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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:39:14 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.21071248 Isotope 1
5 : 0.00000000 0.00000000 -2.08928752 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0892875224
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2107124776
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 21.255647 0.000000 1.000000 0.000000
IC 21.255647 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 23776.22 MHz ( 0.793089 cm-1)
@ Nuclear repulsion energy : 13.636363636364 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.44997469 1.14372150 3.81504427
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: 0.10 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383225 -7.696234 -1.637940 -0.790072 -0.437012
-0.240617
Huckel EWMO eigenvalues for symmetry : 2
-0.743116 -0.296784
Huckel EWMO eigenvalues for symmetry : 3
-0.743116 -0.296784
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:39:14 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.931546632 1.25D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.990181
@ MULPOP B 0.63; F -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.000379670 6.68D-01 -6.88D-02 5 1 1 0
Virial theorem: -V/T = 2.012833
@ MULPOP B 0.42; F -0.42;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.018264596 1.08D-01 -1.79D-02 5 1 1 0
Virial theorem: -V/T = 2.004069
@ MULPOP B 0.48; F -0.48;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.020440042 4.74D-02 -2.18D-03 5 1 1 0
Virial theorem: -V/T = 2.003831
@ MULPOP B 0.49; F -0.49;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.021060297 1.83D-02 -6.20D-04 5 1 1 0
Virial theorem: -V/T = 2.003863
@ MULPOP B 0.49; F -0.49;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.021168887 2.50D-03 -1.09D-04 5 1 1 0
Virial theorem: -V/T = 2.003856
@ MULPOP B 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 7 -124.021170391 3.22D-04 -1.50D-06 5 1 1 0
Virial theorem: -V/T = 2.003847
@ MULPOP B 0.48; F -0.48;
-----------------------------------------------------------------------------
@ 8 -124.021170410 4.25D-05 -1.82D-08 5 1 1 0
Virial theorem: -V/T = 2.003847
@ MULPOP B 0.48; F -0.48;
-----------------------------------------------------------------------------
@ 9 -124.021170410 5.78D-06 -2.06D-10 5 1 1 0
Virial theorem: -V/T = 2.003846
@ MULPOP B 0.48; F -0.48;
-----------------------------------------------------------------------------
@ 10 -124.021170410 1.43D-06 -3.89D-12 5 1 1 0
Virial theorem: -V/T = 2.003846
@ MULPOP B 0.48; F -0.48;
-----------------------------------------------------------------------------
@ 11 -124.021170410 4.80D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.021170409772 4.80D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.25307006 -7.81197279 -1.49508720 -0.66274713 -0.45745749
0.16368729 0.40739989 0.46756689 0.85333739 1.04594614
1.60990207 1.63257699 2.27086917 4.04444151 4.22112804
8.09956308
2 B1 -0.58241925 0.03629761 0.44267314 0.89248050 1.59777558
4.08192679
3 B2 -0.58241925 0.03629761 0.44267314 0.89248050 1.59777558
4.08192679
4 A2 0.85333739 4.04444151
E(LUMO) : 0.03629761 au (symmetry 2)
- E(HOMO) : -0.45745749 au (symmetry 1)
------------------------------------------
gap : 0.49375509 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.037 0.010
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.021170409772
@ Nuclear repulsion: 13.636363636364
@ Electronic energy: -137.657534046136
@ Final gradient norm: 0.000000480326
Date and time (Linux) : Wed Oct 9 15:39:14 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0000 0.9997 -0.0044 -0.0182 -0.0126 0.0063 -0.6057
2 B :s -0.0001 -0.0003 0.0749 -0.6918 -0.8238 0.3364 -2.6333
3 B :s 0.0005 0.0030 -0.0163 0.1917 -0.0149 0.0669 3.5847
4 B :pz 0.0004 0.0035 0.0637 -0.1683 0.4350 0.6058 0.5259
5 B :pz 0.0002 -0.0022 -0.0158 0.0909 -0.0766 0.5587 -0.4593
6 B :dxx -0.0001 -0.0010 -0.0043 0.0014 -0.0048 0.0199 -0.1698
7 B :dyy -0.0001 -0.0010 -0.0043 0.0014 -0.0048 0.0199 -0.1698
8 B :dzz 0.0002 -0.0003 0.0085 -0.0175 0.0251 -0.0193 -0.1959
9 F :s 1.0004 0.0001 -0.0069 0.0039 -0.0019 0.0209 0.0004
10 F :s 0.0030 0.0007 0.9499 0.1728 0.0200 -0.1817 -0.0670
11 F :s -0.0015 -0.0011 0.0229 0.0334 0.0192 -0.4150 -0.1283
12 F :pz -0.0009 -0.0007 -0.0347 0.7023 -0.4731 0.3667 -0.0116
13 F :pz 0.0010 0.0012 -0.0028 0.0237 -0.0386 0.1394 0.0203
16 F :dzz -0.0006 -0.0000 0.0008 -0.0085 0.0021 0.0109 -0.0015
Orbital 8 9 10 11 12 13 14
1 B :s -0.2233 -0.0000 -0.0274 -0.0349 -0.1817 0.0719 0.0000
2 B :s -1.0613 -0.0000 0.1515 -1.7040 -1.8459 0.2285 0.0000
3 B :s 1.2917 0.0000 0.4037 -0.5330 0.2532 -0.6878 -0.0000
4 B :pz -1.5704 -0.0000 0.3362 0.4678 -0.2641 -0.6058 0.0000
5 B :pz 1.8189 0.0000 0.1351 -0.2883 0.3043 -0.3011 -0.0000
6 B :dxx -0.0561 -0.4999 -0.3929 0.6453 0.3605 0.1036 0.0131
7 B :dyy -0.0561 0.4999 -0.3929 0.6453 0.3605 0.1036 -0.0131
8 B :dzz 0.0090 -0.0000 0.6262 0.7270 0.5587 -0.4195 -0.0000
9 F :s 0.0368 0.0000 -0.0362 -0.0949 0.1231 -0.6752 0.0000
10 F :s 0.0784 0.0000 -0.4136 -0.4845 0.4877 -2.7269 0.0000
11 F :s -0.4937 -0.0000 -0.1736 0.4934 -0.8034 4.1875 -0.0000
12 F :pz -0.3385 -0.0000 0.0201 -0.7153 1.0848 0.4569 0.0000
13 F :pz 0.1038 0.0000 0.5850 1.2212 -1.1699 -1.1308 -0.0000
14 F :dxx 0.0181 -0.0045 -0.0119 -0.0303 0.0366 -0.1170 -0.5001
15 F :dyy 0.0181 0.0045 -0.0119 -0.0303 0.0366 -0.1170 0.5001
16 F :dzz 0.0013 -0.0000 -0.0021 -0.0103 0.0266 -0.1936 -0.0000
Orbital 15
1 B :s -0.0205
2 B :s 0.0137
3 B :s 0.1336
4 B :pz -0.3770
5 B :pz 0.1020
6 B :dxx -0.0174
7 B :dyy -0.0174
8 B :dzz -0.2689
9 F :s -0.1289
10 F :s -0.5315
11 F :s 0.7804
12 F :pz 0.1230
13 F :pz -0.4007
14 F :dxx -0.2920
15 F :dyy -0.2920
16 F :dzz 0.5888
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1062 -0.7406 1.6555 -0.0684 -0.0075 0.0382
2 B :px -0.0176 -0.3053 -1.8094 0.1026 -0.2174 0.0142
3 B :dxz -0.0341 0.0086 0.0316 0.9927 -0.3456 0.1378
4 F :px -0.9309 0.2113 0.0156 -0.3325 -1.3320 0.0525
5 F :px -0.0470 0.0659 0.0666 0.1175 1.7622 -0.0973
6 F :dxz 0.0089 0.0042 -0.0051 -0.0266 0.0258 1.0044
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1062 -0.7406 1.6555 -0.0684 -0.0075 0.0382
2 B :py -0.0176 -0.3053 -1.8094 0.1026 -0.2174 0.0142
3 B :dyz -0.0341 0.0086 0.0316 0.9927 -0.3456 0.1378
4 F :py -0.9309 0.2113 0.0156 -0.3325 -1.3320 0.0525
5 F :py -0.0470 0.0659 0.0666 0.1175 1.7622 -0.0973
6 F :dyz 0.0089 0.0042 -0.0051 -0.0266 0.0258 1.0044
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9998 -0.0262
2 F :dxy -0.0090 1.0001
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:39:14 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2531
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8120
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.2831434938679536
Iter. 1: Coupled cluster CC2 energy : -124.2822845453198397
Iter. 2: Coupled cluster CC2 energy : -124.2897128519943237
Iter. 3: Coupled cluster CC2 energy : -124.2946994520466433
Iter. 4: Coupled cluster CC2 energy : -124.2961136973339649
Iter. 5: Coupled cluster CC2 energy : -124.2963641870815508
Iter. 6: Coupled cluster CC2 energy : -124.2963981162963023
Iter. 7: Coupled cluster CC2 energy : -124.2964693000131007
Iter. 8: Coupled cluster CC2 energy : -124.2964635109415497
Iter. 9: Coupled cluster CC2 energy : -124.2964613844361139
Iter. 10: Coupled cluster CC2 energy : -124.2964628477611484
Iter. 11: Coupled cluster CC2 energy : -124.2964623161425521
Iter. 12: Coupled cluster CC2 energy : -124.2964623729108951
Iter. 13: Coupled cluster CC2 energy : -124.2964623160477942
Iter. 14: Coupled cluster CC2 energy : -124.2964622524072951
Iter. 15: Coupled cluster CC2 energy : -124.2964622363638085
Iter. 16: Coupled cluster CC2 energy : -124.2964622190862372
Iter. 17: Coupled cluster CC2 energy : -124.2964622192673829
CC2 energy converged to within 0.10D-07 is -124.296462219267
Final 2-norm of the CC vector function: 1.94909170D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0211704098
Total MP2 energy: -124.2831434939
Total CC2 energy: -124.2964622193
+--------------------------------------------+
! 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 0.2124049562 5.7798328716
2 0.2134471588 5.8081926459
3 0.3623018862 9.8587358254
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.084057263054902
@@ 1 2 -124.083015060493111
@@ 1 3 -123.934160333066799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7658 %
Double Excitation Contribution : 9.2342 %
||T1||/||T2|| : 3.1352
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 | | -0.666017 |
| 3 3 | 1 1 | 39 | | 0.666017 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.068438 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.082511 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.068438 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.082511 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.122232 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.122232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6413 %
Double Excitation Contribution : 12.3587 %
||T1||/||T2|| : 2.6630
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 | | 0.638952 |
| 3 3 | 1 1 | 39 | | 0.638952 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.078574 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.078574 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.118585 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.199814 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.118585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.187234
Printed all double excitations greater than 0.070310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5482 %
Double Excitation Contribution : 5.4518 %
||T1||/||T2|| : 4.1645
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 | | 0.928315 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.073230 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.083057 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.083057 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.062633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046698
--------------------------
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 0.2054523409 5.5906425858
2 0.2110902249 5.7440572136
3 0.2475528174 6.7362548258
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.091009878339349
@@ 1 2 -124.085371994334110
@@ 1 3 -124.048909401894889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4367 %
Double Excitation Contribution (+/-): 2.0230 % / 1.5402 %
||T1||/||T2|| : 5.2023
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 | | 0.684988 |
| 3 3 | 1 1 | 39 | | 0.684988 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.044590 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.040289 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.044590 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.040289 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.094694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1573 %
Double Excitation Contribution (+/-): 1.1140 % / 2.7287 %
||T1||/||T2|| : 5.0024
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 | | 0.685475 |
| 3 3 | 1 1 | 39 | | -0.685475 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043895 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.042235 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.043895 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.042235 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.105460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1697 %
Double Excitation Contribution (+/-): 0.2470 % / 0.5833 %
||T1||/||T2|| : 10.9287
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 | | 0.955625 |
| 1 1 | 3 3 | 25 | | -0.248790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.019516 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.025086 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.029499 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.025086 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.029499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018224
*******************************************************************************
--------------------------
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 0.1972517990 5.3674944892
2 0.3332238705 9.0674827694
3 0.3744353851 10.1889051262
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.099210420249932
@@ 2 2 -123.963238348720125
@@ 2 3 -123.922026834152234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0127 %
Double Excitation Contribution : 5.9873 %
||T1||/||T2|| : 3.9626
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 | | -0.274249 |
| 2 1 | 1 3 | 11 | | 0.914047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062101 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.091549 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.081457 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.092754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193920
Printed all double excitations greater than 0.048938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7350 %
Double Excitation Contribution : 8.2650 %
||T1||/||T2|| : 3.3315
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 | | 0.926107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 3 3 | 13 24 | 657 | 0.077332 |
| 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.058255 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.138599 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.115687 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.103463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191557
Printed all double excitations greater than 0.057498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7278 %
