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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 15:39:50 2019
Host name : nazare076.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 3.500
*******************************************************************
*********** 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 1.28408899 Isotope 1
5 : 0.00000000 0.00000000 -2.21591101 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 -2.2159110086
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.910163 0.000000 1.000000 0.000000
IC 23.910163 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21136.58 MHz ( 0.705040 cm-1)
@ Nuclear repulsion energy : 12.857142857143 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 0.47724588 1.21303795 4.04625907
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.05 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
-26.383091 -7.695872 -1.624712 -0.784499 -0.445271
-0.251654
Huckel EWMO eigenvalues for symmetry : 2
-0.740164 -0.299736
Huckel EWMO eigenvalues for symmetry : 3
-0.740164 -0.299736
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:39:50 2019
Host name : nazare076.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 -123.906924432 1.29D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.988496
@ MULPOP B 0.68; F -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.972841104 7.46D-01 -6.59D-02 5 1 1 0
Virial theorem: -V/T = 2.013989
@ MULPOP B 0.45; F -0.45;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -123.993976063 1.14D-01 -2.11D-02 5 1 1 0
Virial theorem: -V/T = 2.004551
@ MULPOP B 0.52; F -0.52;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.996178707 4.67D-02 -2.20D-03 5 1 1 0
Virial theorem: -V/T = 2.003763
@ MULPOP B 0.53; F -0.53;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.996862632 1.86D-02 -6.84D-04 5 1 1 0
Virial theorem: -V/T = 2.003853
@ MULPOP B 0.53; F -0.53;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -123.996988677 2.88D-03 -1.26D-04 5 1 1 0
Virial theorem: -V/T = 2.003839
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 7 -123.996990489 3.88D-04 -1.81D-06 5 1 1 0
Virial theorem: -V/T = 2.003817
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 8 -123.996990513 7.92D-05 -2.40D-08 5 1 1 0
Virial theorem: -V/T = 2.003819
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 9 -123.996990514 7.20D-06 -4.74D-10 5 1 1 0
Virial theorem: -V/T = 2.003818
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 10 -123.996990514 1.09D-06 -6.93D-12 5 1 1 0
Virial theorem: -V/T = 2.003818
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 11 -123.996990514 3.04D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -123.996990513857 3.04D-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 -26.22605355 -7.82944959 -1.46277682 -0.63629195 -0.46204028
0.13626012 0.39955553 0.45332266 0.84474946 1.02181801
1.59532770 1.62985056 2.25410218 4.07091207 4.20972566
8.08655639
2 B1 -0.55530232 0.02436469 0.43543531 0.87362325 1.60405569
4.09225614
3 B2 -0.55530232 0.02436469 0.43543531 0.87362325 1.60405569
4.09225614
4 A2 0.84474946 4.07091207
E(LUMO) : 0.02436469 au (symmetry 3)
- E(HOMO) : -0.46204028 au (symmetry 1)
------------------------------------------
gap : 0.48640497 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.996990513857
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -136.854133370999
@ Final gradient norm: 0.000000303615
Date and time (Linux) : Wed Oct 9 15:39:50 2019
Host name : nazare076.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 -0.0001 0.9996 -0.0036 -0.0221 0.0146 0.0218 0.5914
2 B :s -0.0002 -0.0009 0.0596 -0.7900 0.7724 0.3912 2.5631
3 B :s 0.0005 0.0033 -0.0061 0.1810 -0.0089 -0.0589 -3.4988
4 B :pz 0.0003 0.0029 0.0522 -0.1206 -0.4250 0.6846 -0.6246
5 B :pz 0.0003 -0.0020 -0.0081 0.0671 0.0679 0.4345 0.5668
6 B :dxx -0.0001 -0.0009 -0.0038 0.0005 0.0046 0.0226 0.1640
7 B :dyy -0.0001 -0.0009 -0.0038 0.0005 0.0046 0.0226 0.1640
8 B :dzz 0.0002 -0.0005 0.0073 -0.0136 -0.0253 -0.0206 0.1940
9 F :s 1.0004 0.0001 -0.0074 0.0034 0.0023 0.0174 0.0004
10 F :s 0.0029 0.0004 0.9512 0.1559 0.0016 -0.1637 0.0680
11 F :s -0.0013 -0.0006 0.0295 0.0301 -0.0126 -0.3360 0.1022
12 F :pz -0.0008 -0.0006 -0.0264 0.6310 0.5581 0.3888 -0.0259
13 F :pz 0.0009 0.0009 -0.0038 0.0289 0.0477 0.1292 -0.0316
Orbital 8 9 10 11 12 13 14
1 B :s -0.2565 0.0000 -0.0586 -0.1588 -0.0554 0.1119 0.0000
2 B :s -1.1648 0.0000 -0.0193 -2.5037 0.2349 0.4225 0.0000
3 B :s 1.5027 -0.0000 0.4959 -0.1802 0.4578 -0.7676 -0.0000
4 B :pz -1.5065 0.0000 0.1412 0.0187 -0.4639 -0.4322 0.0000
5 B :pz 1.8224 -0.0000 0.2338 0.0492 0.3473 -0.3724 -0.0000
6 B :dxx -0.0567 -0.4999 -0.3834 0.7071 -0.2359 0.0992 0.0092
7 B :dyy -0.0567 0.4999 -0.3834 0.7071 -0.2359 0.0992 -0.0092
8 B :dzz -0.0379 0.0000 0.5945 0.8350 -0.2352 -0.4121 -0.0000
9 F :s 0.0342 0.0000 -0.0424 0.0242 0.1760 -0.6481 0.0000
10 F :s 0.0355 0.0000 -0.4178 0.0425 0.7951 -2.6374 0.0000
11 F :s -0.4933 -0.0000 -0.0439 -0.1667 -1.0260 3.9550 -0.0000
12 F :pz -0.2681 -0.0000 0.0893 0.3663 1.2345 0.5164 -0.0000
13 F :pz 0.1315 0.0000 0.4151 -0.1861 -1.6504 -1.1252 0.0000
14 F :dxx 0.0171 -0.0034 -0.0132 0.0048 0.0528 -0.1166 -0.5000
15 F :dyy 0.0171 0.0034 -0.0132 0.0048 0.0528 -0.1166 0.5000
16 F :dzz 0.0027 -0.0000 -0.0015 0.0186 0.0316 -0.1845 -0.0000
Orbital 15
2 B :s 0.1310
3 B :s 0.0734
4 B :pz -0.2609
5 B :pz 0.0550
6 B :dxx -0.0278
7 B :dyy -0.0278
8 B :dzz -0.2419
9 F :s -0.1032
10 F :s -0.4306
11 F :s 0.6006
12 F :pz 0.1149
13 F :pz -0.3229
14 F :dxx -0.2903
15 F :dyy -0.2903
16 F :dzz 0.5861
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.0918 -0.7576 1.6501 -0.0604 0.0200 0.0196
2 B :px -0.0261 -0.2828 -1.8125 0.0858 -0.2132 0.0215
3 B :dxz -0.0313 0.0109 0.0303 0.9862 -0.3145 0.1075
4 F :px -0.9312 0.1915 0.0309 -0.3081 -1.3374 0.0407
5 F :px -0.0528 0.0576 0.0627 0.1379 1.7346 -0.0693
6 F :dxz 0.0078 0.0037 -0.0032 -0.0243 0.0205 1.0025
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.0918 -0.7576 1.6501 -0.0604 0.0200 0.0196
2 B :py -0.0261 -0.2828 -1.8125 0.0858 -0.2132 0.0215
3 B :dyz -0.0313 0.0109 0.0303 0.9862 -0.3145 0.1075
4 F :py -0.9312 0.1915 0.0309 -0.3081 -1.3374 0.0407
5 F :py -0.0528 0.0576 0.0627 0.1379 1.7346 -0.0693
6 F :dyz 0.0078 0.0037 -0.0032 -0.0243 0.0205 1.0025
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9999 -0.0185
2 F :dxy -0.0068 1.0000
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:39:50 2019
Host name : nazare076.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 -26.2261
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8294
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 : -124.2594432315058839
Iter. 1: Coupled cluster CC2 energy : -124.2584296716140528
Iter. 2: Coupled cluster CC2 energy : -124.2666073229322024
Iter. 3: Coupled cluster CC2 energy : -124.2723442123706974
Iter. 4: Coupled cluster CC2 energy : -124.2745833666566710
Iter. 5: Coupled cluster CC2 energy : -124.2753702823895594
Iter. 6: Coupled cluster CC2 energy : -124.2754757386481970
Iter. 7: Coupled cluster CC2 energy : -124.2756550174961632
Iter. 8: Coupled cluster CC2 energy : -124.2756512107183653
Iter. 9: Coupled cluster CC2 energy : -124.2756473011653924
Iter. 10: Coupled cluster CC2 energy : -124.2756493579739328
Iter. 11: Coupled cluster CC2 energy : -124.2756473405253672
Iter. 12: Coupled cluster CC2 energy : -124.2756471005964585
Iter. 13: Coupled cluster CC2 energy : -124.2756467057370173
Iter. 14: Coupled cluster CC2 energy : -124.2756457213651942
Iter. 15: Coupled cluster CC2 energy : -124.2756456032902435
Iter. 16: Coupled cluster CC2 energy : -124.2756455466624885
Iter. 17: Coupled cluster CC2 energy : -124.2756455485824603
CC2 energy converged to within 0.10D-07 is -124.275645548582
Final 2-norm of the CC vector function: 8.93102022D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9969905139
Total MP2 energy: -124.2594432315
Total CC2 energy: -124.2756455486
+--------------------------------------------+
! 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. 34
Start vector guessed from diagonal
... selected element no. 39
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 0.1698691781 4.6223754694
2 0.1734907771 4.7209241914
3 0.3367478748 9.1633758039
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.105776370530521
@@ 1 2 -124.102154771523843
@@ 1 3 -123.938897673750660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5163 %
Double Excitation Contribution : 14.4837 %
||T1||/||T2|| : 2.4299
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 | | 0.637039 |
| 3 3 | 1 1 | 39 | | 0.637039 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.097746 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.097746 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.129815 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.219438 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.129815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.184950
Printed all double excitations greater than 0.076115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2667 %
Double Excitation Contribution : 10.7333 %
||T1||/||T2|| : 2.8839
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 | | -0.661423 |
| 3 3 | 1 1 | 39 | | 0.661423 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.073700 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.104905 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.073700 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.104905 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.134083 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.134083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.188962
Printed all double excitations greater than 0.065523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5512 %
Double Excitation Contribution : 7.4488 %
||T1||/||T2|| : 3.5249
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 | | 0.924150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.126776 |
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.056932 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.097339 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.097339 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.060706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192407
Printed all double excitations greater than 0.054585
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 39
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 0.1694831599 4.6118713821
2 0.1736797220 4.7260656450
3 0.2198627932 5.9827709390
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.106162388646865
@@ 1 2 -124.101965826574911
@@ 1 3 -124.055782755391917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7583 %
Double Excitation Contribution (+/-): 2.4635 % / 1.7782 %
||T1||/||T2|| : 4.7513
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 | | 0.683573 |
| 3 3 | 1 1 | 39 | | 0.683573 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.055261 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.051684 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.055261 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.051684 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.105337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4379 %
Double Excitation Contribution (+/-): 1.3234 % / 3.2387 %
||T1||/||T2|| : 4.5738
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 | | 0.683963 |
| 3 3 | 1 1 | 39 | | -0.683963 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.054088 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.054076 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.054088 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.054076 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.116848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9448 %
Double Excitation Contribution (+/-): 0.3213 % / 0.7339 %
||T1||/||T2|| : 9.6832
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 | | 0.963609 |
| 1 1 | 3 3 | 25 | | -0.204788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.020569 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.029257 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.036154 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.029257 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.036154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
*******************************************************************************
--------------------------
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 0.1789794170 4.8702776807
2 0.2811316208 7.6499805469
3 0.3554968765 9.6735620907
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.096666131617027
@@ 2 2 -123.994513927793406
@@ 2 3 -123.920148672125691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7991 %
Double Excitation Contribution : 8.2009 %
||T1||/||T2|| : 3.3457
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 | | 0.279852 |
| 2 1 | 1 3 | 11 | | 0.901990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.063589 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.117057 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091008 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.102889 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.068248 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.076787 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191624
Printed all double excitations greater than 0.057274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3345 %
Double Excitation Contribution : 9.6655 %
||T1||/||T2|| : 3.0571
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 | | 0.933015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 3 3 | 13 24 | 657 | 0.087813 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.153026 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.128658 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.130123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190089
