606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0292 %
Double Excitation Contribution (+/-): 6.7764 % / 37.1944 %
||T1||/||T2|| : 1.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.723472 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.353875 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.244744 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.445775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.149705
Printed all double excitations greater than 0.132621
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3918196376 10.6619547004
2 0.3967848580 10.7970652198
3 0.7478979343 20.3513380407
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.654144780609258
@@ 4 2 -112.649179560232568
@@ 4 3 -112.298066483909935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1855 %
Double Excitation Contribution : 4.8145 %
||T1||/||T2|| : 4.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.678883 |
| 3 2 | 1 1 | 7 | | -0.678883 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.078568 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.078568 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.078568 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.078568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6345 %
Double Excitation Contribution : 7.3655 %
||T1||/||T2|| : 3.5464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.670514 |
| 3 2 | 1 1 | 7 | | 0.670514 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.098435 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.097808 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.087746 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.087746 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.097808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192494
Printed all double excitations greater than 0.054279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5486 %
Double Excitation Contribution : 98.4514 %
||T1||/||T2|| : 0.1254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.048706 |
| 3 2 | 1 1 | 7 | | 0.048706 |
| 4 1 | 1 2 | 3 | | 0.034593 |
| 4 1 | 1 3 | 5 | | -0.096574 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.263610 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.263610 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.863311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.024889
Printed all double excitations greater than 0.198445
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3609820396 9.8228209723
2 0.3830488587 10.4232896648
3 0.7038245470 19.1520401641
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.684982378638310
@@ 4 2 -112.662915559550967
@@ 4 3 -112.342139871259761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8819 %
Double Excitation Contribution (+/-): 0.1442 % / 0.9739 %
||T1||/||T2|| : 9.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.690063 |
| 3 2 | 1 1 | 7 | | 0.690063 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036081 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.027599 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.027599 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.036081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1706 %
Double Excitation Contribution (+/-): 0.1628 % / 1.6666 %
||T1||/||T2|| : 7.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689441 |
| 3 2 | 1 1 | 7 | | -0.689441 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.051264 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.045846 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.031820 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031820 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.045846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0421 %
Double Excitation Contribution (+/-): 6.9783 % / 90.9796 %
||T1||/||T2|| : 0.1444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.098695 |
| 3 2 | 1 1 | 7 | | -0.098695 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.262318 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.244412 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.262320 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.817851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.028580
Printed all double excitations greater than 0.197947
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -113.0459644182335950
Iter. 1: Coupled cluster CC3 energy : -113.0580881654754961
Iter. 2: Coupled cluster CC3 energy : -113.0571484953091783
Iter. 3: Coupled cluster CC3 energy : -113.0575723902837382
Iter. 4: Coupled cluster CC3 energy : -113.0576707228565994
Iter. 5: Coupled cluster CC3 energy : -113.0576677406748871
Iter. 6: Coupled cluster CC3 energy : -113.0576709945417946
Iter. 7: Coupled cluster CC3 energy : -113.0576713823889321
Iter. 8: Coupled cluster CC3 energy : -113.0576714355534023
Iter. 9: Coupled cluster CC3 energy : -113.0576714443069903
CC3 energy converged to within 0.10D-07 is -113.057671444307
Final 2-norm of the CC vector function: 4.11316413D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7505385464
Total RSTAR energy: -113.0459644182
Total CC3 energy: -113.0576714443
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.614754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3962550911 10.7826495296
2 0.5490627944 14.9407586531
3 0.6067006696 16.5091650210
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.661416353187732
@@ 1 2 -112.508608649933421
@@ 1 3 -112.450970774704970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9178 %
Double Excitation Contribution : 6.0822 %
||T1||/||T2|| : 3.9295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.675427 |
| 3 3 | 1 1 | 39 | | 0.675427 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.103859 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.103859 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.060138 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.060138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193822
Printed all double excitations greater than 0.049324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4864 %
Double Excitation Contribution : 7.5136 %
||T1||/||T2|| : 3.5084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.550891 |
| 2 2 | 1 1 | 34 | | 0.539659 |
| 3 3 | 1 1 | 39 | | 0.539659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.061623 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.061792 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.061792 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.091126 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.102590 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.091126 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.058823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192340
Printed all double excitations greater than 0.054822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1479 %
Double Excitation Contribution : 8.8521 %
||T1||/||T2|| : 3.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.791823 |
| 2 2 | 1 1 | 34 | | -0.356161 |
| 3 3 | 1 1 | 39 | | -0.356161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.101559 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063241 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063241 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.068268 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.071650 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.068268 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.074177 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.074177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190943
Printed all double excitations greater than 0.059505
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= 0.606701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396275 10.783179
2 0.549072 14.941000
3 0.606720 16.509703