Double Excitation Contribution : 7.2722 %
||T1||/||T2|| : 3.5709
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 | | -0.195814 |
| 2 1 | 1 2 | 6 | | 0.880474 |
| 2 1 | 1 3 | 11 | | 0.307396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.056147 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063976 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.067732 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.094057 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.072989 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.095171 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.079395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053934
*******************************************************************************
--------------------------
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 0.1076885938 2.9303557009
2 0.2992767800 8.1437354468
3 0.3176767905 8.6444252018
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.188773625469835
@@ 2 2 -123.997185439228275
@@ 2 3 -123.978785428733730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3876 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4660 %
||T1||/||T2|| : 12.7395
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 | | 0.962148 |
| 2 1 | 2 3 | 12 | | -0.224768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.017730 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.018930 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023440 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.018574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2272 %
Double Excitation Contribution (+/-): 0.7167 % / 2.0561 %
||T1||/||T2|| : 5.9215
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 | | -0.374376 |
| 2 1 | 1 2 | 6 | | 0.881702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.041653 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.044124 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.045289 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.037648 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.046490 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034243 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3662 %
Double Excitation Contribution (+/-): 0.6357 % / 1.9981 %
||T1||/||T2|| : 6.0801
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 | | 0.908805 |
| 2 1 | 1 2 | 6 | | 0.326708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 3 3 | 13 24 | (-) 657 | -0.034525 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.063773 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.048858 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.055443 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.042038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032458
*******************************************************************************
--------------------------
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 0.1972517990 5.3674944892
2 0.3332238705 9.0674827694
3 0.3744353851 10.1889051262
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.099210420249932
@@ 3 2 -123.963238348720125
@@ 3 3 -123.922026834152234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0127 %
Double Excitation Contribution : 5.9873 %
||T1||/||T2|| : 3.9626
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 | | -0.274249 |
| 3 1 | 1 3 | 11 | | 0.914047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062101 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.091549 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.092754 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.081457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193920
Printed all double excitations greater than 0.048938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7350 %
Double Excitation Contribution : 8.2650 %
||T1||/||T2|| : 3.3315
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 | | 0.926107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 27 | 743 | 0.077332 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.115687 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.138599 |
| 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.058255 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.103463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191557
Printed all double excitations greater than 0.057498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7278 %
Double Excitation Contribution : 7.2722 %
||T1||/||T2|| : 3.5709
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 | | -0.195814 |
| 3 1 | 1 2 | 6 | | 0.880474 |
| 3 1 | 1 3 | 11 | | 0.307396 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.056147 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063976 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.072989 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.094057 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.079395 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.067732 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.095171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053934
*******************************************************************************
--------------------------
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 0.1076885938 2.9303557009
2 0.2992767800 8.1437354468
3 0.3176767905 8.6444252018
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.188773625469835
@@ 3 2 -123.997185439228275
@@ 3 3 -123.978785428733730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3876 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4660 %
||T1||/||T2|| : 12.7395
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 | | 0.962148 |
| 3 1 | 2 3 | 12 | | -0.224768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.017730 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018574 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.023440 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.018930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2272 %
Double Excitation Contribution (+/-): 0.7167 % / 2.0561 %
||T1||/||T2|| : 5.9215
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 | | -0.374376 |
| 3 1 | 1 2 | 6 | | 0.881702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.041653 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.046490 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.037648 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039474 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.045289 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.034243 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.044124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3662 %
Double Excitation Contribution (+/-): 0.6357 % / 1.9981 %
||T1||/||T2|| : 6.0801
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 | | 0.908805 |
| 3 1 | 1 2 | 6 | | 0.326708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 27 | (-) 743 | -0.034525 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.055443 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.063773 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.042038 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.048858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032458
*******************************************************************************
--------------------------
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.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2124054863 5.7798472961
2 0.2146126828 5.8399081689
3 0.6193178905 16.8524970658
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.084056732964882
@@ 4 2 -124.081849536435328
@@ 4 3 -123.677144328793503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0707 %
Double Excitation Contribution : 11.9293 %
||T1||/||T2|| : 2.7171
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 | | 0.656055 |
| 3 2 | 1 1 | 7 | | 0.656055 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124796 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.081279 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.116027 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.116027 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.081279 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.187692
Printed all double excitations greater than 0.069078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9310 %
Double Excitation Contribution : 11.0690 %
||T1||/||T2|| : 2.8345
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 | | -0.659241 |
| 3 2 | 1 1 | 7 | | 0.659241 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.111583 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | -0.067803 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.081763 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.111583 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.111583 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | 0.067803 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.081763 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.111583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.188606
Printed all double excitations greater than 0.066540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7879 %
Double Excitation Contribution : 12.2121 %
||T1||/||T2|| : 2.6812
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 | | 0.653521 |
| 3 2 | 2 1 | 8 | | 0.653521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | -0.085176 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.112331 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | 1097 | 0.070251 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.121345 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | 1312 | 0.070251 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.112331 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | -0.085176 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.121345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.187390
Printed all double excitations greater than 0.069892
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2110891995 5.7440293108
2 0.2137532327 5.8165213398
3 0.6207299935 16.8909223442
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.085373019742903
@@ 4 2 -124.082708986614691
@@ 4 3 -123.675732225751091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1572 %
Double Excitation Contribution (+/-): 1.1140 % / 2.7288 %
||T1||/||T2|| : 5.0023
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 | | 0.685474 |
| 3 2 | 1 1 | 7 | | 0.685474 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.055033 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.043898 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.042238 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.050435 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.050435 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.043898 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.042238 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.055033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8623 %
Double Excitation Contribution (+/-): 1.1309 % / 3.0068 %
||T1||/||T2|| : 4.8133
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 | | -0.684539 |
| 3 2 | 1 1 | 7 | | 0.684539 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.062460 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.043992 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.042403 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053279 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.053279 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.043992 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.042403 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.062460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2767 %
Double Excitation Contribution (+/-): 1.5416 % / 3.1818 %
||T1||/||T2|| : 4.4913
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 | | 0.681284 |
| 3 2 | 2 1 | 8 | | 0.681284 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | 0.044470 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.057117 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.046887 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.061819 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.046887 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.057117 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | 0.044470 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.061819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195220
Printed all double excitations greater than 0.043466
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.2964622192673829
Iter. 1: Coupled cluster CCSD energy : -124.2867490571849345
Iter. 2: Coupled cluster CCSD energy : -124.2951579268010676
Iter. 3: Coupled cluster CCSD energy : -124.3013079582617166
Iter. 4: Coupled cluster CCSD energy : -124.3008563163518261
Iter. 5: Coupled cluster CCSD energy : -124.3009205391565501
Iter. 6: Coupled cluster CCSD energy : -124.3006797621598594
Iter. 7: Coupled cluster CCSD energy : -124.3006181063606448
Iter. 8: Coupled cluster CCSD energy : -124.3006235625649651
Iter. 9: Coupled cluster CCSD energy : -124.3006274395285828
Iter. 10: Coupled cluster CCSD energy : -124.3006264382894130
Iter. 11: Coupled cluster CCSD energy : -124.3006275694982747
Iter. 12: Coupled cluster CCSD energy : -124.3006274301929466
Iter. 13: Coupled cluster CCSD energy : -124.3006274253858550
CCSD energy converged to within 0.10D-07 is -124.300627425386
Final 2-norm of the CC vector function: 2.49961090D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0211704098
Total RSTAR energy: -124.2964622193
Total CCSD energy: -124.3006274254
+--------------------------------------------+
! 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 0.2447791641 6.6607798805
2 0.2669519647 7.2641324758