Printed all double excitations greater than 0.062179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0748 %
Double Excitation Contribution : 6.9252 %
||T1||/||T2|| : 3.6661
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 | | 0.895607 |
| 2 1 | 1 3 | 11 | | -0.317133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.055549 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.052723 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.116563 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.052708 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.105974 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.087745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192951
Printed all double excitations greater than 0.052632
*******************************************************************************
--------------------------
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 0.1052927258 2.8651608158
2 0.2599977484 7.0748986260
3 0.2711459071 7.3782554563
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.170352822798165
@@ 2 2 -124.015647800160409
@@ 2 3 -124.004499641437420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1068 %
Double Excitation Contribution (+/-): 0.2104 % / 0.6827 %
||T1||/||T2|| : 10.5339
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 | | 0.956057 |
| 2 1 | 2 3 | 12 | | -0.209455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.019658 |
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.024156 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.022778 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.028245 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.022098 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.022820 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1392 %
Double Excitation Contribution (+/-): 0.6989 % / 2.1618 %
||T1||/||T2|| : 5.8271
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 | | 0.737435 |
| 2 1 | 1 2 | 6 | | -0.617140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036926 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.053943 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.043964 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.049342 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.042449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7882 %
Double Excitation Contribution (+/-): 0.7387 % / 2.4730 %
||T1||/||T2|| : 5.4896
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 | | 0.695017 |
| 2 1 | 1 2 | 6 | | 0.662661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038006 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040535 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.055844 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.041777 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.047076 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.041921 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.036750 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.040941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035843
*******************************************************************************
--------------------------
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 0.1789794170 4.8702776807
2 0.2811316208 7.6499805469
3 0.3554968765 9.6735620907
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.096666131617027
@@ 3 2 -123.994513927793406
@@ 3 3 -123.920148672125691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7991 %
Double Excitation Contribution : 8.2009 %
||T1||/||T2|| : 3.3457
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 | | 0.279852 |
| 3 1 | 1 3 | 11 | | 0.901990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.063589 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.117057 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.102889 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068985 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091008 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.068248 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.076787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191624
Printed all double excitations greater than 0.057274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3345 %
Double Excitation Contribution : 9.6655 %
||T1||/||T2|| : 3.0571
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 | | 0.933015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 3 3 | 15 27 | 743 | 0.087813 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.128658 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.153026 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.130123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190089
Printed all double excitations greater than 0.062179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0748 %
Double Excitation Contribution : 6.9252 %
||T1||/||T2|| : 3.6661
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 | | 0.895607 |
| 3 1 | 1 3 | 11 | | -0.317133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.055549 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.052708 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.116563 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.087745 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.052723 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.105974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192951
Printed all double excitations greater than 0.052632
*******************************************************************************
--------------------------
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 0.1052927258 2.8651608158
2 0.2599977484 7.0748986260
3 0.2711459071 7.3782554563
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.170352822798165
@@ 3 2 -124.015647800160409
@@ 3 3 -124.004499641437420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1068 %
Double Excitation Contribution (+/-): 0.2104 % / 0.6827 %
||T1||/||T2|| : 10.5339
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 | | 0.956057 |
| 3 1 | 2 3 | 12 | | -0.209455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.019658 |
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.024156 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.022098 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.028245 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.022820 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023719 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.022778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1392 %
Double Excitation Contribution (+/-): 0.6989 % / 2.1618 %
||T1||/||T2|| : 5.8271
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 | | 0.737435 |
| 3 1 | 1 2 | 6 | | -0.617140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036926 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.049342 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.053943 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.042449 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.043964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7882 %
Double Excitation Contribution (+/-): 0.7387 % / 2.4730 %
||T1||/||T2|| : 5.4896
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 | | 0.695017 |
| 3 1 | 1 2 | 6 | | 0.662661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038006 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.041921 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040535 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.047076 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.055844 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036750 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.040941 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.041777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035843
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 12
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 0.1734916709 4.7209485132
2 0.1759791528 4.7886363387
3 0.5850830251 15.9209189900
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.102153877714258
@@ 4 2 -124.099666395823817
@@ 4 3 -123.690562523508447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1079 %
Double Excitation Contribution : 13.8921 %
||T1||/||T2|| : 2.4896
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 | | 0.649615 |
| 3 2 | 1 1 | 7 | | 0.649615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.136314 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.103034 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.127079 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127079 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.103034 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.136314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.185589
Printed all double excitations greater than 0.074544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0699 %
Double Excitation Contribution : 12.9301 %
||T1||/||T2|| : 2.5950
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 | | -0.653231 |
| 3 2 | 1 1 | 7 | | 0.653231 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.122378 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | -0.072886 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.103782 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.122378 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.122378 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | 0.072886 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.103782 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.122378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186622
Printed all double excitations greater than 0.071917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0635 %
Double Excitation Contribution : 13.9365 %
||T1||/||T2|| : 2.4850
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 | | 0.647548 |
| 3 2 | 2 1 | 8 | | 0.647548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.107112 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.121956 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.131638 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.121956 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.107112 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.131638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.185541
Printed all double excitations greater than 0.074663
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 12
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 0.1736801848 4.7260782374
2 0.1752178018 4.7679189255
3 0.5863858024 15.9563693655
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.101965363812184
@@ 4 2 -124.100427746771260
@@ 4 3 -123.689259746142000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4378 %
Double Excitation Contribution (+/-): 1.3234 % / 3.2388 %
||T1||/||T2|| : 4.5737
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 | | 0.683962 |
| 3 2 | 1 1 | 7 | | 0.683962 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.060869 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.054090 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.054079 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.055985 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.055985 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.054090 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.054079 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.060869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1090 %
Double Excitation Contribution (+/-): 1.3370 % / 3.5541 %
||T1||/||T2|| : 4.4097
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 | | -0.682805 |
| 3 2 | 1 1 | 7 | | 0.682805 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.068767 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.054143 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.054184 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.059023 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.059023 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.054143 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.054184 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.068767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4963 %
Double Excitation Contribution (+/-): 1.8294 % / 3.6743 %
||T1||/||T2|| : 4.1436
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 | | 0.678923 |
| 3 2 | 2 1 | 8 | | 0.678923 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 10 2 2 | 4 21 | (+) 1108 | 0.053994 |
| 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | -0.056238 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.062359 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.051415 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.067440 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.051415 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.062359 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | (+) 1323 | 0.053994 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | -0.056238 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.067440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046920
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 : -124.2756455485824603
Iter. 1: Coupled cluster CCSD energy : -124.2621258405765161
Iter. 2: Coupled cluster CCSD energy : -124.2712661825007245
Iter. 3: Coupled cluster CCSD energy : -124.2782711139861362
Iter. 4: Coupled cluster CCSD energy : -124.2777426047532572
Iter. 5: Coupled cluster CCSD energy : -124.2778870857466984
Iter. 6: Coupled cluster CCSD energy : -124.2775049252280013
Iter. 7: Coupled cluster CCSD energy : -124.2774084026426777
Iter. 8: Coupled cluster CCSD energy : -124.2774224309217175