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.450951014706376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9208 %
Double Excitation Contribution : 6.0792 %
||T1||/||T2|| : 3.9306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.675438 |
| 3 3 | 1 1 | 39 | | 0.675438 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.103832 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.103832 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.060116 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.060116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193826
Printed all double excitations greater than 0.049312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4916 %
Double Excitation Contribution : 7.5084 %
||T1||/||T2|| : 3.5097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.550541 |
| 2 2 | 1 1 | 34 | | 0.539851 |
| 3 3 | 1 1 | 39 | | 0.539851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.061570 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.061749 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.061749 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.091105 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.102530 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.091105 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.058830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192345
Printed all double excitations greater than 0.054803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1534 %
Double Excitation Contribution : 8.8466 %
||T1||/||T2|| : 3.2100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.792032 |
| 2 2 | 1 1 | 34 | | -0.355983 |
| 3 3 | 1 1 | 39 | | -0.355983 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.101563 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063257 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063257 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.068198 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.071550 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.068198 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.074148 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.074148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190949
Printed all double excitations greater than 0.059486
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= 0.549072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396413 10.786940
2 0.549125 14.942448
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.508546572575028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9524 %
Double Excitation Contribution : 6.0476 %
||T1||/||T2|| : 3.9415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.675550 |
| 3 3 | 1 1 | 39 | | 0.675550 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.103482 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.103482 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.059806 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.059806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5448 %
Double Excitation Contribution : 7.4552 %
||T1||/||T2|| : 3.5233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.548146 |
| 2 2 | 1 1 | 34 | | 0.541255 |
| 3 3 | 1 1 | 39 | | 0.541255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.061211 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.061410 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.061410 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.090777 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.101885 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.090777 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.058634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192400
Printed all double excitations greater than 0.054608
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396756 10.796267
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396755 10.796257
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 -112.660916296312465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0262 %
Double Excitation Contribution : 5.9738 %
||T1||/||T2|| : 3.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.675812 |
| 3 3 | 1 1 | 39 | | 0.675812 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.102676 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.102676 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.059033 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.059033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193934
Printed all double excitations greater than 0.048883
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.553811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3282503357 8.9321460022
2 0.3632983046 9.8858497498
3 0.5461307121 14.8609726355
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.729421108590600
@@ 1 2 -112.694373139687968
@@ 1 3 -112.511540732216773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9295 %
Double Excitation Contribution (+/-): 0.5454 % / 0.5252 %
||T1||/||T2|| : 9.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.687785 |
| 3 3 | 1 1 | 39 | | 0.687785 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.056141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6542 %
Double Excitation Contribution (+/-): 0.1548 % / 1.1911 %
||T1||/||T2|| : 8.5617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.689547 |
| 3 3 | 1 1 | 39 | | -0.689547 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.074297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0676 %
Double Excitation Contribution (+/-): 0.2429 % / 1.6895 %
||T1||/||T2|| : 7.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.981665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.039239 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043467 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.031653 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.043467 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.031653 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.038067 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.038067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027802
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= 0.546131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328239 8.931836
2 0.363292 9.885671
3 0.546157 14.861680
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.511514739849986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9295 %
Double Excitation Contribution (+/-): 0.5454 % / 0.5252 %
||T1||/||T2|| : 9.6131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.687785 |
| 3 3 | 1 1 | 39 | | 0.687785 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.056141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6542 %
Double Excitation Contribution (+/-): 0.1548 % / 1.1911 %
||T1||/||T2|| : 8.5617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.689547 |
| 3 3 | 1 1 | 39 | | -0.689547 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.074297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0676 %
Double Excitation Contribution (+/-): 0.2429 % / 1.6895 %
||T1||/||T2|| : 7.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.981665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.039239 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043467 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.031653 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.043467 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.031653 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.038067 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.038067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027802
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= 0.363292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328206 8.930950
2 0.363414 9.888985
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= 0.363414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328207 8.930954