3 0.3783498228 10.2954223944
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.055848261299644
@@ 1 2 -124.033675460733832
@@ 1 3 -123.922277602569707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3647 %
Double Excitation Contribution : 7.6353 %
||T1||/||T2|| : 3.4781
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 | | -0.672795 |
| 3 3 | 1 1 | 39 | | 0.672795 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.094446 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.094446 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.069546 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.069546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192213
Printed all double excitations greater than 0.055264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5070 %
Double Excitation Contribution : 7.4930 %
||T1||/||T2|| : 3.5137
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 | | -0.355637 |
| 2 2 | 1 1 | 34 | | 0.610833 |
| 3 3 | 1 1 | 39 | | 0.610833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.077543 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.073170 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.073170 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.061761 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.094496 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.061761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.192361
Printed all double excitations greater than 0.054747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4413 %
Double Excitation Contribution : 8.5587 %
||T1||/||T2|| : 3.2686
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 | | 0.839428 |
| 2 2 | 1 1 | 34 | | 0.288383 |
| 3 3 | 1 1 | 39 | | 0.288383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.078368 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.069245 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.069467 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.081958 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.061531 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.069467 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.081958 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.061531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191250
Printed all double excitations greater than 0.058510
--------------------------
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 0.2313919748 6.2964959307
2 0.2402824833 6.5384189733
3 0.2500880866 6.8052430119
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.069235450537633
@@ 1 2 -124.060344942037801
@@ 1 3 -124.050539338744173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3871 %
Double Excitation Contribution (+/-): 1.1322 % / 1.4807 %
||T1||/||T2|| : 6.1051
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 | | 0.677159 |
| 3 3 | 1 1 | 39 | | 0.677159 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.048372 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.047445 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.048372 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.047445 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197370
Printed all double excitations greater than 0.032329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2278 %
Double Excitation Contribution (+/-): 0.8209 % / 1.9513 %
||T1||/||T2|| : 5.9222
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 | | 0.689953 |
| 3 3 | 1 1 | 39 | | -0.689953 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.047445 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.050093 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.047445 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.050093 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.056156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8754 %
Double Excitation Contribution (+/-): 0.2049 % / 0.9197 %
||T1||/||T2|| : 9.3767
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 | | 0.937960 |
| 1 1 | 3 3 | 25 | | -0.251513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.026076 |
| 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | -0.021647 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.030395 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.030395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021209
*******************************************************************************
--------------------------
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 0.2021133731 5.4997846495
2 0.3319897537 9.0339007416
3 0.3746866080 10.1957412479
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.098514052281445
@@ 2 2 -123.968637671690331
@@ 2 3 -123.925940817411785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1270 %
Double Excitation Contribution : 6.8730 %
||T1||/||T2|| : 3.6810
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 | | -0.248180 |
| 2 1 | 1 3 | 11 | | 0.915011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123400 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060141 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.053069 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.060247 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055899 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.071530 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.060141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193005
Printed all double excitations greater than 0.052433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9443 %
Double Excitation Contribution : 9.0557 %
||T1||/||T2|| : 3.1690
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 | | 0.916242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.095163 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.072437 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.157595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3354 %
Double Excitation Contribution : 13.6646 %
||T1||/||T2|| : 2.5136
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 | | -0.203265 |
| 2 1 | 1 2 | 6 | | 0.859010 |
| 2 1 | 1 3 | 11 | | 0.252803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099108 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.237354 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094496 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.107861 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.074242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.185834
Printed all double excitations greater than 0.073931
*******************************************************************************
--------------------------
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 0.1168459546 3.1795401647
2 0.3031599225 8.2494011281
3 0.3176353966 8.6432988157
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.183781470761218
@@ 2 2 -123.997467502889791
@@ 2 3 -123.982992028780643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2518 %
Double Excitation Contribution (+/-): 0.1067 % / 0.6415 %
||T1||/||T2|| : 11.5177
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 | | 0.961565 |
| 2 1 | 2 3 | 12 | | -0.225448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.019473 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.027308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0731 %
Double Excitation Contribution (+/-): 0.4084 % / 2.5186 %
||T1||/||T2|| : 5.7590
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 | | -0.523697 |
| 2 1 | 1 2 | 6 | | 0.799128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.057627 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.077853 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.035508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3637 %
Double Excitation Contribution (+/-): 0.3512 % / 2.2851 %
||T1||/||T2|| : 6.0772
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 | | 0.838642 |
| 2 1 | 1 2 | 6 | | 0.468601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.047076 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.032520 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.042555 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.034544 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.032683 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.056107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032473
*******************************************************************************
--------------------------
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 0.2021133731 5.4997846495
2 0.3319897537 9.0339007416
3 0.3746866080 10.1957412479
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.098514052281445
@@ 3 2 -123.968637671690331
@@ 3 3 -123.925940817411785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1270 %
Double Excitation Contribution : 6.8730 %
||T1||/||T2|| : 3.6810
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 | | -0.248180 |
| 3 1 | 1 3 | 11 | | 0.915011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123400 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055899 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060141 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.053069 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.060247 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.071530 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.060141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193005
Printed all double excitations greater than 0.052433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9443 %
Double Excitation Contribution : 9.0557 %
||T1||/||T2|| : 3.1690
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 | | 0.916242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.072437 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.095163 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.157595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3354 %
Double Excitation Contribution : 13.6646 %
||T1||/||T2|| : 2.5136
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 | | -0.203265 |
| 3 1 | 1 2 | 6 | | 0.859010 |
| 3 1 | 1 3 | 11 | | 0.252803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099108 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.237354 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094496 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.074242 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.107861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.185834
Printed all double excitations greater than 0.073931
*******************************************************************************
--------------------------
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 0.1168459546 3.1795401647
2 0.3031599225 8.2494011281
3 0.3176353966 8.6432988157
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.183781470761218
@@ 3 2 -123.997467502889791
@@ 3 3 -123.982992028780643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2518 %
Double Excitation Contribution (+/-): 0.1067 % / 0.6415 %
||T1||/||T2|| : 11.5177
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 | | 0.961565 |
| 3 1 | 2 3 | 12 | | -0.225448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.019473 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.027308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0731 %
Double Excitation Contribution (+/-): 0.4084 % / 2.5186 %
||T1||/||T2|| : 5.7590
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 | | -0.523697 |
| 3 1 | 1 2 | 6 | | 0.799128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.057627 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.077853 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.035508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3637 %
Double Excitation Contribution (+/-): 0.3512 % / 2.2851 %
||T1||/||T2|| : 6.0772
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 | | 0.838642 |
| 3 1 | 1 2 | 6 | | 0.468601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.047076 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.032520 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.034544 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.042555 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.032683 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.056107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032473
*******************************************************************************
--------------------------
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 0.2447763822 6.6607041827
2 0.2467600175 6.7146816441
3 0.4235040047 11.5241301863
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.055851043144074
@@ 4 2 -124.053867407878073
@@ 4 3 -123.877123420688406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3054 %
Double Excitation Contribution : 8.6946 %
||T1||/||T2|| : 3.2406
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 | | 0.668927 |
| 3 2 | 1 1 | 7 | | 0.668927 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072539 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.093906 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.065751 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065751 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.093906 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.072539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191108
Printed all double excitations greater than 0.058973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3309 %
Double Excitation Contribution : 7.6691 %
||T1||/||T2|| : 3.4698
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 | | -0.672665 |
| 3 2 | 1 1 | 7 | | 0.672665 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.062891 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.095271 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.062891 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.062891 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.095271 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192178