Iter. 9: Coupled cluster CCSD energy : -124.2774303742520488
Iter. 10: Coupled cluster CCSD energy : -124.2774285896798290
Iter. 11: Coupled cluster CCSD energy : -124.2774310401662206
Iter. 12: Coupled cluster CCSD energy : -124.2774307582866840
Iter. 13: Coupled cluster CCSD energy : -124.2774307503317885
CCSD energy converged to within 0.10D-07 is -124.277430750332
Final 2-norm of the CC vector function: 5.73948129D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9969905139
Total RSTAR energy: -124.2756455486
Total CCSD energy: -124.2774307503
+--------------------------------------------+
! 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 0.2143664503 5.8332078418
2 0.2311537735 6.2900141431
3 0.3587925988 9.7632432581
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.063064299995034
@@ 1 2 -124.046276976801536
@@ 1 3 -123.918638151514017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2353 %
Double Excitation Contribution : 7.7647 %
||T1||/||T2|| : 3.4466
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 | | -0.673595 |
| 3 3 | 1 1 | 39 | | 0.673595 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.107642 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.107642 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.067210 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.067210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192078
Printed all double excitations greater than 0.055730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0853 %
Double Excitation Contribution : 7.9147 %
||T1||/||T2|| : 3.4110
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 | | 0.346869 |
| 2 2 | 1 1 | 34 | | 0.614929 |
| 3 3 | 1 1 | 39 | | 0.614929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.095876 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.079522 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.079522 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.060340 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.093455 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.060340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4993 %
Double Excitation Contribution : 8.5007 %
||T1||/||T2|| : 3.2808
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 | | 0.840936 |
| 2 2 | 1 1 | 34 | | -0.288686 |
| 3 3 | 1 1 | 39 | | -0.288686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.124485 |
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.061881 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.066686 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.066686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191311
Printed all double excitations greater than 0.058312
--------------------------
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 0.2024463215 5.5088446371
2 0.2105575561 5.7295625586
3 0.2185492595 5.9470278683
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.074984428800477
@@ 1 2 -124.066873194186996
@@ 1 3 -124.058881490859434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3255 %
Double Excitation Contribution (+/-): 1.2072 % / 1.4673 %
||T1||/||T2|| : 6.0324
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 | | -0.262769 |
| 2 2 | 1 1 | 34 | | 0.660948 |
| 3 3 | 1 1 | 39 | | 0.660948 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.054174 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.049754 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.054174 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.049754 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.044569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0800 %
Double Excitation Contribution (+/-): 0.8826 % / 2.0374 %
||T1||/||T2|| : 5.7659
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 | | 0.690827 |
| 3 3 | 1 1 | 39 | | -0.690827 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.051922 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.056969 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.051922 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.056969 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.054710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6909 %
Double Excitation Contribution (+/-): 0.2263 % / 1.0828 %
||T1||/||T2|| : 8.6826
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 | | 0.926614 |
| 1 1 | 3 3 | 25 | | -0.204155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.026660 |
| 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | 0.022981 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.033025 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.033025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022883
*******************************************************************************
--------------------------
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 0.1857682808 5.0550120632
2 0.2800401990 7.6202814485
3 0.3532842528 9.6133535372
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.091662469518582
@@ 2 2 -123.997390551360098
@@ 2 3 -123.924146497571954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0647 %
Double Excitation Contribution : 7.9353 %
||T1||/||T2|| : 3.4062
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 | | 0.256610 |
| 2 1 | 1 3 | 11 | | 0.908932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.151728 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.092157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191901
Printed all double excitations greater than 0.056339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6605 %
Double Excitation Contribution : 9.3395 %
||T1||/||T2|| : 3.1156
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 | | 0.929805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.095487 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.073432 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.180924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190432
Printed all double excitations greater than 0.061121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1996 %
Double Excitation Contribution : 14.8004 %
||T1||/||T2|| : 2.3993
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 | | 0.867622 |
| 2 1 | 1 3 | 11 | | -0.261590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.286079 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.086006 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.098301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.184607
Printed all double excitations greater than 0.076943
*******************************************************************************
--------------------------
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 0.1144175797 3.1134607211
2 0.2605846651 7.0908694416
3 0.2742034242 7.4614547289
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.163013170651652
@@ 2 2 -124.016846085220735
@@ 2 3 -124.003227326085224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0901 %
Double Excitation Contribution (+/-): 0.1294 % / 0.7805 %
||T1||/||T2|| : 10.4357
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 | | 0.956146 |
| 2 1 | 2 3 | 12 | | -0.210066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.027342 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.039172 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5390 %
Double Excitation Contribution (+/-): 0.3318 % / 2.1292 %
||T1||/||T2|| : 6.2956
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 | | 0.864115 |
| 2 1 | 1 2 | 6 | | -0.426574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.054053 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.040133 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.035989 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.067286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6059 %
Double Excitation Contribution (+/-): 0.3711 % / 3.0230 %
||T1||/||T2|| : 5.3351
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 | | 0.494557 |
| 2 1 | 1 2 | 6 | | 0.814758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.067491 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.092568 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.038051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036846
*******************************************************************************
--------------------------
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 0.1857682808 5.0550120632
2 0.2800401990 7.6202814485
3 0.3532842528 9.6133535372
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.091662469518582
@@ 3 2 -123.997390551360098
@@ 3 3 -123.924146497571954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0647 %
Double Excitation Contribution : 7.9353 %
||T1||/||T2|| : 3.4062
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 | | 0.256610 |
| 3 1 | 1 3 | 11 | | 0.908932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.151728 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.092157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191901
Printed all double excitations greater than 0.056339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6605 %
Double Excitation Contribution : 9.3395 %
||T1||/||T2|| : 3.1156
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 | | 0.929805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.073432 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.095487 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.180924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190432
Printed all double excitations greater than 0.061121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1996 %
Double Excitation Contribution : 14.8004 %
||T1||/||T2|| : 2.3993
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 | | 0.867622 |
| 3 1 | 1 3 | 11 | | -0.261590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.286079 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.086006 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.098301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.184607
Printed all double excitations greater than 0.076943
*******************************************************************************
--------------------------
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 0.1144175797 3.1134607211
2 0.2605846651 7.0908694416
3 0.2742034242 7.4614547289
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.163013170651652
@@ 3 2 -124.016846085220735
@@ 3 3 -124.003227326085224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0901 %
Double Excitation Contribution (+/-): 0.1294 % / 0.7805 %
||T1||/||T2|| : 10.4357
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 | | 0.956146 |
| 3 1 | 2 3 | 12 | | -0.210066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.027342 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.039172 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.020105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5390 %
Double Excitation Contribution (+/-): 0.3318 % / 2.1292 %
||T1||/||T2|| : 6.2956
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 | | 0.864115 |
| 3 1 | 1 2 | 6 | | -0.426574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.054053 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.035989 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.040133 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.067286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6059 %
Double Excitation Contribution (+/-): 0.3711 % / 3.0230 %
||T1||/||T2|| : 5.3351
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 | | 0.494557 |
| 3 1 | 1 2 | 6 | | 0.814758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.067491 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.092568 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.038051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036846
*******************************************************************************
--------------------------
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 0.2143600525 5.8330337476
2 0.2159216205 5.8755261751
3 0.4236640569 11.5284854295
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.063070697839663
@@ 4 2 -124.061509129817239
@@ 4 3 -123.853766693384927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3257 %
Double Excitation Contribution : 8.6743 %
||T1||/||T2|| : 3.2447
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 | | 0.670267 |
| 3 2 | 1 1 | 7 | | 0.670267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.070101 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.107112 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063657 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.063657 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.107112 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.070101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191129
Printed all double excitations greater than 0.058904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0480 %
Double Excitation Contribution : 7.9520 %
||T1||/||T2|| : 3.4023
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 | | -0.672891 |
| 3 2 | 1 1 | 7 | | 0.672891 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.060942 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.108387 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.060942 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.060942 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.108387 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.060942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.191883
Printed all double excitations greater than 0.056398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0027 %
Double Excitation Contribution : 95.9973 %
||T1||/||T2|| : 0.2042
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 | | 0.050745 |
| 3 2 | 1 1 | 7 | | 0.050745 |
| 4 1 | 1 2 | 3 | | 0.040332 |