2 0.363414 9.888987
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.694257842779507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9467 %
Double Excitation Contribution (+/-): 0.5302 % / 0.5231 %
||T1||/||T2|| : 9.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.687827 |
| 3 3 | 1 1 | 39 | | 0.687827 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.055033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6765 %
Double Excitation Contribution (+/-): 0.1541 % / 1.1694 %
||T1||/||T2|| : 8.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.689616 |
| 3 3 | 1 1 | 39 | | -0.689616 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.073174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023008
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328208 8.931003
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.729463111755095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9492 %
Double Excitation Contribution (+/-): 0.5283 % / 0.5225 %
||T1||/||T2|| : 9.7037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.687834 |
| 3 3 | 1 1 | 39 | | 0.687834 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.054905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020502
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.694352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3293956095 8.9633104877
2 0.5215953528 14.1933315473
3 0.6839668188 18.6116838945
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.728275834787951
@@ 2 2 -112.536076091500959
@@ 2 3 -112.373704625460093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3284 %
Double Excitation Contribution : 6.6716 %
||T1||/||T2|| : 3.7402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.940925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.068069 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059783 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098820 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.109380 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.065477 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.057189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.193213
Printed all double excitations greater than 0.051659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7673 %
Double Excitation Contribution : 21.2327 %
||T1||/||T2|| : 1.9261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.867313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.107659 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.136915 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.296311 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.155049 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.159931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.177502
Printed all double excitations greater than 0.092158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2681 %
Double Excitation Contribution : 70.7319 %
||T1||/||T2|| : 0.6433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.449293 |
| 2 1 | 1 2 | 6 | | -0.229816 |
| 2 1 | 1 3 | 11 | | -0.121124 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.396244 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.175386 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.340691 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.561548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.108200
Printed all double excitations greater than 0.168205
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= 0.683967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329440 8.964516
2 0.521646 14.194712
3 0.684134 18.616246
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= 0.684134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329439 8.964498
2 0.521645 14.194691
3 0.684132 18.616184
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.373539260320058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3334 %
Double Excitation Contribution : 6.6666 %
||T1||/||T2|| : 3.7417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.940931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.068011 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059775 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098759 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.109336 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.065457 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.057147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.193218
Printed all double excitations greater than 0.051640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8090 %
Double Excitation Contribution : 21.1910 %
||T1||/||T2|| : 1.9285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.867523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.107406 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.136645 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.296056 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.154874 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.159787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.177549
Printed all double excitations greater than 0.092067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6818 %
Double Excitation Contribution : 70.3182 %
||T1||/||T2|| : 0.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.455031 |
| 2 1 | 1 2 | 6 | | -0.228204 |
| 2 1 | 1 3 | 11 | | -0.120137 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.394285 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.175292 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.340522 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.559516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.108962
Printed all double excitations greater than 0.167712
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= 0.521645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330083 8.982008
2 0.522404 14.215338
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= 0.522404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330080 8.981937
2 0.522401 14.215262
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.535270175065747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4072 %
Double Excitation Contribution : 6.5928 %
||T1||/||T2|| : 3.7641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.941025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067138 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059630 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.097885 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.108673 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.065114 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.056570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.193295
Printed all double excitations greater than 0.051353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4103 %
Double Excitation Contribution : 20.5897 %
||T1||/||T2|| : 1.9639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.870556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.103781 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.132719 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.292286 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.152163 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.157819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.178225
Printed all double excitations greater than 0.090752
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330742 8.999935
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330740 8.999883
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.726931829014546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4853 %
Double Excitation Contribution : 6.5147 %
