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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:27:10 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-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-pVTZ
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 3.000
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 1.10064771 Isotope 1
5 : 0.00000000 0.00000000 -1.89935229 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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 -1.8993522931
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.566650 0.000000 1.000000 0.000000
IC 17.566650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28769.23 MHz ( 0.959638 cm-1)
@ Nuclear repulsion energy : 15.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
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 0.40906790 1.03974682 3.46822206
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.19 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
-26.383522 -7.697255 -1.662777 -0.796894 -0.423548
-0.221104
Huckel EWMO eigenvalues for symmetry : 2
-0.749109 -0.290791
Huckel EWMO eigenvalues for symmetry : 3
-0.749109 -0.290791
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:27:10 2019
Host name : nazare070.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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** 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 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.982109928 1.51D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.990670
@ MULPOP B 0.63; F -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.077058209 6.35D-01 -9.49D-02 5 1 1 0
Virial theorem: -V/T = 2.011489
@ MULPOP B 0.34; F -0.34;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.093013470 1.72D-01 -1.60D-02 5 1 1 0
Virial theorem: -V/T = 2.001607
@ MULPOP B 0.40; F -0.40;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.095390646 5.06D-02 -2.38D-03 5 1 1 0
Virial theorem: -V/T = 2.003500
@ MULPOP B 0.38; F -0.38;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.095881983 2.03D-02 -4.91D-04 5 1 1 0
Virial theorem: -V/T = 2.003417
@ MULPOP B 0.38; F -0.38;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.095981846 3.79D-03 -9.99D-05 5 1 1 0
Virial theorem: -V/T = 2.003403
@ MULPOP B 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 7 -124.095984566 4.90D-04 -2.72D-06 5 1 1 0
Virial theorem: -V/T = 2.003421
@ MULPOP B 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 8 -124.095984608 6.14D-05 -4.24D-08 5 1 1 0
Virial theorem: -V/T = 2.003418
@ MULPOP B 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 9 -124.095984609 7.62D-06 -4.68D-10 5 1 1 0
Virial theorem: -V/T = 2.003419
@ MULPOP B 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 10 -124.095984609 9.08D-07 -3.64D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.095984608888 9.08D-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 -26.29381277 -7.78082512 -1.55359823 -0.72123319 -0.44602705