| 4 1 | 1 3 | 5 | | -0.182248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.270168 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.270168 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.852553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.040013
Printed all double excitations greater than 0.195956
*******************************************************************************
--------------------------
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 0.2105531446 5.7294425132
2 0.2139045086 5.8206377668
3 0.3834089528 10.4330883252
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.066877605773669
@@ 4 2 -124.063526241768130
@@ 4 3 -123.894021797494716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0799 %
Double Excitation Contribution (+/-): 0.8826 % / 2.0376 %
||T1||/||T2|| : 5.7659
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 | | 0.690825 |
| 3 2 | 1 1 | 7 | | 0.690825 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051917 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056972 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.051917 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.056972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8514 %
Double Excitation Contribution (+/-): 0.8786 % / 2.2700 %
||T1||/||T2|| : 5.5462
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 | | -0.690188 |
| 3 2 | 1 1 | 7 | | 0.690188 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051571 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056717 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.051571 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.056717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6413 %
Double Excitation Contribution (+/-): 7.3134 % / 90.0454 %
||T1||/||T2|| : 0.1647
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 | | -0.114364 |
| 3 2 | 1 1 | 7 | | 0.114364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.212764 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.255520 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.212764 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.847619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.032504
Printed all double excitations greater than 0.197341
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 : -124.2774307503317885
Iter. 1: Coupled cluster CC3 energy : -124.2899536479150839
Iter. 2: Coupled cluster CC3 energy : -124.2887178826502605
Iter. 3: Coupled cluster CC3 energy : -124.2907261993816803
Iter. 4: Coupled cluster CC3 energy : -124.2915943924458588
Iter. 5: Coupled cluster CC3 energy : -124.2917843480844908
Iter. 6: Coupled cluster CC3 energy : -124.2916904312553470
Iter. 7: Coupled cluster CC3 energy : -124.2917033147355994
Iter. 8: Coupled cluster CC3 energy : -124.2917080172350381
Iter. 9: Coupled cluster CC3 energy : -124.2917092333023845
Iter. 10: Coupled cluster CC3 energy : -124.2917095965097616
Iter. 11: Coupled cluster CC3 energy : -124.2917098243027141
Iter. 12: Coupled cluster CC3 energy : -124.2917097251291665
Iter. 13: Coupled cluster CC3 energy : -124.2917097087898810
Iter. 14: Coupled cluster CC3 energy : -124.2917096905244847
Iter. 15: Coupled cluster CC3 energy : -124.2917096927972267
CC3 energy converged to within 0.10D-07 is -124.291709692797
Final 2-norm of the CC vector function: 6.30331833D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9969905139
Total RSTAR energy: -124.2774307503
Total CC3 energy: -124.2917096928
+--------------------------------------------+
! 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= 0.358793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1777355393 4.8364300472
2 0.1838315086 5.0023098097
3 0.3444725854 9.3735758712
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.113974153515173
@@ 1 2 -124.107878184223509
@@ 1 3 -123.947237107394926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7827 %
Double Excitation Contribution : 28.2173 %
||T1||/||T2|| : 1.5950
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 | | 0.259955 |
| 2 2 | 1 1 | 34 | | 0.554486 |
| 3 3 | 1 1 | 39 | | 0.554486 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.161828 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.161828 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.166576 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.326919 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.166576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.169449
Printed all double excitations greater than 0.106240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2478 %
Double Excitation Contribution : 18.7522 %
||T1||/||T2|| : 2.0815
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 | | -0.629922 |
| 3 3 | 1 1 | 39 | | 0.629922 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.180086 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.180086 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.161769 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.161769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.180275
Printed all double excitations greater than 0.086608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8489 %
Double Excitation Contribution : 16.1511 %
||T1||/||T2|| : 2.2785
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 | | 0.877044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.186064 |
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.082970 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.106237 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.106237 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.114131 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.100778 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.100778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.183138
Printed all double excitations greater than 0.080377
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= 0.344473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178876 4.867471
2 0.184347 5.016326
3 0.344692 9.379555
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= 0.344692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178858 4.866966
2 0.184342 5.016188
3 0.344688 9.379442
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.947021545867074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2891 %
Double Excitation Contribution : 27.7109 %
||T1||/||T2|| : 1.6151
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 | | 0.261070 |
| 2 2 | 1 1 | 34 | | 0.556455 |
| 3 3 | 1 1 | 39 | | 0.556455 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.160611 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.160611 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.164821 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.322558 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.164821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.170046
Printed all double excitations greater than 0.105282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4369 %
Double Excitation Contribution : 18.5631 %
||T1||/||T2|| : 2.0945
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 | | -0.630683 |
| 3 3 | 1 1 | 39 | | 0.630683 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.179201 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.179201 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.160316 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.160316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.180485
Printed all double excitations greater than 0.086170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0076 %
Double Excitation Contribution : 15.9924 %
||T1||/||T2|| : 2.2919
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 | | 0.877181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.185121 |
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.082720 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.105548 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.105548 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.112830 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.099872 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.099872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.183311
Printed all double excitations greater than 0.079981
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= 0.184342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189220 5.148940
2 0.189346 5.152363
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= 0.189346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188955 5.141721
2 0.189213 5.148752
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= 0.189213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188960 5.141853
2 0.189215 5.148806
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.102494543958628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6560 %
Double Excitation Contribution : 23.3440 %
||T1||/||T2|| : 1.8121
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 | | 0.271645 |
| 2 2 | 1 1 | 34 | | 0.572883 |
| 3 3 | 1 1 | 39 | | 0.572883 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.149114 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.149114 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.148672 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.283100 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.148672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.175107
Printed all double excitations greater than 0.096631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1679 %
Double Excitation Contribution : 16.8321 %
||T1||/||T2|| : 2.2228
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 | | -0.637653 |
| 3 3 | 1 1 | 39 | | 0.637653 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.170455 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.170455 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.147103 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.147103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.182393
Printed all double excitations greater than 0.082054
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188973 5.142211
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.102736912670167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6560 %
Double Excitation Contribution : 23.3440 %
||T1||/||T2|| : 1.8121
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 | | 0.271645 |
| 2 2 | 1 1 | 34 | | 0.572883 |
| 3 3 | 1 1 | 39 | | 0.572883 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.149114 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.149114 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.148672 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.283100 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.148672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.175107
Printed all double excitations greater than 0.096631
--------------------------
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= 0.218549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847740953 5.0279588994
2 0.1889463940 5.1414929236
3 0.2188372187 5.9548636381
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.106935597491301
@@ 1 2 -124.102763298747647
@@ 1 3 -124.072872474075339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5194 %
Double Excitation Contribution (+/-): 4.3934 % / 3.0872 %
||T1||/||T2|| : 3.5168
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 | | 0.669337 |
| 3 3 | 1 1 | 39 | | 0.669337 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.089074 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.087395 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.089074 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.087395 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.138680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1780 %
Double Excitation Contribution (+/-): 2.2080 % / 5.6140 %
||T1||/||T2|| : 3.4329
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 | | 0.671215 |
| 3 3 | 1 1 | 39 | | -0.671215 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.086353 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.091772 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.086353 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.091772 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.146732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192019
Printed all double excitations greater than 0.055936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0055 %
Double Excitation Contribution (+/-): 0.4411 % / 1.5534 %
||T1||/||T2|| : 7.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.953942 |
| 1 1 | 3 3 | 25 | | -0.205185 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.031692 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.038069 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.049604 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.038069 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.049604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197995
Printed all double excitations greater than 0.028246
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= 0.218837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184777 5.028033
2 0.188949 5.141561
3 0.218837 5.954855
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.072872780035723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5194 %
Double Excitation Contribution (+/-): 4.3934 % / 3.0872 %
||T1||/||T2|| : 3.5168
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 | | 0.669337 |
| 3 3 | 1 1 | 39 | | 0.669337 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.089074 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.087395 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.089074 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.087395 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.138680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1780 %