Printed all double excitations greater than 0.055386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3138 %
Double Excitation Contribution : 95.6862 %
||T1||/||T2|| : 0.2123
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 | | 0.064574 |
| 3 2 | 1 1 | 7 | | 0.064574 |
| 4 1 | 1 3 | 5 | | 0.184761 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.896878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.041539
Printed all double excitations greater than 0.195639
*******************************************************************************
--------------------------
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 0.2402790477 6.5383254842
2 0.2440351196 6.6405334007
3 0.3871725521 10.5355010713
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.060348377700493
@@ 4 2 -124.056592305765591
@@ 4 3 -123.913454873264939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2278 %
Double Excitation Contribution (+/-): 0.8209 % / 1.9513 %
||T1||/||T2|| : 5.9222
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 | | 0.689951 |
| 3 2 | 1 1 | 7 | | 0.689951 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.047443 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.050096 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.047443 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.050096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8853 %
Double Excitation Contribution (+/-): 0.8226 % / 2.2921 %
||T1||/||T2|| : 5.5773
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 | | -0.689015 |
| 3 2 | 1 1 | 7 | | 0.689015 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.035841 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.047307 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.049914 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.047307 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.049914 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6057 %
Double Excitation Contribution (+/-): 5.2615 % / 90.1328 %
||T1||/||T2|| : 0.2197
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 | | -0.150623 |
| 3 2 | 1 1 | 7 | | 0.150623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.213515 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.878814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.042922
Printed all double excitations greater than 0.195340
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3006274253858550
Iter. 1: Coupled cluster CC3 energy : -124.3120416098898176
Iter. 2: Coupled cluster CC3 energy : -124.3109568933973748
Iter. 3: Coupled cluster CC3 energy : -124.3124368472191037
Iter. 4: Coupled cluster CC3 energy : -124.3129861264965257
Iter. 5: Coupled cluster CC3 energy : -124.3130616871323326
Iter. 6: Coupled cluster CC3 energy : -124.3130087042347327
Iter. 7: Coupled cluster CC3 energy : -124.3130136584834418
Iter. 8: Coupled cluster CC3 energy : -124.3130143289616569
Iter. 9: Coupled cluster CC3 energy : -124.3130148158957127
Iter. 10: Coupled cluster CC3 energy : -124.3130149481652893
Iter. 11: Coupled cluster CC3 energy : -124.3130150040027218
Iter. 12: Coupled cluster CC3 energy : -124.3130150026836418
CC3 energy converged to within 0.10D-07 is -124.313015002684
Final 2-norm of the CC vector function: 6.90586958D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0211704098
Total RSTAR energy: -124.3006274254
Total CC3 energy: -124.3130150027
+--------------------------------------------+
! 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= 0.378350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2232582567 6.0751662023
2 0.2284436351 6.2162675248
3 0.3678368002 10.0093484970
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.089756745941457
@@ 1 2 -124.084571367591067
@@ 1 3 -123.945178202476626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1718 %
Double Excitation Contribution : 15.8282 %
||T1||/||T2|| : 2.3060
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 | | -0.640243 |
| 3 3 | 1 1 | 39 | | 0.640243 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.148861 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.148861 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.143117 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.143117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.183490
Printed all double excitations greater than 0.079569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1830 %
Double Excitation Contribution : 21.8170 %
||T1||/||T2|| : 1.8930
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 | | -0.303254 |
| 2 2 | 1 1 | 34 | | 0.567464 |
| 3 3 | 1 1 | 39 | | 0.567464 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.132327 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.132327 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.144243 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.273558 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.144243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.176842
Printed all double excitations greater than 0.093417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4121 %
Double Excitation Contribution : 13.5879 %
||T1||/||T2|| : 2.5218
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 | | 0.879173 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.088719 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.090312 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.090312 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.099762 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.125787 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.076882 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.125787 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.076882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.185916
Printed all double excitations greater than 0.073723
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= 0.367837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223492 6.081536
2 0.228948 6.229993
3 0.367931 10.011909
Converged root to diff. -0.000094 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.945084117941235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2592 %
Double Excitation Contribution : 15.7408 %
||T1||/||T2|| : 2.3136
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 | | -0.640589 |
| 3 3 | 1 1 | 39 | | 0.640589 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.148426 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.148426 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.142383 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.142383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.183586
Printed all double excitations greater than 0.079349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4069 %
Double Excitation Contribution : 21.5931 %
||T1||/||T2|| : 1.9055
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 | | -0.303673 |
| 2 2 | 1 1 | 34 | | 0.568316 |
| 3 3 | 1 1 | 39 | | 0.568316 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.131755 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.131755 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.143328 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.271327 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.143328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.177095
Printed all double excitations greater than 0.092937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4706 %
Double Excitation Contribution : 13.5294 %
||T1||/||T2|| : 2.5281
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 | | 0.878969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.088385 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.089958 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.089958 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.099087 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.125372 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.076736 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.125372 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.076736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9217
Printed all single excitations greater than 0.185979
Printed all double excitations greater than 0.073565
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= 0.228948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226298 6.157895
2 0.234626 6.384501
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= 0.234626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226198 6.155170
2 0.234428 6.379101
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= 0.234428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226200 6.155211
2 0.234433 6.379258
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.078581583179641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2466 %
Double Excitation Contribution : 14.7534 %
||T1||/||T2|| : 2.4038
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 | | -0.644534 |
| 3 3 | 1 1 | 39 | | 0.644534 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.143218 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.143218 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.134263 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.134263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.184658
Printed all double excitations greater than 0.076820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7768 %
Double Excitation Contribution : 19.2232 %
||T1||/||T2|| : 2.0499
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 | | -0.308380 |
| 2 2 | 1 1 | 34 | | 0.577173 |
| 3 3 | 1 1 | 39 | | 0.577173 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.125269 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.125269 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.133175 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.246946 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.133175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.179752
Printed all double excitations greater than 0.087688
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226343 6.159093
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226341 6.159064
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.086673550129817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2986 %
Double Excitation Contribution : 14.7014 %
||T1||/||T2|| : 2.4088
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 | | -0.644735 |
| 3 3 | 1 1 | 39 | | 0.644735 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.142988 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.142988 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.133794 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.133794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.184715
Printed all double excitations greater than 0.076685
--------------------------
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= 0.250088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2194750056 5.9722187008
2 0.2252211956 6.1285804845
3 0.2477044352 6.7403805556
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.093539997123614
@@ 1 2 -124.087793807127042
@@ 1 3 -124.065310567524818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9173 %
Double Excitation Contribution (+/-): 3.4094 % / 2.6733 %
||T1||/||T2|| : 3.9294
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 | | 0.673413 |
| 3 3 | 1 1 | 39 | | 0.673413 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.074313 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.073834 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.074313 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.073834 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.119317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193822
Printed all double excitations greater than 0.049326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5898 %
Double Excitation Contribution (+/-): 1.7770 % / 4.6332 %
||T1||/||T2|| : 3.8210
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 | | 0.675181 |
| 3 3 | 1 1 | 39 | | -0.675181 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.072792 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.076713 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.072792 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.076713 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.128758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193484
Printed all double excitations greater than 0.050637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2890 %
Double Excitation Contribution (+/-): 0.3534 % / 1.3576 %
||T1||/||T2|| : 7.5793
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 | | 0.948382 |
| 1 1 | 3 3 | 25 | | -0.247193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.029672 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.032017 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.043072 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.032017 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.043072 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027462 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026161
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= 0.247704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219513 5.973254
2 0.225264 6.129743
3 0.247710 6.740522
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.065305369999706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9252 %
Double Excitation Contribution (+/-): 3.4038 % / 2.6710 %
||T1||/||T2|| : 3.9321
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 | | 0.673436 |