0.16069435 0.19261028 0.38994954 0.52879730 0.64595459
0.78354557 1.00618295 1.14948232 1.61255629 1.81851044
1.94391016 1.99494487 2.41667179 2.48093515 2.68602998
3.11641800 3.65856756 4.07881750 5.03624062 5.68349600
2 B1 -0.63494872 0.04755741 0.28929516 0.61142332 1.02074031
1.14804741 1.80879834 1.88187116 2.09329758 2.41453517
2.97632469 4.08658512 7.40586354 7.51858027 9.09380529
9.18255041
3 B2 -0.63494872 0.04755741 0.28929516 0.61142332 1.02074031
1.14804741 1.80879834 1.88187116 2.09329758 2.41453517
2.97632469 4.08658512 7.40586354 7.51858027 9.09380529
9.18255041
4 A2 0.52879730 1.81851044 1.99494487 2.41667179 7.42241864
8.90268823
E(LUMO) : 0.04755741 au (symmetry 2)
- E(HOMO) : -0.44602705 au (symmetry 1)
------------------------------------------
gap : 0.49358445 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.384 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.095984608888
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -139.095984608888
@ Final gradient norm: 0.000000907611
Date and time (Linux) : Wed Oct 9 16:27:10 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0002 0.9981 -0.0090 0.0117 -0.0060 -0.0023 0.0003
2 B :s 0.0006 -0.0082 0.0938 -0.4906 -0.8407 -0.1741 -0.4111
3 B :s 0.0000 0.0026 -0.0040 -0.0143 -0.0082 0.2196 -1.0820
4 B :s -0.0000 -0.0015 -0.0175 0.1583 -0.0647 -1.1976 4.6347
5 B :pz -0.0005 0.0103 0.1066 -0.2583 0.4700 -0.6226 0.0278
6 B :pz 0.0017 -0.0087 -0.0326 0.0641 -0.0297 0.6247 0.2892
7 B :pz 0.0005 -0.0032 -0.0301 0.1065 -0.0863 -0.9850 -0.3964
8 B :dxx 0.0000 0.0005 -0.0038 0.0044 -0.0064 0.0247 -0.1515
9 B :dyy 0.0000 0.0005 -0.0038 0.0044 -0.0064 0.0247 -0.1515
10 B :dzz -0.0000 0.0008 0.0098 -0.0219 0.0134 0.0371 -0.1366
11 B :dxx -0.0000 0.0015 -0.0057 -0.0039 -0.0036 0.1522 -0.8099
12 B :dyy -0.0000 0.0015 -0.0057 -0.0039 -0.0036 0.1522 -0.8099
13 B :dzz 0.0005 0.0007 0.0041 -0.0140 0.0145 0.1723 -0.8435
14 B :fxxz -0.0001 0.0001 -0.0006 0.0006 -0.0013 -0.0476 -0.0204
15 B :fyyz -0.0001 0.0001 -0.0006 0.0006 -0.0013 -0.0476 -0.0204
16 B :fzzz -0.0001 0.0000 0.0043 -0.0070 0.0013 -0.0461 -0.0173
17 F :s 0.9948 0.0001 -0.0067 0.0024 0.0008 0.0075 -0.0019
18 F :s -0.0179 0.0011 0.9405 0.1828 0.0581 0.2575 -0.0183
19 F :s 0.0064 -0.0004 0.0028 -0.0023 -0.0013 -0.0925 0.0082
20 F :s -0.0008 0.0026 -0.0082 0.0825 0.0244 0.8226 0.0043
21 F :pz -0.0015 -0.0007 -0.0402 0.7792 -0.3613 -0.1895 -0.1290
22 F :pz 0.0003 -0.0002 -0.0149 0.0003 0.0034 -0.0213 0.0657
23 F :pz 0.0013 -0.0010 0.0072 -0.0061 -0.0305 -0.0676 -0.0989
27 F :dxx 0.0027 -0.0002 0.0019 -0.0001 -0.0021 -0.0745 0.0113
28 F :dyy 0.0027 -0.0002 0.0019 -0.0001 -0.0021 -0.0745 0.0113
29 F :dzz 0.0026 -0.0003 0.0063 -0.0142 0.0028 -0.0643 -0.0076
Orbital 8 9 10 11 12 13 14
1 B :s -0.0135 0.0000 -0.2386 0.4310 0.1483 -0.0604 0.0974
2 B :s -0.3386 0.0000 -1.2694 2.5740 0.4778 -0.2508 0.4130
3 B :s -0.2345 -0.0000 0.0533 -1.5018 0.1971 -0.0709 0.8050
4 B :s 1.1053 -0.0000 0.1729 3.3152 -1.2685 -0.2857 -1.1626