Double Excitation Contribution (+/-): 2.2080 % / 5.6140 %
||T1||/||T2|| : 3.4329
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 | | 0.671215 |
| 3 3 | 1 1 | 39 | | -0.671215 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.086353 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.091772 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.086353 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.091772 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.146732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192019
Printed all double excitations greater than 0.055936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0055 %
Double Excitation Contribution (+/-): 0.4411 % / 1.5534 %
||T1||/||T2|| : 7.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.953942 |
| 1 1 | 3 3 | 25 | | -0.205185 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.031692 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.038069 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.049604 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.038069 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.049604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197995
Printed all double excitations greater than 0.028246
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= 0.188949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185367 5.044102
2 0.189637 5.160292
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= 0.189637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185374 5.044280
2 0.189643 5.160454
Converged root to diff. -0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.102066498324277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6897 %
Double Excitation Contribution (+/-): 4.2664 % / 3.0439 %
||T1||/||T2|| : 3.5608
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 | | 0.669869 |
| 3 3 | 1 1 | 39 | | 0.669869 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.088266 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.086527 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.088266 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.086527 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.135612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192551
Printed all double excitations greater than 0.054075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3474 %
Double Excitation Contribution (+/-): 2.1669 % / 5.4857 %
||T1||/||T2|| : 3.4738
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 | | 0.671878 |
| 3 3 | 1 1 | 39 | | -0.671878 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.085476 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.090984 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.085476 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.090984 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.143891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192195
Printed all double excitations greater than 0.055327
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185431 5.045826
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.106278996912138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7087 %
Double Excitation Contribution (+/-): 4.2513 % / 3.0400 %
||T1||/||T2|| : 3.5658
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 | | 0.669944 |
| 3 3 | 1 1 | 39 | | 0.669944 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.088165 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.086457 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.088165 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.086457 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.135257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192571
Printed all double excitations greater than 0.054005
*******************************************************************************
--------------------------
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= 0.353284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1805069999 4.9118453268
2 0.2719672394 7.4006050449
3 0.3295894630 8.9685855080
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.111202692899525
@@ 2 2 -124.019742453356471
@@ 2 3 -123.962120229844501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3520 %
Double Excitation Contribution : 13.6480 %
||T1||/||T2|| : 2.5154
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 | | 0.261857 |
| 2 1 | 1 3 | 11 | | 0.876318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184780 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.094981 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.098651 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.106341 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.112988 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.102434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.185852
Printed all double excitations greater than 0.073886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0157 %
Double Excitation Contribution : 18.9843 %
||T1||/||T2|| : 2.0658
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 | | 0.873609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.170812 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.152815 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.100738 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.248056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.180017
Printed all double excitations greater than 0.087142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.4799 %
Double Excitation Contribution : 31.5201 %
||T1||/||T2|| : 1.4740
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 | | 0.751704 |
| 2 1 | 1 3 | 11 | | -0.285595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.329149 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.257213 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.203416 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.137579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.165505
Printed all double excitations greater than 0.112286
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= 0.329589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180748 4.918398
2 0.272268 7.408787
3 0.330275 8.987235
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= 0.330275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180740 4.918198
2 0.272256 7.408464
3 0.330256 8.986717
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.961453909209467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5124 %
Double Excitation Contribution : 13.4876 %
||T1||/||T2|| : 2.5326
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 | | 0.261410 |
| 2 1 | 1 3 | 11 | | 0.877352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184163 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.093803 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.097713 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.106034 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.111444 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.100719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.186024
Printed all double excitations greater than 0.073451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2516 %
Double Excitation Contribution : 18.7484 %
||T1||/||T2|| : 2.0818
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 | | 0.875051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.169326 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.151017 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.099048 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.246961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.180279
Printed all double excitations greater than 0.086599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9156 %
Double Excitation Contribution : 31.0844 %
||T1||/||T2|| : 1.4890
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 | | 0.754735 |
| 2 1 | 1 3 | 11 | | -0.285577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.330022 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.253390 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.199415 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.135804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.166031
Printed all double excitations greater than 0.111507
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= 0.272256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181296 4.933311
2 0.272947 7.427265
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= 0.272947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181287 4.933064
2 0.272936 7.426977
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.018773294648128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8793 %
Double Excitation Contribution : 13.1207 %
||T1||/||T2|| : 2.5732
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 | | 0.260333 |
| 2 1 | 1 3 | 11 | | 0.879729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.182693 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091097 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.095494 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.105334 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.107931 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.096737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.186418
Printed all double excitations greater than 0.072445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7787 %
Double Excitation Contribution : 18.2213 %
||T1||/||T2|| : 2.1185
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 | | 0.878272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.165934 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.147006 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.095199 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.244527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.180863
Printed all double excitations greater than 0.085373
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182075 4.954508
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182066 4.954273
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.109643516778135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3665 %
Double Excitation Contribution : 12.6335 %
||T1||/||T2|| : 2.6297
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 | | 0.258975 |
| 2 1 | 1 3 | 11 | | 0.882862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.180633 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.087392 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.092417 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.104353 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.103208 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.091433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.186940
Printed all double excitations greater than 0.071087
*******************************************************************************
--------------------------
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= 0.274203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1162425099 3.1631195980
2 0.2520984180 6.8599469108
3 0.2636604014 7.1745644833
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.175467182912357
@@ 2 2 -124.039611274802851
@@ 2 3 -124.028049291403690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4065 %
Double Excitation Contribution (+/-): 0.2815 % / 1.3120 %
||T1||/||T2|| : 7.8584
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 | | 0.954329 |
| 2 1 | 2 3 | 12 | | -0.204960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033395 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.026879 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032545 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.046447 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7404 %
Double Excitation Contribution (+/-): 1.4500 % / 6.8096 %
||T1||/||T2|| : 3.3327
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 | | 0.473360 |
| 2 1 | 1 2 | 6 | | -0.796059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080802 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132749 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.093299 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.109296 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.067293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191562
Printed all double excitations greater than 0.057479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5127 %
Double Excitation Contribution (+/-): 1.1080 % / 5.3792 %
||T1||/||T2|| : 3.7967
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 | | 0.848912 |
| 2 1 | 1 2 | 6 | | 0.415519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.052727 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.062968 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.078131 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.065368 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.072263 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.058843 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.065999 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.096201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193404
Printed all double excitations greater than 0.050940
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= 0.263660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116269 3.163842
2 0.252312 6.865750
3 0.263801 7.178382
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= 0.263801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116269 3.163844
2 0.252312 6.865749
3 0.263801 7.178394
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.027908572656770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4143 %
Double Excitation Contribution (+/-): 0.2795 % / 1.3062 %
||T1||/||T2|| : 7.8780