| 3 3 | 1 1 | 39 | | 0.673436 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.074274 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.073795 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.074274 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.073795 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.119174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193830
Printed all double excitations greater than 0.049294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5980 %
Double Excitation Contribution (+/-): 1.7749 % / 4.6271 %
||T1||/||T2|| : 3.8236
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 | | 0.675212 |
| 3 3 | 1 1 | 39 | | -0.675212 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.072748 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.076676 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.072748 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.076676 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.128612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193492
Printed all double excitations greater than 0.050604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2890 %
Double Excitation Contribution (+/-): 0.3534 % / 1.3576 %
||T1||/||T2|| : 7.5793
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 | | 0.948379 |
| 1 1 | 3 3 | 25 | | -0.247192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.029672 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.032016 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.043072 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.032016 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.043072 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027462 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026161
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= 0.225264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219759 5.979950
2 0.225575 6.138203
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= 0.225575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219762 5.980034
2 0.225578 6.138282
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.087437285308454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0043 %
Double Excitation Contribution (+/-): 3.3434 % / 2.6523 %
||T1||/||T2|| : 3.9596
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 | | 0.673736 |
| 3 3 | 1 1 | 39 | | 0.673736 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.073863 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.073405 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.073863 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.073405 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.117519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193912
Printed all double excitations greater than 0.048972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6793 %
Double Excitation Contribution (+/-): 1.7559 % / 4.5648 %
||T1||/||T2|| : 3.8498
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 | | 0.675531 |
| 3 3 | 1 1 | 39 | | -0.675531 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.072315 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.076276 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.072315 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.076276 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.127063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193576
Printed all double excitations greater than 0.050282
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219825 5.981743
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.093189995306929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0235 %
Double Excitation Contribution (+/-): 3.3295 % / 2.6470 %
||T1||/||T2|| : 3.9664
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 | | 0.673803 |
| 3 3 | 1 1 | 39 | | 0.673803 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.073764 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.073296 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.073764 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.073296 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.117144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193931
Printed all double excitations greater than 0.048894
*******************************************************************************
--------------------------
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= 0.374687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1989781357 5.4144704989
2 0.3236572868 8.8071627847
3 0.3531034740 9.6084342979
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.114036867021653
@@ 2 2 -123.989357715839276
@@ 2 3 -123.959911528647652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8526 %
Double Excitation Contribution : 10.1474 %
||T1||/||T2|| : 2.9757
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 | | -0.248744 |
| 2 1 | 1 3 | 11 | | 0.897743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.147464 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.087584 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.070016 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.095649 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.079910 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.189581
Printed all double excitations greater than 0.063710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5994 %
Double Excitation Contribution : 19.4006 %
||T1||/||T2|| : 2.0383
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 | | 0.830716 |
| 1 2 | 3 1 | 18 | | -0.179843 |
| 2 1 | 1 2 | 6 | | 0.276854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.102826 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.150133 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.129730 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.169938 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.210198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.179554
Printed all double excitations greater than 0.088092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5794 %
Double Excitation Contribution : 28.4206 %
||T1||/||T2|| : 1.5870
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 | | -0.317167 |
| 2 1 | 1 2 | 6 | | 0.728750 |
| 2 1 | 1 3 | 11 | | 0.250799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.131974 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.259655 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.236379 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.199852 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.140947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.169209
Printed all double excitations greater than 0.106622
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= 0.353103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199104 5.417886
2 0.323896 8.813656
3 0.353601 9.621962
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= 0.353601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199100 5.417788
2 0.323889 8.813478
3 0.353589 9.621647
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.959425978588754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9247 %
Double Excitation Contribution : 10.0753 %
||T1||/||T2|| : 2.9875
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 | | -0.248540 |
| 2 1 | 1 3 | 11 | | 0.898192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.147062 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086754 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069872 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.094942 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.079728 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.067921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.189657
Printed all double excitations greater than 0.063483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8439 %
Double Excitation Contribution : 19.1561 %
||T1||/||T2|| : 2.0543
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 | | 0.833090 |
| 1 2 | 3 1 | 18 | | -0.180303 |
| 2 1 | 1 2 | 6 | | 0.273918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.101669 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.149398 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.128824 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.167070 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.209658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.179826
Printed all double excitations greater than 0.087535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8820 %
Double Excitation Contribution : 28.1180 %
||T1||/||T2|| : 1.5989
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 | | -0.314386 |
| 2 1 | 1 2 | 6 | | 0.731868 |
| 2 1 | 1 3 | 11 | | 0.251367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.131774 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.260605 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.234247 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.197048 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.139577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.169566
Printed all double excitations greater than 0.106053
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= 0.323889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199269 5.422381
2 0.324203 8.822018
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= 0.324203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199267 5.422321
2 0.324199 8.821912
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.988815676156918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0186 %
Double Excitation Contribution : 9.9814 %
||T1||/||T2|| : 3.0031
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 | | -0.248207 |
| 2 1 | 1 3 | 11 | | 0.898796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.146537 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085697 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069683 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.094027 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.079504 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1550 %
Double Excitation Contribution : 18.8450 %
||T1||/||T2|| : 2.0752
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 | | 0.836132 |
| 1 2 | 3 1 | 18 | | -0.180854 |
| 2 1 | 1 2 | 6 | | 0.270053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.100258 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.148419 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.127643 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.163361 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.209019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.180172
Printed all double excitations greater than 0.086822
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199912 5.439885
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199908 5.439784
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.113106607469248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3610 %
Double Excitation Contribution : 9.6390 %
||T1||/||T2|| : 3.0618
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 | | -0.247166 |
| 2 1 | 1 3 | 11 | | 0.900946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.144530 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.081729 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062662 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.068950 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.090537 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.078664 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.063431 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.062662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190117
Printed all double excitations greater than 0.062093
*******************************************************************************
--------------------------
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= 0.317635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1184111842 3.2221322278
2 0.2900308649 7.8921412980
3 0.3127080254 8.5092182253
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.194603818491146
@@ 2 2 -124.022984137767793
@@ 2 3 -124.000306977259740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8462 %
Double Excitation Contribution (+/-): 0.1918 % / 0.9620 %
||T1||/||T2|| : 9.2560
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 | | 0.960782 |
| 2 1 | 2 3 | 12 | | -0.219132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.022042 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022502 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028063 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021964 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.030995 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.031434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8973 %
Double Excitation Contribution (+/-): 1.8133 % / 7.2894 %
||T1||/||T2|| : 3.1600
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 | | -0.240563 |
| 2 1 | 1 2 | 6 | | 0.891208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.096175 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112512 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.108135 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.128606 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.092428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.190680
Printed all double excitations greater than 0.060341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5929 %
Double Excitation Contribution (+/-): 0.9281 % / 4.4790 %
||T1||/||T2|| : 4.1826
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 | | 0.925452 |
| 1 2 | 3 1 | 18 | | -0.204671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.078583 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.063427 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.071901 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.047100 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.090406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046506