||T1||/||T2|| : 3.7881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.941150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.066284 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059469 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.096975 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.107960 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.064760 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.055899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193376
Printed all double excitations greater than 0.051048
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.654337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2418546686 6.5812003093
2 0.4720466505 12.8450427729
3 0.5958576223 16.2141106960
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.815816775743102
@@ 2 2 -112.585624793765717
@@ 2 3 -112.461813821963659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8127 %
Double Excitation Contribution (+/-): 0.1951 % / 0.9922 %
||T1||/||T2|| : 9.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.975798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027424 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025322 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.023221 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044810 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.037515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7067 %
Double Excitation Contribution (+/-): 0.5766 % / 2.7167 %
||T1||/||T2|| : 5.4189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.963076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.045250 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.065283 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.061914 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.075896 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.056146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6387 %
Double Excitation Contribution (+/-): 14.7996 % / 76.5617 %
||T1||/||T2|| : 0.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.132799 |
| 1 2 | 5 1 | 20 | | 0.065379 |
| 2 1 | 1 1 | 1 | | -0.062437 |
| 2 1 | 1 2 | 6 | | 0.171092 |
| 2 1 | 1 3 | 11 | | 0.141184 |
| 4 3 | 1 1 | 27 | | -0.065379 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.486766 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.366039 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.665401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.058783
Printed all double excitations greater than 0.191166
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= 0.595858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242106 6.588037
2 0.472095 12.846366
3 0.596985 16.244787
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= 0.596985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242102 6.587932
2 0.472101 12.846533
3 0.596965 16.244231
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.460706909210558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8171 %
Double Excitation Contribution (+/-): 0.1943 % / 0.9886 %
||T1||/||T2|| : 9.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.975799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027340 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025302 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.023146 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044689 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.037379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7536 %
Double Excitation Contribution (+/-): 0.5663 % / 2.6801 %
||T1||/||T2|| : 5.4592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.963357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.044662 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.064589 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.061304 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.075284 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.055702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6263 %
Double Excitation Contribution (+/-): 14.7927 % / 76.5810 %
||T1||/||T2|| : 0.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.135235 |
| 1 2 | 5 1 | 20 | | 0.065487 |
| 2 1 | 1 1 | 1 | | -0.062629 |
| 2 1 | 1 2 | 6 | | 0.169166 |
| 2 1 | 1 3 | 11 | | 0.140415 |
| 4 3 | 1 1 | 27 | | -0.065487 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.486734 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.365910 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.665426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.058741
Printed all double excitations greater than 0.191179
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= 0.472101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242596 6.601361
2 0.472208 12.849445
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= 0.472208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242595 6.601352
2 0.472209 12.849460
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.585462474011393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8255 %
Double Excitation Contribution (+/-): 0.1931 % / 0.9814 %
||T1||/||T2|| : 9.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.975795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027178 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025267 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.023034 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044425 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.037131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8424 %
Double Excitation Contribution (+/-): 0.5480 % / 2.6096 %
||T1||/||T2|| : 5.5381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.963894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.043550 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.063273 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.060160 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.074008 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.054893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.035539
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243381 6.622723
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243379 6.622671
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.814292738331631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8400 %
Double Excitation Contribution (+/-): 0.1909 % / 0.9691 %
||T1||/||T2|| : 9.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.975787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026881 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025212 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022846 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.044004 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.036662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021541
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.694352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3293956095 8.9633104877
2 0.5215953528 14.1933315473
3 0.6839668188 18.6116838945
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.728275834787951
@@ 3 2 -112.536076091500959
@@ 3 3 -112.373704625460093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3284 %
Double Excitation Contribution : 6.6716 %
||T1||/||T2|| : 3.7402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.940925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098820 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059783 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.065477 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.068069 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.109380 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.057189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.193213
Printed all double excitations greater than 0.051659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7673 %
Double Excitation Contribution : 21.2327 %