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 | | 0.954338 |
| 2 1 | 2 3 | 12 | | -0.204959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033321 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.026751 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032384 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.046384 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8554 %
Double Excitation Contribution (+/-): 1.4210 % / 6.7235 %
||T1||/||T2|| : 3.3583
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 | | 0.479357 |
| 2 1 | 1 2 | 6 | | -0.793283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080167 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132047 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.091786 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.107698 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.066328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.191682
Printed all double excitations greater than 0.057077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5370 %
Double Excitation Contribution (+/-): 1.0993 % / 5.3636 %
||T1||/||T2|| : 3.8043
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 | | 0.845960 |
| 2 1 | 1 2 | 6 | | 0.421651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.053195 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.063860 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.077540 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.064732 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.071647 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.058792 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.066028 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.095615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193429
Printed all double excitations greater than 0.050845
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= 0.252312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116295 3.164556
2 0.252512 6.871214
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= 0.252512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116295 3.164560
2 0.252513 6.871215
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 -124.039197161760057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4224 %
Double Excitation Contribution (+/-): 0.2774 % / 1.3002 %
||T1||/||T2|| : 7.8986
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 | | 0.954343 |
| 2 1 | 2 3 | 12 | | -0.204988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033247 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.026592 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032233 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.046318 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.041861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9720 %
Double Excitation Contribution (+/-): 1.3868 % / 6.6412 %
||T1||/||T2|| : 3.3847
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 | | 0.485027 |
| 2 1 | 1 2 | 6 | | -0.790680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.079643 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.131670 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.090011 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.105913 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.065191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191804
Printed all double excitations greater than 0.056667
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116600 3.172848
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116600 3.172854
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 -124.175109464992531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5096 %
Double Excitation Contribution (+/-): 0.2563 % / 1.2341 %
||T1||/||T2|| : 8.1301
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 | | 0.954389 |
| 2 1 | 2 3 | 12 | | -0.205299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.032508 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.024922 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.030659 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.045584 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.039386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024416
*******************************************************************************
--------------------------
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= 0.353284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1805069999 4.9118453268
2 0.2719672394 7.4006050449
3 0.3295894630 8.9685855080
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.111202692899525
@@ 3 2 -124.019742453356486
@@ 3 3 -123.962120229844501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3520 %
Double Excitation Contribution : 13.6480 %
||T1||/||T2|| : 2.5154
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 | | 0.261857 |
| 3 1 | 1 3 | 11 | | 0.876318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184780 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.098651 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.102434 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.094981 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.106341 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.112988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.185852
Printed all double excitations greater than 0.073886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0157 %
Double Excitation Contribution : 18.9843 %
||T1||/||T2|| : 2.0658
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 | | 0.873609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.152815 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.170812 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.100738 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.248056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.180017
Printed all double excitations greater than 0.087142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.4799 %
Double Excitation Contribution : 31.5201 %
||T1||/||T2|| : 1.4740
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 | | 0.751704 |
| 3 1 | 1 3 | 11 | | -0.285595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.329149 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.203416 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.257213 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.137579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.165505
Printed all double excitations greater than 0.112286
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= 0.329589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180748 4.918398
2 0.272268 7.408787
3 0.330275 8.987235
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= 0.330275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180740 4.918198
2 0.272256 7.408464
3 0.330256 8.986717
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.961453909209467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5124 %
Double Excitation Contribution : 13.4876 %
||T1||/||T2|| : 2.5326
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 | | 0.261410 |
| 3 1 | 1 3 | 11 | | 0.877352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184163 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.097713 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.100719 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.093803 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.106034 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.111444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.186024
Printed all double excitations greater than 0.073451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2516 %
Double Excitation Contribution : 18.7484 %
||T1||/||T2|| : 2.0818
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 | | 0.875051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.151017 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.169326 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.099048 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.246961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.180279
Printed all double excitations greater than 0.086599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9156 %
Double Excitation Contribution : 31.0844 %
||T1||/||T2|| : 1.4890
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 | | 0.754735 |
| 3 1 | 1 3 | 11 | | -0.285577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.330022 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.199415 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.253390 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.135804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.166031
Printed all double excitations greater than 0.111507
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= 0.272256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181296 4.933311
2 0.272947 7.427265
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= 0.272947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181287 4.933064
2 0.272936 7.426977
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.018773294648128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8793 %
Double Excitation Contribution : 13.1207 %
||T1||/||T2|| : 2.5732
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 | | 0.260333 |
| 3 1 | 1 3 | 11 | | 0.879729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.182693 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.095494 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.096737 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091097 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.105334 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.107931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.186418
Printed all double excitations greater than 0.072445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7787 %
Double Excitation Contribution : 18.2213 %
||T1||/||T2|| : 2.1185
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 | | 0.878272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.147006 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.165934 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.095199 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.244527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.180863
Printed all double excitations greater than 0.085373
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182075 4.954508
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182066 4.954273
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.109643516778121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3665 %
Double Excitation Contribution : 12.6335 %
||T1||/||T2|| : 2.6297
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 | | 0.258975 |
| 3 1 | 1 3 | 11 | | 0.882862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.180633 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.092417 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.091433 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.087392 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.104353 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.103208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.186940
Printed all double excitations greater than 0.071087
*******************************************************************************
--------------------------
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= 0.274203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1162425099 3.1631195980
2 0.2520984180 6.8599469108
3 0.2636604014 7.1745644833
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.175467182912357
@@ 3 2 -124.039611274802851
@@ 3 3 -124.028049291403690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4065 %
Double Excitation Contribution (+/-): 0.2815 % / 1.3120 %
||T1||/||T2|| : 7.8584
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 | | 0.954329 |
| 3 1 | 2 3 | 12 | | -0.204960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033395 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032545 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.046447 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.042258 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.026879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7404 %
Double Excitation Contribution (+/-): 1.4500 % / 6.8096 %
||T1||/||T2|| : 3.3327
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 | | 0.473360 |
| 3 1 | 1 2 | 6 | | -0.796059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080802 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132749 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.109296 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.093299 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.067293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191562
Printed all double excitations greater than 0.057479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5127 %
Double Excitation Contribution (+/-): 1.1080 % / 5.3792 %
||T1||/||T2|| : 3.7967
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 | | 0.848912 |
| 3 1 | 1 2 | 6 | | 0.415519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.052727 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.062968 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.072263 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.078131 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.065999 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.096201 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.058843 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.065368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193404
Printed all double excitations greater than 0.050940
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= 0.263660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116269 3.163842