5 B :pz -0.6044 -0.0000 -0.4439 -0.1489 -0.1622 -3.2589 -3.9066
6 B :pz -1.2119 0.0000 -0.8933 -0.7260 0.1551 4.4409 8.0074
7 B :pz 1.3751 0.0000 0.0263 -0.0354 -0.4734 0.0523 1.2333
8 B :dxx -0.0331 0.0237 -0.0012 -0.2064 -0.0021 0.0195 0.0931
9 B :dyy -0.0331 -0.0237 -0.0012 -0.2064 -0.0021 0.0195 0.0931
10 B :dzz -0.0230 0.0000 0.0210 -0.2029 0.0975 -0.0955 0.1370
11 B :dxx -0.2643 -0.5118 0.3997 -1.2601 0.3569 -0.0112 0.3068
12 B :dyy -0.2643 0.5118 0.3997 -1.2601 0.3569 -0.0112 0.3068
13 B :dzz 0.1138 0.0000 -0.8715 -1.7966 -0.2517 -0.1601 1.6488
14 B :fxxz 0.0637 -0.0057 0.0333 0.0287 0.0004 -0.3045 -0.2962
15 B :fyyz 0.0637 0.0057 0.0333 0.0287 0.0004 -0.3045 -0.2962
16 B :fzzz 0.1038 -0.0000 -0.0292 -0.0102 0.0527 -0.3822 -0.4030
17 F :s 0.0132 0.0000 -0.0632 -0.0395 0.0287 -0.0527 0.1966
18 F :s 0.1389 0.0000 0.0705 -0.0281 -0.0145 -0.4544 0.9105
19 F :s 0.1055 -0.0000 0.0534 -0.0155 -0.2894 -0.6580 0.8800
20 F :s -0.8656 -0.0000 1.4494 1.2594 1.6186 3.6599 -7.7468
21 F :pz -0.4623 -0.0000 -0.0998 0.0082 -0.2913 -0.0638 0.0591
22 F :pz 0.0616 0.0000 0.2232 0.1003 -1.1114 0.2629 -0.6869
23 F :pz -0.0148 0.0000 -1.2298 -0.8026 1.3820 -0.6648 2.6652
24 F :dxx 0.0092 -0.0013 0.0161 0.0038 -0.0323 -0.0517 0.0554
25 F :dyy 0.0092 0.0013 0.0161 0.0038 -0.0323 -0.0517 0.0554
26 F :dzz 0.0083 -0.0000 0.0027 0.0001 -0.0241 -0.0636 0.0639
27 F :dxx 0.0935 -0.0077 0.0076 -0.0378 -0.2053 -0.4841 0.6754
28 F :dyy 0.0935 0.0077 0.0076 -0.0378 -0.2053 -0.4841 0.6754
29 F :dzz 0.0463 0.0000 0.0494 0.0070 -0.2085 -0.5140 0.7656
30 F :fxxz -0.0059 0.0003 -0.0148 -0.0039 0.0729 -0.0149 0.0379
31 F :fyyz -0.0059 -0.0003 -0.0148 -0.0039 0.0729 -0.0149 0.0379
32 F :fzzz -0.0032 0.0000 -0.0159 -0.0062 0.0751 -0.0184 0.0377
Orbital 15
8 B :dxx 0.0428
9 B :dyy -0.0428
11 B :dxx -0.0485
12 B :dyy 0.0485
14 B :fxxz 0.4461
15 B :fyyz -0.4461
27 F :dxx 0.1703
28 F :dyy -0.1703
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1359 -0.7934 0.2435 -0.1298 0.1282 -4.6336 -0.0305
2 B :px 0.0222 0.2511 1.7909 0.1540 -0.3408 6.9906 -0.2266
3 B :px 0.0098 -0.4408 -1.4219 -0.0974 -0.3758 0.6175 0.0514
4 B :dxz -0.0158 -0.0016 0.0121 0.0480 -0.0333 -0.0145 0.6207
5 B :dxz -0.0290 0.0141 -0.0121 -1.1401 -0.5685 0.0848 -0.4106
6 B :fxxx 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720
7 B :fxyy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720
8 B :fxzz -0.0101 -0.0162 -0.1193 -0.0171 -0.0360 -0.5001 0.4207
9 F :px -0.9317 0.2535 -0.0195 0.2606 -0.2329 -0.0474 -0.2802
10 F :px 0.0009 -0.0536 -0.0405 0.1268 -1.3801 -0.0142 0.1045
11 F :px -0.0334 0.1014 0.0436 0.1653 1.8333 -0.0856 0.1816
13 F :dxz 0.0149 0.0067 -0.0130 -0.0089 0.0379 -0.0143 -0.3713
14 F :fxxx -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102
15 F :fxyy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102
16 F :fxzz -0.0018 0.0038 0.0045 -0.0087 0.0948 0.0011 -0.0052
Orbital 8 9 10 11
1 B :px 0.0000 0.1233 -0.3386 -0.4110