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= 0.312708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118419 3.222358
2 0.290135 7.894963
3 0.312742 8.510129
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.000273495025510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8477 %
Double Excitation Contribution (+/-): 0.1914 % / 0.9609 %
||T1||/||T2|| : 9.2618
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 | | 0.960785 |
| 2 1 | 2 3 | 12 | | -0.219138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.022026 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022463 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028014 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021978 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.030979 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.031400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9474 %
Double Excitation Contribution (+/-): 1.7986 % / 7.2540 %
||T1||/||T2|| : 3.1696
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 | | -0.241626 |
| 2 1 | 1 2 | 6 | | 0.891211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.096009 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112456 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.107513 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.127958 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.092018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.190733
Printed all double excitations greater than 0.060175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6047 %
Double Excitation Contribution (+/-): 0.9248 % / 4.4706 %
||T1||/||T2|| : 4.1874
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 | | 0.925208 |
| 1 2 | 3 1 | 18 | | -0.204579 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.078421 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.063256 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.071733 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.047011 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.090309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046456
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= 0.290135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118460 3.223470
2 0.290557 7.906448
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= 0.290557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118460 3.223472
2 0.290557 7.906451
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.022458274092088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8553 %
Double Excitation Contribution (+/-): 0.1896 % / 0.9551 %
||T1||/||T2|| : 9.2932
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 | | 0.960790 |
| 2 1 | 2 3 | 12 | | -0.219230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.021940 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022256 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027794 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021994 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.030922 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.031172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1793 %
Double Excitation Contribution (+/-): 1.7248 % / 7.0960 %
||T1||/||T2|| : 3.2151
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 | | -0.246257 |
| 2 1 | 1 2 | 6 | | 0.891321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.095577 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112629 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.104342 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.124778 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.089603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059399
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118738 3.231012
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118738 3.231014
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.194277434110447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9058 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9160 %
||T1||/||T2|| : 9.5076
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 | | 0.960852 |
| 2 1 | 2 3 | 12 | | -0.219729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.021404 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026444 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.022098 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.030482 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.029472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020920
*******************************************************************************
--------------------------
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= 0.374687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1989781357 5.4144704989
2 0.3236572868 8.8071627847
3 0.3531034740 9.6084342979
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.114036867021667
@@ 3 2 -123.989357715839276
@@ 3 3 -123.959911528647652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8526 %
Double Excitation Contribution : 10.1474 %
||T1||/||T2|| : 2.9757
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 | | -0.248744 |
| 3 1 | 1 3 | 11 | | 0.897743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.147464 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.095649 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.070016 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.087584 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.079910 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.068674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.189581
Printed all double excitations greater than 0.063710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5994 %
Double Excitation Contribution : 19.4006 %
||T1||/||T2|| : 2.0383
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 | | 0.830716 |
| 1 3 | 3 1 | 20 | | -0.179843 |
| 3 1 | 1 2 | 6 | | 0.276854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.102826 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.129730 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.150133 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.169938 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.210198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.179554
Printed all double excitations greater than 0.088092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5794 %
Double Excitation Contribution : 28.4206 %
||T1||/||T2|| : 1.5870
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 | | -0.317167 |
| 3 1 | 1 2 | 6 | | 0.728750 |
| 3 1 | 1 3 | 11 | | 0.250799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.131974 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.259655 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.199852 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.236379 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.140947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.169209
Printed all double excitations greater than 0.106622
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= 0.353103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199104 5.417886
2 0.323896 8.813656
3 0.353601 9.621962
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= 0.353601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199100 5.417788
2 0.323889 8.813478
3 0.353589 9.621647
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.959425978588754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9247 %
Double Excitation Contribution : 10.0753 %
||T1||/||T2|| : 2.9875
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 | | -0.248540 |
| 3 1 | 1 3 | 11 | | 0.898192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.147062 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.094942 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069872 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.086754 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.079728 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.067921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.189657
Printed all double excitations greater than 0.063483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8439 %
Double Excitation Contribution : 19.1561 %
||T1||/||T2|| : 2.0543
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 | | 0.833090 |
| 1 3 | 3 1 | 20 | | -0.180303 |
| 3 1 | 1 2 | 6 | | 0.273918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.101669 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.128824 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.149398 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.167070 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.209658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.179826
Printed all double excitations greater than 0.087535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8820 %
Double Excitation Contribution : 28.1180 %
||T1||/||T2|| : 1.5989
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 | | -0.314386 |
| 3 1 | 1 2 | 6 | | 0.731868 |
| 3 1 | 1 3 | 11 | | 0.251367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.131774 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.260605 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.197048 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.234247 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.139577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.169566
Printed all double excitations greater than 0.106053
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= 0.323889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199269 5.422381
2 0.324203 8.822018
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= 0.324203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199267 5.422321
2 0.324199 8.821912
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.988815676156918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0186 %
Double Excitation Contribution : 9.9814 %
||T1||/||T2|| : 3.0031
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 | | -0.248207 |
| 3 1 | 1 3 | 11 | | 0.898796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.146537 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.094027 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069683 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.085697 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.079504 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1550 %
Double Excitation Contribution : 18.8450 %
||T1||/||T2|| : 2.0752
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 | | 0.836132 |
| 1 3 | 3 1 | 20 | | -0.180854 |
| 3 1 | 1 2 | 6 | | 0.270053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.100258 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.127643 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.148419 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.163361 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.209019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.180172
Printed all double excitations greater than 0.086822
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199912 5.439885
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199908 5.439784
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.113106607469248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3610 %
Double Excitation Contribution : 9.6390 %
||T1||/||T2|| : 3.0618
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 | | -0.247166 |
| 3 1 | 1 3 | 11 | | 0.900946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.144530 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.090537 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062662 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.068950 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.081729 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.078664 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.063431 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.062662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190117
Printed all double excitations greater than 0.062093
*******************************************************************************
--------------------------
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= 0.317635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1184111842 3.2221322278
2 0.2900308649 7.8921412980
3 0.3127080254 8.5092182253
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.194603818491146
@@ 3 2 -124.022984137767793
@@ 3 3 -124.000306977259740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8462 %
Double Excitation Contribution (+/-): 0.1918 % / 0.9620 %
||T1||/||T2|| : 9.2560
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 | | 0.960782 |
| 3 1 | 2 3 | 12 | | -0.219132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.022042 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021964 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.028063 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.030995 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.031434 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8973 %
Double Excitation Contribution (+/-): 1.8133 % / 7.2894 %
||T1||/||T2|| : 3.1600
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 | | -0.240563 |
| 3 1 | 1 2 | 6 | | 0.891208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.096175 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112512 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.128606 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.108135 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.092428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.190680