2 0.252312 6.865750
3 0.263801 7.178382
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= 0.263801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116269 3.163844
2 0.252312 6.865749
3 0.263801 7.178394
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.027908572656770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4143 %
Double Excitation Contribution (+/-): 0.2795 % / 1.3062 %
||T1||/||T2|| : 7.8780
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 | | 0.954338 |
| 3 1 | 2 3 | 12 | | -0.204959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033321 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032384 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.046384 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.042066 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.026751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8554 %
Double Excitation Contribution (+/-): 1.4210 % / 6.7235 %
||T1||/||T2|| : 3.3583
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 | | 0.479357 |
| 3 1 | 1 2 | 6 | | -0.793283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080167 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132047 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.107698 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.091786 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.066328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.191682
Printed all double excitations greater than 0.057077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5370 %
Double Excitation Contribution (+/-): 1.0993 % / 5.3636 %
||T1||/||T2|| : 3.8043
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 | | 0.845960 |
| 3 1 | 1 2 | 6 | | 0.421651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.053195 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.063860 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.071647 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.077540 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.066028 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.095615 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.058792 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.064732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193429
Printed all double excitations greater than 0.050845
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= 0.252312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116295 3.164556
2 0.252512 6.871214
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= 0.252512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116295 3.164560
2 0.252513 6.871215
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 -124.039197161760057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4224 %
Double Excitation Contribution (+/-): 0.2774 % / 1.3002 %
||T1||/||T2|| : 7.8986
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 | | 0.954343 |
| 3 1 | 2 3 | 12 | | -0.204988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033247 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032233 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.046318 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.041861 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.026592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9720 %
Double Excitation Contribution (+/-): 1.3868 % / 6.6412 %
||T1||/||T2|| : 3.3847
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 | | 0.485027 |
| 3 1 | 1 2 | 6 | | -0.790680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.079643 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.131670 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.105913 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.090011 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.065191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191804
Printed all double excitations greater than 0.056667
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116600 3.172848
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116600 3.172854
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 -124.175109464992516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5096 %
Double Excitation Contribution (+/-): 0.2563 % / 1.2341 %
||T1||/||T2|| : 8.1301
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 | | 0.954389 |
| 3 1 | 2 3 | 12 | | -0.205299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.032508 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.030659 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.045584 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.039386 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.024922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024416
*******************************************************************************
--------------------------
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= 0.423664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812574706 4.9322666743
2 0.1847129387 5.0262947426
3 0.3640178284 9.9054289868
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.110452222164739
@@ 4 2 -124.106996754130179
@@ 4 3 -123.927691864435019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8677 %
Double Excitation Contribution : 24.1323 %
||T1||/||T2|| : 1.7731
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 | | 0.608559 |
| 3 2 | 1 1 | 7 | | 0.608559 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.165415 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.179364 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.162818 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.162818 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.179364 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.165415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.174204
Printed all double excitations greater than 0.098249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4984 %
Double Excitation Contribution : 23.5016 %
||T1||/||T2|| : 1.8042
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 | | -0.611095 |
| 3 2 | 1 1 | 7 | | 0.611095 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.162394 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.179471 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.162394 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.162394 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.179471 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.162394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.174927
Printed all double excitations greater than 0.096957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5843 %
Double Excitation Contribution : 97.4157 %
||T1||/||T2|| : 0.1629
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 | | 0.038565 |
| 3 2 | 1 1 | 7 | | 0.038565 |
| 4 1 | 1 3 | 5 | | -0.150901 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.918514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.032151
Printed all double excitations greater than 0.197399
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= 0.364018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183635 4.996951
2 0.186943 5.086982
3 0.366421 9.970823
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= 0.366421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183547 4.994559
2 0.186861 5.084750
3 0.366327 9.968268
Converged root to diff. 0.000094 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.925382581623751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9764 %
Double Excitation Contribution : 23.0236 %
||T1||/||T2|| : 1.8285
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 | | 0.613125 |
| 3 2 | 1 1 | 7 | | 0.613125 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.159806 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.175872 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.156838 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156838 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.175872 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.159806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.175472
Printed all double excitations greater than 0.095966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6424 %
Double Excitation Contribution : 22.3576 %
||T1||/||T2|| : 1.8635
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 | | -0.615784 |
| 3 2 | 1 1 | 7 | | 0.615784 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.156123 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.176139 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.156123 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.156123 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.176139 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.156123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.176230
Printed all double excitations greater than 0.094568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6272 %
Double Excitation Contribution : 97.3728 %
||T1||/||T2|| : 0.1643
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 | | 0.039258 |
| 3 2 | 1 1 | 7 | | 0.039258 |
| 4 1 | 1 3 | 5 | | -0.152000 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.917881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.032417
Printed all double excitations greater than 0.197355
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= 0.186861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189277 5.150477
2 0.192237 5.231048
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= 0.192237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189135 5.146624
2 0.192102 5.227366
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= 0.192102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189139 5.146743
2 0.192106 5.227481
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.099603285900741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5944 %
Double Excitation Contribution : 20.4056 %
||T1||/||T2|| : 1.9750
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 | | 0.623798 |
| 3 2 | 1 1 | 7 | | 0.623798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.146039 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.166912 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.142236 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.142236 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.166912 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.146039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.178431
Printed all double excitations greater than 0.090345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3221 %
Double Excitation Contribution : 19.6779 %
||T1||/||T2|| : 2.0204
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 | | -0.626652 |
| 3 2 | 1 1 | 7 | | 0.626652 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.140884 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.167532 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.140884 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.140884 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.167532 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.140884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.179245
Printed all double excitations greater than 0.088720
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189213 5.148755
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.102496432768518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6316 %
Double Excitation Contribution : 20.3684 %
||T1||/||T2|| : 1.9773
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 | | 0.623945 |
| 3 2 | 1 1 | 7 | | 0.623945 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.145826 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.166808 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.142012 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.142012 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.166808 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.145826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.178473
Printed all double excitations greater than 0.090263
*******************************************************************************
--------------------------
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= 0.383409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1843352976 5.0160186053
2 0.1848608161 5.0303186932
3 0.3022676294 8.2251205989
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.107374395240356
@@ 4 2 -124.106848876662212
@@ 4 3 -123.989442063358254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9731 %
Double Excitation Contribution (+/-): 2.4872 % / 6.5397 %
||T1||/||T2|| : 3.1746
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 | | 0.666489 |
| 3 2 | 1 1 | 7 | | 0.666489 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.084896 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.092047 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.097071 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.081354 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.081354 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.092047 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.097071 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.084896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.190760
Printed all double excitations greater than 0.060090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5709 %
Double Excitation Contribution (+/-): 2.5470 % / 6.8821 %
||T1||/||T2|| : 3.0993
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 | | -0.665032 |