||T1||/||T2|| : 1.9261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.867313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.136915 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.155049 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.107659 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.296311 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.159931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.177502
Printed all double excitations greater than 0.092158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2681 %
Double Excitation Contribution : 70.7319 %
||T1||/||T2|| : 0.6433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.449293 |
| 3 1 | 1 2 | 6 | | -0.229816 |
| 3 1 | 1 3 | 11 | | -0.121124 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.175386 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.396244 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.561548 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.340691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.108200
Printed all double excitations greater than 0.168205
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= 0.683967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329440 8.964516
2 0.521646 14.194712
3 0.684134 18.616246
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= 0.684134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329439 8.964498
2 0.521645 14.194691
3 0.684132 18.616184
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.373539260320058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3334 %
Double Excitation Contribution : 6.6666 %
||T1||/||T2|| : 3.7417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.940931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098759 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059775 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.065457 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.068011 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.109336 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.057147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.193218
Printed all double excitations greater than 0.051640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8090 %
Double Excitation Contribution : 21.1910 %
||T1||/||T2|| : 1.9285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.867523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.136645 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.154874 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.107406 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.296056 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.159787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.177549
Printed all double excitations greater than 0.092067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6818 %
Double Excitation Contribution : 70.3182 %
||T1||/||T2|| : 0.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.455031 |
| 3 1 | 1 2 | 6 | | -0.228204 |
| 3 1 | 1 3 | 11 | | -0.120137 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.175292 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.394285 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.559516 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.340522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.108962
Printed all double excitations greater than 0.167712
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= 0.521645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330083 8.982008
2 0.522404 14.215338
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= 0.522404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330080 8.981937
2 0.522401 14.215262
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.535270175065747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4072 %
Double Excitation Contribution : 6.5928 %
||T1||/||T2|| : 3.7641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.941025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.097885 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059630 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.065114 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.067138 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.108673 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.056570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.193295
Printed all double excitations greater than 0.051353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4103 %
Double Excitation Contribution : 20.5897 %
||T1||/||T2|| : 1.9639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.870556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.132719 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.152163 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.103781 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.292286 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.157819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.178225
Printed all double excitations greater than 0.090752
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330742 8.999935
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330740 8.999883
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.726931829014546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4853 %
Double Excitation Contribution : 6.5147 %
||T1||/||T2|| : 3.7881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.941150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096975 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.059469 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.064760 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.066284 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.107960 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.055899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193376
Printed all double excitations greater than 0.051048
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.654337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2418546686 6.5812003093
2 0.4720466505 12.8450427729
3 0.5958576223 16.2141106960
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.815816775743116
@@ 3 2 -112.585624793765717
@@ 3 3 -112.461813821963659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8127 %
Double Excitation Contribution (+/-): 0.1951 % / 0.9922 %
||T1||/||T2|| : 9.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.975798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025322 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044810 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027424 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023221 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.037515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7067 %
Double Excitation Contribution (+/-): 0.5766 % / 2.7167 %
||T1||/||T2|| : 5.4189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.963076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.061914 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.075896 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.065283 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.056146 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.045250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6387 %
Double Excitation Contribution (+/-): 14.7996 % / 76.5617 %
||T1||/||T2|| : 0.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.132799 |
| 1 3 | 5 1 | 22 | | -0.065379 |
| 3 1 | 1 1 | 1 | | -0.062437 |
| 3 1 | 1 2 | 6 | | 0.171092 |
| 3 1 | 1 3 | 11 | | 0.141184 |
| 4 2 | 1 1 | 16 | | -0.065379 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.486766 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.366039 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.665401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.058783
Printed all double excitations greater than 0.191166
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= 0.595858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242106 6.588037