Printed all double excitations greater than 0.060341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5929 %
Double Excitation Contribution (+/-): 0.9281 % / 4.4790 %
||T1||/||T2|| : 4.1826
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 | | 0.925452 |
| 1 3 | 3 1 | 20 | | -0.204671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.071901 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.078583 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.047100 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.090406 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.063427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046506
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= 0.312708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118419 3.222358
2 0.290135 7.894963
3 0.312742 8.510129
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.000273495025510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8477 %
Double Excitation Contribution (+/-): 0.1914 % / 0.9609 %
||T1||/||T2|| : 9.2618
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 | | 0.960785 |
| 3 1 | 2 3 | 12 | | -0.219138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.022026 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021978 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.028014 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.030979 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.031400 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9474 %
Double Excitation Contribution (+/-): 1.7986 % / 7.2540 %
||T1||/||T2|| : 3.1696
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 | | -0.241626 |
| 3 1 | 1 2 | 6 | | 0.891211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.096009 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112456 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.127958 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.107513 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.092018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.190733
Printed all double excitations greater than 0.060175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6047 %
Double Excitation Contribution (+/-): 0.9248 % / 4.4706 %
||T1||/||T2|| : 4.1874
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 | | 0.925208 |
| 1 3 | 3 1 | 20 | | -0.204579 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.071733 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.078421 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.047011 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.090309 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.063256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046456
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= 0.290135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118460 3.223470
2 0.290557 7.906448
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= 0.290557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118460 3.223472
2 0.290557 7.906451
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.022458274092088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8553 %
Double Excitation Contribution (+/-): 0.1896 % / 0.9551 %
||T1||/||T2|| : 9.2932
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 | | 0.960790 |
| 3 1 | 2 3 | 12 | | -0.219230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.021940 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021994 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027794 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.030922 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.031172 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1793 %
Double Excitation Contribution (+/-): 1.7248 % / 7.0960 %
||T1||/||T2|| : 3.2151
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 | | -0.246257 |
| 3 1 | 1 2 | 6 | | 0.891321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.095577 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112629 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.124778 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.104342 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.089603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.190976
Printed all double excitations greater than 0.059399
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118738 3.231012
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118738 3.231014
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.194277434110447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9058 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9160 %
||T1||/||T2|| : 9.5076
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 | | 0.960852 |
| 3 1 | 2 3 | 12 | | -0.219729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.021404 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.022098 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.026444 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.030482 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.029472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020920
*******************************************************************************
--------------------------
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= 0.423504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2221743670 6.0456720608
2 0.2255557581 6.1376843943
3 0.3731155566 10.1529907648
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.090840635729322
@@ 4 2 -124.087459244586583
@@ 4 3 -123.939899446105528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1215 %
Double Excitation Contribution : 19.8785 %
||T1||/||T2|| : 2.0076
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 | | 0.624571 |
| 3 2 | 1 1 | 7 | | 0.624571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.145331 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.147554 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.141037 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.141037 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.147554 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.145331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.179021
Printed all double excitations greater than 0.089171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1293 %
Double Excitation Contribution : 18.8707 %
||T1||/||T2|| : 2.0735
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 | | -0.628516 |
| 3 2 | 1 1 | 7 | | 0.628516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.140249 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.148302 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.140249 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.140249 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.148302 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.140249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.180144
Printed all double excitations greater than 0.086881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0261 %
Double Excitation Contribution : 96.9739 %
||T1||/||T2|| : 0.1766
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 | | 0.055042 |
| 3 2 | 1 1 | 7 | | 0.055042 |
| 4 1 | 1 3 | 5 | | 0.154672 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.931370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.034791
Printed all double excitations greater than 0.196951
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= 0.373116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223376 6.078379
2 0.226667 6.167919
3 0.374675 10.195418
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= 0.374675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223337 6.077310
2 0.226628 6.166855
3 0.374628 10.194138
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.938387314863306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7024 %
Double Excitation Contribution : 19.2976 %
||T1||/||T2|| : 2.0450
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 | | 0.626915 |
| 3 2 | 1 1 | 7 | | 0.626915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.142086 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.145555 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.137618 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.137618 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.145555 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.142086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.179669
Printed all double excitations greater than 0.087858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7200 %
Double Excitation Contribution : 18.2800 %
||T1||/||T2|| : 2.1143
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 | | -0.630884 |
| 3 2 | 1 1 | 7 | | 0.630884 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.136648 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.146411 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.136648 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.136648 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.146411 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.136648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.180798
Printed all double excitations greater than 0.085510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0617 %
Double Excitation Contribution : 96.9383 %
||T1||/||T2|| : 0.1777
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 | | 0.055556 |
| 3 2 | 1 1 | 7 | | 0.055556 |
| 4 1 | 1 3 | 5 | | 0.155508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.931294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.034996
Printed all double excitations greater than 0.196914
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= 0.226628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226343 6.159097
2 0.229418 6.242787
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= 0.229418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226293 6.157736
2 0.229373 6.241552
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.083642197378268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1325 %
Double Excitation Contribution : 17.8675 %
||T1||/||T2|| : 2.1440
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 | | 0.632657 |
| 3 2 | 1 1 | 7 | | 0.632657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.133911 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.140382 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.129053 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.129053 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.140382 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.133911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.181254
Printed all double excitations greater than 0.084540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1706 %
Double Excitation Contribution : 16.8294 %
||T1||/||T2|| : 2.2231
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 | | -0.636668 |
| 3 2 | 1 1 | 7 | | 0.636668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.127668 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.141406 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.127668 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.127668 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.141406 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.127668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.182396
Printed all double excitations greater than 0.082047
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226344 6.159135
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.086670956350801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1587 %
Double Excitation Contribution : 17.8413 %
||T1||/||T2|| : 2.1459
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 | | 0.632759 |
| 3 2 | 1 1 | 7 | | 0.632759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.133749 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.140310 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.128884 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.128884 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.140310 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.133749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.181283
Printed all double excitations greater than 0.084478
*******************************************************************************
--------------------------
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= 0.387173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229355588 6.0663851440
2 0.2242772823 6.1028952987
3 0.3189050070 8.6778466716
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.090079443904784
@@ 4 2 -124.088737720368258
@@ 4 3 -123.994109995697755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9995 %
Double Excitation Contribution (+/-): 1.9107 % / 5.0898 %
||T1||/||T2|| : 3.6448
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 | | 0.672852 |
| 3 2 | 1 1 | 7 | | 0.672852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.072119 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.075721 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.079604 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.067434 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.067434 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.075721 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.079604 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.072119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192872
Printed all double excitations greater than 0.052917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4341 %
Double Excitation Contribution (+/-): 1.9700 % / 5.5959 %
||T1||/||T2|| : 3.4953
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 | | -0.670943 |