| 3 2 | 1 1 | 7 | | 0.665032 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.087386 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.092803 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.097613 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.082391 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.082391 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.092803 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.097613 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.087386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190337
Printed all double excitations greater than 0.061414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9046 %
Double Excitation Contribution (+/-): 14.9931 % / 83.1023 %
||T1||/||T2|| : 0.1393
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 | | -0.096602 |
| 3 2 | 1 1 | 7 | | 0.096602 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | -0.239685 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.369451 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.836160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.027601
Printed all double excitations greater than 0.198086
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= 0.302268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186785 5.082666
2 0.187563 5.103852
3 0.306270 8.334034
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= 0.306270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186679 5.079784
2 0.187443 5.100576
3 0.306082 8.328913
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= 0.306082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186677 5.079741
2 0.187441 5.100538
3 0.306091 8.329156
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.985618846144533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6001 %
Double Excitation Contribution (+/-): 2.3431 % / 6.0568 %
||T1||/||T2|| : 3.3023
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 | | 0.668949 |
| 3 2 | 1 1 | 7 | | 0.668949 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.080087 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.089141 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.094416 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.076145 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.076145 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.089141 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.094416 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.080087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191416
Printed all double excitations greater than 0.057965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2046 %
Double Excitation Contribution (+/-): 2.3948 % / 6.4006 %
||T1||/||T2|| : 3.2202
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 | | -0.667532 |
| 3 2 | 1 1 | 7 | | 0.667532 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.083002 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.089787 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.094864 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.077372 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.077372 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.089787 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.094864 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.083002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191002
Printed all double excitations greater than 0.059314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9670 %
Double Excitation Contribution (+/-): 14.7394 % / 83.2936 %
||T1||/||T2|| : 0.1416
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 | | -0.098208 |
| 3 2 | 1 1 | 7 | | 0.098208 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | -0.234944 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.366274 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.837755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.028050
Printed all double excitations greater than 0.198023
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= 0.187441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189668 5.161118
2 0.190753 5.190657
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= 0.190753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189598 5.159217
2 0.190668 5.188349
Converged root to diff. 0.000085 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.101041377129391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3379 %
Double Excitation Contribution (+/-): 2.1688 % / 5.4933 %
||T1||/||T2|| : 3.4715
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 | | 0.671843 |
| 3 2 | 1 1 | 7 | | 0.671843 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.074225 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.085512 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.091025 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.069842 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.069842 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.085512 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.091025 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192185
Printed all double excitations greater than 0.055361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9553 %
Double Excitation Contribution (+/-): 2.2107 % / 5.8340 %
||T1||/||T2|| : 3.3809
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 | | -0.670490 |
| 3 2 | 1 1 | 7 | | 0.670490 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.077608 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.086008 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.091352 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.071267 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.071267 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.086008 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.091352 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.077608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191787
Printed all double excitations greater than 0.056726
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189628 5.160028
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.102082153663261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3438 %
Double Excitation Contribution (+/-): 2.1674 % / 5.4888 %
||T1||/||T2|| : 3.4729
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 | | 0.671865 |
| 3 2 | 1 1 | 7 | | 0.671865 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.074174 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.085486 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.090997 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.069796 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.069796 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.085486 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.090997 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192191
Printed all double excitations greater than 0.055340
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.9969905139
Total MP2 energy: -124.2594432315
Total CC2 energy: -124.2756455486
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1698692 | 4.62238 | 37281.975 | 85.52 |
| ^1A1 | 2 | 0.1734908 | 4.72092 | 38076.824 | 89.27 |
| ^1A1 | 3 | 0.3367479 | 9.16338 | 73907.615 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1694832 | 4.61187 | 37197.254 | 95.76 |
| ^3A1 | 2 | 0.1736797 | 4.72607 | 38118.293 | 95.44 |
| ^3A1 | 3 | 0.2198628 | 5.98277 | 48254.305 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1789794 | 4.87028 | 39281.441 | 91.80 |
| ^1B1 | 2 | 0.2811316 | 7.64998 | 61701.258 | 90.33 |
| ^1B1 | 3 | 0.3554969 | 9.67356 | 78022.545 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1052927 | 2.86516 | 23109.082 | 99.11 |
| ^3B1 | 2 | 0.2599977 | 7.07490 | 57062.909 | 97.14 |
| ^3B1 | 3 | 0.2711459 | 7.37826 | 59509.647 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1789794 | 4.87028 | 39281.441 | 91.80 |
| ^1B2 | 2 | 0.2811316 | 7.64998 | 61701.258 | 90.33 |
| ^1B2 | 3 | 0.3554969 | 9.67356 | 78022.545 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1052927 | 2.86516 | 23109.082 | 99.11 |
| ^3B2 | 2 | 0.2599977 | 7.07490 | 57062.909 | 97.14 |
| ^3B2 | 3 | 0.2711459 | 7.37826 | 59509.647 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1734917 | 4.72095 | 38077.020 | 86.11 |
| ^1A2 | 2 | 0.1759792 | 4.78864 | 38622.959 | 87.07 |
| ^1A2 | 3 | 0.5850830 | 15.92092 | 128410.880 | 86.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1736802 | 4.72608 | 38118.394 | 95.44 |
| ^3A2 | 2 | 0.1752178 | 4.76792 | 38455.862 | 95.11 |
| ^3A2 | 3 | 0.5863858 | 15.95637 | 128696.807 | 94.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1057763705
2 ^1A1 -124.1021547715
3 ^1A1 -123.9388976738
1 ^3A1 -124.1061623886
2 ^3A1 -124.1019658266
3 ^3A1 -124.0557827554
1 ^1B1 -124.0966661316
2 ^1B1 -123.9945139278
3 ^1B1 -123.9201486721
1 ^3B1 -124.1703528228
2 ^3B1 -124.0156478002
3 ^3B1 -124.0044996414
1 ^1B2 -124.0966661316
2 ^1B2 -123.9945139278
3 ^1B2 -123.9201486721
1 ^3B2 -124.1703528228
2 ^3B2 -124.0156478002
3 ^3B2 -124.0044996414
1 ^1A2 -124.1021538777
2 ^1A2 -124.0996663958
3 ^1A2 -123.6905625235
1 ^3A2 -124.1019653638
2 ^3A2 -124.1004277468
3 ^3A2 -123.6892597461
Total SCF energy: -123.9969905139
Total RSTAR energy: -124.2756455486
Total CCSD energy: -124.2774307503
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2143665 | 5.83321 | 47047.997 | 92.24 |
| ^1A1 | 2 | 0.2311538 | 6.29001 | 50732.389 | 92.09 |
| ^1A1 | 3 | 0.3587926 | 9.76324 | 78745.873 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2024463 | 5.50884 | 44431.831 | 97.33 |
| ^3A1 | 2 | 0.2105576 | 5.72956 | 46212.042 | 97.08 |
| ^3A1 | 3 | 0.2185493 | 5.94703 | 47966.018 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1857683 | 5.05501 | 40771.425 | 92.06 |
| ^1B1 | 2 | 0.2800402 | 7.62028 | 61461.719 | 90.66 |
| ^1B1 | 3 | 0.3532843 | 9.61335 | 77536.930 | 85.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1144176 | 3.11346 | 25111.756 | 99.09 |
| ^3B1 | 2 | 0.2605847 | 7.09087 | 57191.723 | 97.54 |
| ^3B1 | 3 | 0.2742034 | 7.46145 | 60180.695 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1857683 | 5.05501 | 40771.425 | 92.06 |
| ^1B2 | 2 | 0.2800402 | 7.62028 | 61461.719 | 90.66 |
| ^1B2 | 3 | 0.3532843 | 9.61335 | 77536.930 | 85.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1144176 | 3.11346 | 25111.756 | 99.09 |
| ^3B2 | 2 | 0.2605847 | 7.09087 | 57191.723 | 97.54 |
| ^3B2 | 3 | 0.2742034 | 7.46145 | 60180.695 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2143601 | 5.83303 | 47046.593 | 91.33 |
| ^1A2 | 2 | 0.2159216 | 5.87553 | 47389.318 | 92.05 |
| ^1A2 | 3 | 0.4236641 | 11.52849 | 92983.512 | 4.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2105531 | 5.72944 | 46211.073 | 97.08 |
| ^3A2 | 2 | 0.2139045 | 5.82064 | 46946.613 | 96.85 |
| ^3A2 | 3 | 0.3834090 | 10.43309 | 84148.538 | 2.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0630643000
2 ^1A1 -124.0462769768
3 ^1A1 -123.9186381515
1 ^3A1 -124.0749844288
2 ^3A1 -124.0668731942
3 ^3A1 -124.0588814909
1 ^1B1 -124.0916624695
2 ^1B1 -123.9973905514
3 ^1B1 -123.9241464976
1 ^3B1 -124.1630131707
2 ^3B1 -124.0168460852
3 ^3B1 -124.0032273261
1 ^1B2 -124.0916624695
2 ^1B2 -123.9973905514
3 ^1B2 -123.9241464976
1 ^3B2 -124.1630131707
2 ^3B2 -124.0168460852
3 ^3B2 -124.0032273261
1 ^1A2 -124.0630706978
2 ^1A2 -124.0615091298
3 ^1A2 -123.8537666934
1 ^3A2 -124.0668776058
2 ^3A2 -124.0635262418
3 ^3A2 -123.8940217975
Total SCF energy: -123.9969905139
Total RSTAR energy: -124.2774307503
Total CC3 energy: -124.2917096928
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1889728 | 5.14221 | 41474.731 | 76.66 |
| ^1A1 | 2 | 0.1892151 | 5.14881 | 41527.925 | 83.17 |
| ^1A1 | 3 | 0.3446881 | 9.37944 | 75650.303 | 84.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1854307 | 5.04583 | 40697.333 | 92.71 |
| ^3A1 | 2 | 0.1896432 | 5.16045 | 41621.870 | 92.35 |
| ^3A1 | 3 | 0.2188369 | 5.95486 | 48029.150 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1820662 | 4.95427 | 39958.906 | 87.37 |
| ^1B1 | 2 | 0.2729364 | 7.42698 | 59902.615 | 81.78 |
| ^1B1 | 3 | 0.3302558 | 8.98672 | 72482.766 | 68.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1166002 | 3.17285 | 25590.792 | 98.51 |
| ^3B1 | 2 | 0.2525125 | 6.87122 | 55420.094 | 91.97 |
| ^3B1 | 3 | 0.2638011 | 7.17839 | 57897.653 | 93.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1820662 | 4.95427 | 39958.906 | 87.37 |
| ^1B2 | 2 | 0.2729364 | 7.42698 | 59902.615 | 81.78 |
| ^1B2 | 3 | 0.3302558 | 8.98672 | 72482.766 | 68.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1166002 | 3.17285 | 25590.792 | 98.51 |
| ^3B2 | 2 | 0.2525125 | 6.87122 | 55420.094 | 91.97 |
| ^3B2 | 3 | 0.2638011 | 7.17839 | 57897.653 | 93.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1892133 | 5.14875 | 41527.510 | 79.63 |
| ^1A2 | 2 | 0.1921064 | 5.22748 | 42162.482 | 80.32 |
| ^1A2 | 3 | 0.3663271 | 9.96827 | 80399.507 | 2.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1896275 | 5.16003 | 41618.434 | 92.34 |
| ^3A2 | 2 | 0.1906683 | 5.18835 | 41846.858 | 91.96 |
| ^3A2 | 3 | 0.3060908 | 8.32916 | 67179.175 | 1.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1027369127
2 ^1A1 -124.1024945440
3 ^1A1 -123.9470215459
1 ^3A1 -124.1062789969
2 ^3A1 -124.1020664983
3 ^3A1 -124.0728727800
1 ^1B1 -124.1096435168
2 ^1B1 -124.0187732946
3 ^1B1 -123.9614539092
1 ^3B1 -124.1751094650
2 ^3B1 -124.0391971618
3 ^3B1 -124.0279085727
1 ^1B2 -124.1096435168
2 ^1B2 -124.0187732946
3 ^1B2 -123.9614539092
1 ^3B2 -124.1751094650
2 ^3B2 -124.0391971618
3 ^3B2 -124.0279085727
1 ^1A2 -124.1024964328
2 ^1A2 -124.0996032859
3 ^1A2 -123.9253825816
1 ^3A2 -124.1020821537
2 ^3A2 -124.1010413771
3 ^3A2 -123.9856188461
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1082.921 166.167
Date and time (Linux) : Wed Oct 9 15:42:36 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 3 seconds
Total wall time used in DALTON: 2 minutes 46 seconds
Date and time (Linux) : Wed Oct 9 15:42:36 2019
Host name : nazare076.cluster
Reference in New Issue Copy Permalink