2 0.472095 12.846366
3 0.596985 16.244787
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= 0.596985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242102 6.587932
2 0.472101 12.846533
3 0.596965 16.244231
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.460706909210558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8171 %
Double Excitation Contribution (+/-): 0.1943 % / 0.9886 %
||T1||/||T2|| : 9.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.975799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025302 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044689 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027340 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023146 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.037379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7536 %
Double Excitation Contribution (+/-): 0.5663 % / 2.6801 %
||T1||/||T2|| : 5.4592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.963357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.061304 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.075284 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.064589 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.055702 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.044662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6263 %
Double Excitation Contribution (+/-): 14.7927 % / 76.5810 %
||T1||/||T2|| : 0.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.135235 |
| 1 3 | 5 1 | 22 | | -0.065487 |
| 3 1 | 1 1 | 1 | | -0.062629 |
| 3 1 | 1 2 | 6 | | 0.169166 |
| 3 1 | 1 3 | 11 | | 0.140415 |
| 4 2 | 1 1 | 16 | | -0.065487 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.486734 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.365910 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.665426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.058741
Printed all double excitations greater than 0.191179
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= 0.472101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242596 6.601361
2 0.472208 12.849445
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= 0.472208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242595 6.601352
2 0.472209 12.849460
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.585462474011393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8255 %
Double Excitation Contribution (+/-): 0.1931 % / 0.9814 %
||T1||/||T2|| : 9.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.975795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025267 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044425 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027178 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023034 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.037131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8424 %
Double Excitation Contribution (+/-): 0.5480 % / 2.6096 %
||T1||/||T2|| : 5.5381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.963894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.060160 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.074008 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.063273 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.054893 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.043550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.035539
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243381 6.622723
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243379 6.622671
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.814292738331631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8400 %
Double Excitation Contribution (+/-): 0.1909 % / 0.9691 %
||T1||/||T2|| : 9.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.975787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025212 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.044004 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.026881 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022846 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.036662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021541
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.747898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3919335632 10.6650547726
2 0.3959075120 10.7731914206
3 0.6668707134 18.1464751995
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.665737881122141
@@ 4 2 -112.661763932309711
@@ 4 3 -112.390800730952861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0239 %
Double Excitation Contribution : 5.9761 %
||T1||/||T2|| : 3.9665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.674956 |
| 3 2 | 1 1 | 7 | | -0.674956 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.091644 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.091644 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.091644 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.091644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.193932
Printed all double excitations greater than 0.048892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0031 %
Double Excitation Contribution : 8.9969 %
||T1||/||T2|| : 3.1804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.664870 |
| 3 2 | 1 1 | 7 | | 0.664870 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.120062 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.109122 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.097129 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.097129 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.109122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6020 %
Double Excitation Contribution : 98.3980 %
||T1||/||T2|| : 0.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.064870 |
| 3 2 | 1 1 | 7 | | 0.064870 |
| 4 1 | 1 2 | 3 | | 0.033253 |
| 4 1 | 1 3 | 5 | | -0.078453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.295284 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.295284 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.850817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.025314
Printed all double excitations greater than 0.198391
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= 0.666871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392064 10.668609
2 0.396123 10.779056
3 0.669245 18.211073
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= 0.669245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392060 10.668499
2 0.396117 10.778887
3 0.669177 18.209240
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.388494178136469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0769 %
Double Excitation Contribution : 5.9231 %
||T1||/||T2|| : 3.9854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.675141 |
| 3 2 | 1 1 | 7 | | -0.675141 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.091050 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.091050 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.091050 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.091050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.193986
Printed all double excitations greater than 0.048675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0810 %
Double Excitation Contribution : 8.9190 %
||T1||/||T2|| : 3.1956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.665151 |
| 3 2 | 1 1 | 7 | | 0.665151 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.119094 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.108563 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.096673 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.096673 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5841 %
Double Excitation Contribution : 98.4159 %
||T1||/||T2|| : 0.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.063956 |
| 3 2 | 1 1 | 7 | | 0.063956 |