| 3 2 | 1 1 | 7 | | 0.670943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.075741 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.076505 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.079983 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.068698 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.068698 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.076505 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.079983 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.075741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192285
Printed all double excitations greater than 0.055013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2633 %
Double Excitation Contribution (+/-): 11.4369 % / 84.2998 %
||T1||/||T2|| : 0.2110
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 | | -0.144183 |
| 3 2 | 1 1 | 7 | | 0.144183 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.319634 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.851206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.041296
Printed all double excitations greater than 0.195690
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= 0.318905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224140 6.099148
2 0.225646 6.140153
3 0.321595 8.751054
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= 0.321595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224079 6.097492
2 0.225584 6.138441
3 0.321494 8.748283
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= 0.321494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224078 6.097465
2 0.225583 6.138416
3 0.321497 8.748388
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.991517636009178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3038 %
Double Excitation Contribution (+/-): 1.8418 % / 4.8543 %
||T1||/||T2|| : 3.7328
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 | | 0.674052 |
| 3 2 | 1 1 | 7 | | 0.674052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.069434 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.074211 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.078169 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.064566 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.064566 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.074211 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.078169 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7530 %
Double Excitation Contribution (+/-): 1.8958 % / 5.3512 %
||T1||/||T2|| : 3.5775
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 | | -0.672208 |
| 3 2 | 1 1 | 7 | | 0.672208 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.073262 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.074919 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.078494 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.065928 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.065928 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.074919 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.078494 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.073262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192617
Printed all double excitations greater than 0.053841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3159 %
Double Excitation Contribution (+/-): 11.2343 % / 84.4498 %
||T1||/||T2|| : 0.2124
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 | | -0.145111 |
| 3 2 | 1 1 | 7 | | 0.145111 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.316727 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.852949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.041549
Printed all double excitations greater than 0.195637
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= 0.225583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225580 6.138358
2 0.227286 6.184774
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= 0.227286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225542 6.137314
2 0.227255 6.183936
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.085759513883218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6722 %
Double Excitation Contribution (+/-): 1.7571 % / 4.5707 %
||T1||/||T2|| : 3.8475
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 | | 0.675507 |
| 3 2 | 1 1 | 7 | | 0.675507 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.066133 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.072334 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.076326 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.061063 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061063 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.072334 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.076326 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.066133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193569
Printed all double excitations greater than 0.050310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1405 %
Double Excitation Contribution (+/-): 1.8048 % / 5.0547 %
||T1||/||T2|| : 3.6849
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 | | -0.673745 |
| 3 2 | 1 1 | 7 | | 0.673745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.070187 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.072949 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.076527 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.062545 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.062545 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.072949 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.076527 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.070187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193019
Printed all double excitations greater than 0.052381
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225582 6.138390
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.087433300508124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6778 %
Double Excitation Contribution (+/-): 1.7558 % / 4.5664 %
||T1||/||T2|| : 3.8493
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 | | 0.675527 |
| 3 2 | 1 1 | 7 | | 0.675527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.066088 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.072310 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.076292 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.061025 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061025 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.072310 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.076292 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.066088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193575
Printed all double excitations greater than 0.050288
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0211704098
Total MP2 energy: -124.2831434939
Total CC2 energy: -124.2964622193
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2124050 | 5.77983 | 46617.499 | 90.77 |
| ^1A1 | 2 | 0.2134472 | 5.80819 | 46846.236 | 87.64 |
| ^1A1 | 3 | 0.3623019 | 9.85874 | 79516.072 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2054523 | 5.59064 | 45091.576 | 96.44 |
| ^3A1 | 2 | 0.2110902 | 5.74406 | 46328.949 | 96.16 |
| ^3A1 | 3 | 0.2475528 | 6.73625 | 54331.563 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1972518 | 5.36749 | 43291.765 | 94.01 |
| ^1B1 | 2 | 0.3332239 | 9.06748 | 73134.185 | 91.73 |
| ^1B1 | 3 | 0.3744354 | 10.18891 | 82179.067 | 92.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1076886 | 2.93036 | 23634.914 | 99.39 |
| ^3B1 | 2 | 0.2992768 | 8.14374 | 65683.660 | 97.23 |
| ^3B1 | 3 | 0.3176768 | 8.64443 | 69721.996 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1972518 | 5.36749 | 43291.765 | 94.01 |
| ^1B2 | 2 | 0.3332239 | 9.06748 | 73134.185 | 91.73 |
| ^1B2 | 3 | 0.3744354 | 10.18891 | 82179.067 | 92.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1076886 | 2.93036 | 23634.914 | 99.39 |
| ^3B2 | 2 | 0.2992768 | 8.14374 | 65683.660 | 97.23 |
| ^3B2 | 3 | 0.3176768 | 8.64443 | 69721.996 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2124055 | 5.77985 | 46617.615 | 88.07 |
| ^1A2 | 2 | 0.2146127 | 5.83991 | 47102.039 | 88.93 |
| ^1A2 | 3 | 0.6193179 | 16.85250 | 135924.564 | 87.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2110892 | 5.74403 | 46328.724 | 96.16 |
| ^3A2 | 2 | 0.2137532 | 5.81652 | 46913.412 | 95.86 |
| ^3A2 | 3 | 0.6207300 | 16.89092 | 136234.485 | 95.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0840572631
2 ^1A1 -124.0830150605
3 ^1A1 -123.9341603331
1 ^3A1 -124.0910098783
2 ^3A1 -124.0853719943
3 ^3A1 -124.0489094019
1 ^1B1 -124.0992104202
2 ^1B1 -123.9632383487
3 ^1B1 -123.9220268342
1 ^3B1 -124.1887736255
2 ^3B1 -123.9971854392
3 ^3B1 -123.9787854287
1 ^1B2 -124.0992104202
2 ^1B2 -123.9632383487
3 ^1B2 -123.9220268342
1 ^3B2 -124.1887736255
2 ^3B2 -123.9971854392
3 ^3B2 -123.9787854287
1 ^1A2 -124.0840567330
2 ^1A2 -124.0818495364
3 ^1A2 -123.6771443288
1 ^3A2 -124.0853730197
2 ^3A2 -124.0827089866
3 ^3A2 -123.6757322258
Total SCF energy: -124.0211704098
Total RSTAR energy: -124.2964622193
Total CCSD energy: -124.3006274254
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2447792 | 6.66078 | 53722.816 | 92.36 |
| ^1A1 | 2 | 0.2669520 | 7.26413 | 58589.183 | 92.51 |
| ^1A1 | 3 | 0.3783498 | 10.29542 | 83038.187 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2313920 | 6.29650 | 50784.668 | 97.39 |
| ^3A1 | 2 | 0.2402825 | 6.53842 | 52735.909 | 97.23 |
| ^3A1 | 3 | 0.2500881 | 6.80524 | 54887.990 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2021134 | 5.49978 | 44358.758 | 93.13 |
| ^1B1 | 2 | 0.3319898 | 9.03390 | 72863.328 | 90.94 |
| ^1B1 | 3 | 0.3746866 | 10.19574 | 82234.204 | 86.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1168460 | 3.17954 | 25644.723 | 99.25 |
| ^3B1 | 2 | 0.3031599 | 8.24940 | 66535.912 | 97.07 |
| ^3B1 | 3 | 0.3176354 | 8.64330 | 69712.911 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2021134 | 5.49978 | 44358.758 | 93.13 |
| ^1B2 | 2 | 0.3319898 | 9.03390 | 72863.328 | 90.94 |
| ^1B2 | 3 | 0.3746866 | 10.19574 | 82234.204 | 86.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1168460 | 3.17954 | 25644.723 | 99.25 |
| ^3B2 | 2 | 0.3031599 | 8.24940 | 66535.912 | 97.07 |
| ^3B2 | 3 | 0.3176354 | 8.64330 | 69712.911 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2447764 | 6.66070 | 53722.206 | 91.31 |
| ^1A2 | 2 | 0.2467600 | 6.71468 | 54157.563 | 92.33 |
| ^1A2 | 3 | 0.4235040 | 11.52413 | 92948.384 | 4.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2402790 | 6.53833 | 52735.155 | 97.23 |
| ^3A2 | 2 | 0.2440351 | 6.64053 | 53559.517 | 96.89 |
| ^3A2 | 3 | 0.3871726 | 10.53550 | 84974.552 | 4.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0558482613
2 ^1A1 -124.0336754607
3 ^1A1 -123.9222776026
1 ^3A1 -124.0692354505
2 ^3A1 -124.0603449420
3 ^3A1 -124.0505393387
1 ^1B1 -124.0985140523
2 ^1B1 -123.9686376717
3 ^1B1 -123.9259408174
1 ^3B1 -124.1837814708
2 ^3B1 -123.9974675029
3 ^3B1 -123.9829920288
1 ^1B2 -124.0985140523
2 ^1B2 -123.9686376717
3 ^1B2 -123.9259408174
1 ^3B2 -124.1837814708
2 ^3B2 -123.9974675029
3 ^3B2 -123.9829920288
1 ^1A2 -124.0558510431
2 ^1A2 -124.0538674079
3 ^1A2 -123.8771234207
1 ^3A2 -124.0603483777
2 ^3A2 -124.0565923058
3 ^3A2 -123.9134548733
Total SCF energy: -124.0211704098
Total RSTAR energy: -124.3006274254
Total CC3 energy: -124.3130150027
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2263415 | 6.15906 | 49676.206 | 85.30 |
| ^1A1 | 2 | 0.2344334 | 6.37926 | 51452.188 | 80.78 |
| ^1A1 | 3 | 0.3679309 | 10.01191 | 80751.495 | 86.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2198250 | 5.98174 | 48246.012 | 94.02 |
| ^3A1 | 2 | 0.2255777 | 6.13828 | 49508.586 | 93.68 |
| ^3A1 | 3 | 0.2477096 | 6.74052 | 54365.980 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1999084 | 5.43978 | 43874.821 | 90.36 |
| ^1B1 | 2 | 0.3241993 | 8.82191 | 71153.527 | 81.15 |
| ^1B1 | 3 | 0.3535890 | 9.62165 | 77603.820 | 71.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1187376 | 3.23101 | 26059.884 | 98.91 |
| ^3B1 | 2 | 0.2905567 | 7.90645 | 63769.830 | 91.18 |
| ^3B1 | 3 | 0.3127415 | 8.51013 | 68638.826 | 94.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1999084 | 5.43978 | 43874.821 | 90.36 |
| ^1B2 | 2 | 0.3241993 | 8.82191 | 71153.527 | 81.15 |
| ^1B2 | 3 | 0.3535890 | 9.62165 | 77603.820 | 71.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1187376 | 3.23101 | 26059.884 | 98.91 |
| ^3B2 | 2 | 0.2905567 | 7.90645 | 63769.830 | 91.18 |
| ^3B2 | 3 | 0.3127415 | 8.51013 | 68638.826 | 94.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2263440 | 6.15913 | 49676.776 | 82.16 |
| ^1A2 | 2 | 0.2293728 | 6.24155 | 50341.511 | 83.17 |
| ^1A2 | 3 | 0.3746277 | 10.19414 | 82221.273 | 3.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2255817 | 6.13839 | 49509.460 | 93.68 |
| ^3A2 | 2 | 0.2272555 | 6.18394 | 49876.814 | 93.14 |
| ^3A2 | 3 | 0.3214974 | 8.74839 | 70560.515 | 4.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0866735501
2 ^1A1 -124.0785815832
3 ^1A1 -123.9450841179
1 ^3A1 -124.0931899953
2 ^3A1 -124.0874372853
3 ^3A1 -124.0653053700
1 ^1B1 -124.1131066075
2 ^1B1 -123.9888156762
3 ^1B1 -123.9594259786
1 ^3B1 -124.1942774341
2 ^3B1 -124.0224582741
3 ^3B1 -124.0002734950
1 ^1B2 -124.1131066075
2 ^1B2 -123.9888156762
3 ^1B2 -123.9594259786
1 ^3B2 -124.1942774341
2 ^3B2 -124.0224582741
3 ^3B2 -124.0002734950
1 ^1A2 -124.0866709564
2 ^1A2 -124.0836421974
3 ^1A2 -123.9383873149
1 ^3A2 -124.0874333005
2 ^3A2 -124.0857595139
3 ^3A2 -123.9915176360
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1046.282 165.235
Date and time (Linux) : Wed Oct 9 15:42:00 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 26 seconds
Total wall time used in DALTON: 2 minutes 45 seconds
Date and time (Linux) : Wed Oct 9 15:42:00 2019
Host name : nazare087.cluster
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