| 4 1 | 1 2 | 3 | | 0.033366 |
| 4 1 | 1 3 | 5 | | -0.078849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.294987 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.294987 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.850783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.025172
Printed all double excitations greater than 0.198410
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= 0.396117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392468 10.679587
2 0.396755 10.796240
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= 0.396755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392467 10.679562
2 0.396753 10.796203
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.660918270810924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2269 %
Double Excitation Contribution : 5.7731 %
||T1||/||T2|| : 4.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.675675 |
| 3 2 | 1 1 | 7 | | -0.675675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.089362 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.089362 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.089362 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.089362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194141
Printed all double excitations greater than 0.048055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3027 %
Double Excitation Contribution : 8.6973 %
||T1||/||T2|| : 3.2400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.665953 |
| 3 2 | 1 1 | 7 | | 0.665953 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.116292 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.106967 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.095411 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.095411 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.106967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.191105
Printed all double excitations greater than 0.058982
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392473 10.679729
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.665198595752784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2269 %
Double Excitation Contribution : 5.7731 %
||T1||/||T2|| : 4.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.675675 |
| 3 2 | 1 1 | 7 | | -0.675675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.089362 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.089362 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.089362 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.089362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194141
Printed all double excitations greater than 0.048055
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.703825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3632106878 9.8834655743
2 0.3825139995 10.4087354050
3 0.6197248719 16.8635715948
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.694460756529693
@@ 4 2 -112.675157444847358
@@ 4 3 -112.437946572367508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6333 %
Double Excitation Contribution (+/-): 0.1553 % / 1.2114 %
||T1||/||T2|| : 8.4952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689480 |
| 3 2 | 1 1 | 7 | | 0.689480 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042706 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.032638 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.032638 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7043 %
Double Excitation Contribution (+/-): 0.1825 % / 2.1132 %
||T1||/||T2|| : 6.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.688089 |
| 3 2 | 1 1 | 7 | | -0.688089 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.064300 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.052352 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.035697 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035697 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5187 %
Double Excitation Contribution (+/-): 8.0219 % / 88.4594 %
||T1||/||T2|| : 0.1910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.129496 |
| 3 2 | 1 1 | 7 | | -0.129496 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.293731 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.264382 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.293731 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.789038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.037516
Printed all double excitations greater than 0.196450
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= 0.619725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363257 9.884724
2 0.382708 10.414009
3 0.622253 16.932367
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= 0.622253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363259 9.884789
2 0.382708 10.414009
3 0.622179 16.930359
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.435492177196707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6451 %
Double Excitation Contribution (+/-): 0.1549 % / 1.2000 %
||T1||/||T2|| : 8.5328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689515 |
| 3 2 | 1 1 | 7 | | 0.689515 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042401 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.032357 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.032357 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7277 %
Double Excitation Contribution (+/-): 0.1819 % / 2.0904 %
||T1||/||T2|| : 6.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.688165 |
| 3 2 | 1 1 | 7 | | -0.688165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.063692 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.052023 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.035433 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035433 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4232 %
Double Excitation Contribution (+/-): 8.0043 % / 88.5725 %
||T1||/||T2|| : 0.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.127748 |
| 3 2 | 1 1 | 7 | | -0.127748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.293185 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.264047 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.293185 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.789801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.037004
Printed all double excitations greater than 0.196547
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= 0.382708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363401 9.888646
2 0.383204 10.427509
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= 0.383204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363401 9.888655
2 0.383204 10.427511
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.674467467994077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6744 %
Double Excitation Contribution (+/-): 0.1541 % / 1.1714 %
||T1||/||T2|| : 8.6278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689609 |
| 3 2 | 1 1 | 7 | | 0.689609 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.041614 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031666 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031666 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.041614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7842 %
Double Excitation Contribution (+/-): 0.1804 % / 2.0355 %
||T1||/||T2|| : 6.6430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.688355 |
| 3 2 | 1 1 | 7 | | -0.688355 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.062252 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.051184 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.034861 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.034861 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.051184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029771
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363416 9.889049
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.694255564668737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6762 %
Double Excitation Contribution (+/-): 0.1540 % / 1.1698 %
||T1||/||T2|| : 8.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689615 |
| 3 2 | 1 1 | 7 | | 0.689615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.041574 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031630 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031630 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.041574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023012
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7505385464
Total MP2 energy: -113.0381930684
Total CC2 energy: -113.0448576520
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4144447 | 11.27761 | 90960.093 | 97.17 |
| ^1A1 | 2 | 0.5469909 | 14.88438 | 120050.620 | 95.40 |
| ^1A1 | 3 | 0.6134109 | 16.69176 | 134628.124 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3368041 | 9.16491 | 73919.949 | 99.24 |
| ^3A1 | 2 | 0.3716264 | 10.11247 | 81562.575 | 99.13 |
| ^3A1 | 3 | 0.5552790 | 15.10991 | 121869.660 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3365610 | 9.15829 | 73866.593 | 96.45 |
| ^1B1 | 2 | 0.5376813 | 14.63105 | 118007.407 | 93.40 |
| ^1B1 | 3 | 0.7030091 | 19.12985 | 154292.671 | 96.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2470823 | 6.72345 | 54228.303 | 99.34 |
| ^3B1 | 2 | 0.4725933 | 12.85992 | 103722.229 | 98.25 |
| ^3B1 | 3 | 0.6737119 | 18.33263 | 147862.660 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3365610 | 9.15829 | 73866.593 | 96.45 |
| ^1B2 | 2 | 0.5376813 | 14.63105 | 118007.407 | 93.40 |
| ^1B2 | 3 | 0.7030091 | 19.12985 | 154292.671 | 96.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2470823 | 6.72345 | 54228.303 | 99.34 |
| ^3B2 | 2 | 0.4725933 | 12.85992 | 103722.229 | 98.25 |
| ^3B2 | 3 | 0.6737119 | 18.33263 | 147862.660 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4022318 | 10.94528 | 88279.667 | 96.77 |
| ^1A2 | 2 | 0.4144438 | 11.27759 | 90959.900 | 96.10 |
| ^1A2 | 3 | 0.9041491 | 24.60315 | 198437.797 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3716244 | 10.11241 | 81562.122 | 99.13 |
| ^3A2 | 2 | 0.3994913 | 10.87071 | 87678.208 | 98.90 |
| ^3A2 | 3 | 0.8988328 | 24.45848 | 197270.990 | 98.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6304129679
2 ^1A1 -112.4978667733
3 ^1A1 -112.4314467767
1 ^3A1 -112.7080535773
2 ^3A1 -112.6732312128
3 ^3A1 -112.4895786166
1 ^1B1 -112.7082966854
2 ^1B1 -112.5071763363
3 ^1B1 -112.3418485110
1 ^3B1 -112.7977753194
2 ^3B1 -112.5722643993
3 ^3B1 -112.3711457950
1 ^1B2 -112.7082966854
2 ^1B2 -112.5071763363
3 ^1B2 -112.3418485110
1 ^3B2 -112.7977753194
2 ^3B2 -112.5722643993
3 ^3B2 -112.3711457950
1 ^1A2 -112.6426258904
2 ^1A2 -112.6304138513
3 ^1A2 -112.1407085134
1 ^3A2 -112.6732332766
2 ^3A2 -112.6453663392
3 ^3A2 -112.1460248768
Total SCF energy: -112.7505385464
Total RSTAR energy: -113.0448576520
Total CCSD energy: -113.0459644182
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3967850 | 10.79707 | 87084.235 | 94.88 |
| ^1A1 | 2 | 0.5547434 | 15.09534 | 121752.110 | 94.14 |
| ^1A1 | 3 | 0.6147537 | 16.72830 | 134922.830 | 93.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3244349 | 8.82832 | 71205.229 | 99.10 |
| ^3A1 | 2 | 0.3609809 | 9.82279 | 79226.149 | 98.88 |
| ^3A1 | 3 | 0.5538115 | 15.06998 | 121547.570 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3339402 | 9.08697 | 73291.399 | 94.58 |
| ^1B1 | 2 | 0.5309325 | 14.44741 | 116526.214 | 86.81 |
| ^1B1 | 3 | 0.6943524 | 18.89429 | 152392.733 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2459720 | 6.69324 | 53984.622 | 99.04 |
| ^3B1 | 2 | 0.4729234 | 12.86890 | 103794.686 | 97.99 |
| ^3B1 | 3 | 0.6543367 | 17.80541 | 143610.307 | 56.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3339402 | 9.08697 | 73291.399 | 94.58 |
| ^1B2 | 2 | 0.5309325 | 14.44741 | 116526.214 | 86.81 |
| ^1B2 | 3 | 0.6943524 | 18.89429 | 152392.733 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2459720 | 6.69324 | 53984.622 | 99.04 |
| ^3B2 | 2 | 0.4729234 | 12.86890 | 103794.686 | 97.99 |
| ^3B2 | 3 | 0.6543367 | 17.80541 | 143610.307 | 56.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3918196 | 10.66195 | 85994.470 | 95.19 |
| ^1A2 | 2 | 0.3967849 | 10.79707 | 87084.210 | 92.63 |
| ^1A2 | 3 | 0.7478979 | 20.35134 | 164144.622 | 1.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3609820 | 9.82282 | 79226.399 | 98.88 |
| ^3A2 | 2 | 0.3830489 | 10.42329 | 84069.506 | 98.17 |
| ^3A2 | 3 | 0.7038245 | 19.15204 | 154471.632 | 2.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6491794433
2 ^1A1 -112.4912209821
3 ^1A1 -112.4312107659
1 ^3A1 -112.7215295189
2 ^3A1 -112.6849835200
3 ^3A1 -112.4921529359
1 ^1B1 -112.7120242319
2 ^1B1 -112.5150319168
3 ^1B1 -112.3516120308
1 ^3B1 -112.7999923813
2 ^3B1 -112.5730410280
3 ^3B1 -112.3916277092
1 ^1B2 -112.7120242319
2 ^1B2 -112.5150319168
3 ^1B2 -112.3516120308
1 ^3B2 -112.7999923813
2 ^3B2 -112.5730410280
3 ^3B2 -112.3916277092
1 ^1A2 -112.6541447806
2 ^1A2 -112.6491795602
3 ^1A2 -112.2980664839
1 ^3A2 -112.6849823786
2 ^3A2 -112.6629155596
3 ^3A2 -112.3421398713
Total SCF energy: -112.7505385464
Total RSTAR energy: -113.0459644182
Total CC3 energy: -113.0576714443
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3967551 | 10.79626 | 87077.689 | 94.03 |
| ^1A1 | 2 | 0.5491249 | 14.94245 | 120518.978 | 92.54 |
| ^1A1 | 3 | 0.6067204 | 16.50970 | 133159.741 | 91.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3282083 | 8.93100 | 72033.402 | 98.95 |
| ^3A1 | 2 | 0.3634136 | 9.88899 | 79760.065 | 98.68 |
| ^3A1 | 3 | 0.5461567 | 14.86168 | 119867.540 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3307396 | 8.99988 | 72588.954 | 93.49 |
| ^1B1 | 2 | 0.5224013 | 14.21526 | 114653.825 | 79.41 |
| ^1B1 | 3 | 0.6841322 | 18.61618 | 150149.658 | 29.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2433787 | 6.62267 | 53415.451 | 98.84 |
| ^3B1 | 2 | 0.4722090 | 12.84946 | 103637.889 | 96.84 |
| ^3B1 | 3 | 0.5969645 | 16.24423 | 131018.570 | 8.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3307396 | 8.99988 | 72588.954 | 93.49 |
| ^1B2 | 2 | 0.5224013 | 14.21526 | 114653.825 | 79.41 |
| ^1B2 | 3 | 0.6841322 | 18.61618 | 150149.658 | 29.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2433787 | 6.62267 | 53415.451 | 98.84 |
| ^3B2 | 2 | 0.4722090 | 12.84946 | 103637.889 | 96.84 |
| ^3B2 | 3 | 0.5969645 | 16.24423 | 131018.570 | 8.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3924728 | 10.67973 | 86137.833 | 94.23 |
| ^1A2 | 2 | 0.3967532 | 10.79620 | 87077.256 | 91.30 |
| ^1A2 | 3 | 0.6691773 | 18.20924 | 146867.432 | 1.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3634159 | 9.88905 | 79760.565 | 98.68 |
| ^3A2 | 2 | 0.3832040 | 10.42751 | 84103.551 | 97.78 |
| ^3A2 | 3 | 0.6221793 | 16.93036 | 136552.564 | 3.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6609162963
2 ^1A1 -112.5085465726
3 ^1A1 -112.4509510147
1 ^3A1 -112.7294631118
2 ^3A1 -112.6942578428
3 ^3A1 -112.5115147398
1 ^1B1 -112.7269318290
2 ^1B1 -112.5352701751
3 ^1B1 -112.3735392603
1 ^3B1 -112.8142927383
2 ^3B1 -112.5854624740
3 ^3B1 -112.4607069092
1 ^1B2 -112.7269318290
2 ^1B2 -112.5352701751
3 ^1B2 -112.3735392603
1 ^3B2 -112.8142927383
2 ^3B2 -112.5854624740
3 ^3B2 -112.4607069092
1 ^1A2 -112.6651985958
2 ^1A2 -112.6609182708
3 ^1A2 -112.3884941781
1 ^3A2 -112.6942555647
2 ^3A2 -112.6744674680
3 ^3A2 -112.4354921772
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 896.538 133.250
Date and time (Linux) : Wed Oct 9 14:42:11 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 57 seconds
Total wall time used in DALTON: 2 minutes 13 seconds
Date and time (Linux) : Wed Oct 9 14:42:11 2019
Host name : nazare065.cluster
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