2 B :px 0.0000 0.0478 5.5183 0.3201
3 B :px 0.0000 -0.1563 -0.6181 0.2272
4 B :dxz -0.0000 1.0130 -0.0226 0.2249
5 B :dxz 0.0000 -0.7272 0.1082 0.4142
6 B :fxxx -0.2041 0.0630 -0.8692 -0.0709
7 B :fxyy 0.6123 0.0630 -0.8692 -0.0709
8 B :fxzz -0.0000 -0.4175 -0.7501 0.5413
9 F :px -0.0000 -0.0355 0.0276 -0.1940
10 F :px 0.0000 0.1127 -0.0174 0.3902
11 F :px -0.0000 0.3826 -0.1609 -0.6180
12 F :dxz -0.0000 0.0137 0.0025 0.0021
13 F :dxz -0.0000 0.0606 0.0613 1.1001
14 F :fxxx -0.0007 -0.0135 0.0012 -0.0290
15 F :fxyy 0.0022 -0.0135 0.0012 -0.0290
16 F :fxzz -0.0000 0.0012 -0.0002 -0.0157
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1359 -0.7934 0.2435 -0.1298 0.1282 -4.6336 -0.0305
2 B :py 0.0222 0.2511 1.7909 0.1540 -0.3408 6.9906 -0.2266
3 B :py 0.0098 -0.4408 -1.4219 -0.0974 -0.3758 0.6175 0.0514
4 B :dyz -0.0158 -0.0016 0.0121 0.0480 -0.0333 -0.0145 0.6207
5 B :dyz -0.0290 0.0141 -0.0121 -1.1401 -0.5685 0.0848 -0.4106
6 B :fxxy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720
7 B :fyyy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720
8 B :fyzz -0.0101 -0.0162 -0.1193 -0.0171 -0.0360 -0.5001 0.4207
9 F :py -0.9317 0.2535 -0.0195 0.2606 -0.2329 -0.0474 -0.2802
10 F :py 0.0009 -0.0536 -0.0405 0.1268 -1.3801 -0.0142 0.1045
11 F :py -0.0334 0.1014 0.0436 0.1653 1.8333 -0.0856 0.1816
13 F :dyz 0.0149 0.0067 -0.0130 -0.0089 0.0379 -0.0143 -0.3713
14 F :fxxy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102
15 F :fyyy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102
16 F :fyzz -0.0018 0.0038 0.0045 -0.0087 0.0948 0.0011 -0.0052
Orbital 8 9 10 11
1 B :py 0.0000 0.1233 -0.3386 -0.4110
2 B :py 0.0000 0.0478 5.5183 0.3201
3 B :py 0.0000 -0.1563 -0.6181 0.2272
4 B :dyz -0.0000 1.0130 -0.0226 0.2249
5 B :dyz 0.0000 -0.7272 0.1082 0.4142
6 B :fxxy 0.6123 0.0630 -0.8692 -0.0709
7 B :fyyy -0.2041 0.0630 -0.8692 -0.0709
8 B :fyzz -0.0000 -0.4175 -0.7501 0.5413
9 F :py -0.0000 -0.0355 0.0276 -0.1940
10 F :py 0.0000 0.1127 -0.0174 0.3902
11 F :py -0.0000 0.3826 -0.1609 -0.6180
12 F :dyz -0.0000 0.0137 0.0025 0.0021
13 F :dyz -0.0000 0.0606 0.0613 1.1001
14 F :fxxy 0.0022 -0.0135 0.0012 -0.0290
15 F :fyyy -0.0007 -0.0135 0.0012 -0.0290
16 F :fyzz -0.0000 0.0012 -0.0002 -0.0157
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0475 -0.0856 -1.1928 0.0686 0.0097 -0.0083
2 B :dxy -1.0235 0.0969 0.6108 -0.1424 0.0189 0.0459
3 B :fxyz -0.0114 -0.8921 0.0407 -0.4702 0.0792 0.0644
4 F :dxy -0.0025 0.0063 0.0003 -0.0074 -0.0333 1.1613
5 F :dxy -0.0153 -0.3406 0.0525 0.9602 0.0049 -0.5922
6 F :fxyz 0.0006 0.0110 0.0041 0.0035 1.0020 0.0338
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:27:10 2019
Host name : nazare070.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 -26.2938
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7808
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 : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.4306757390299794
Iter. 1: Coupled cluster CC2 energy : -124.4301648638534061
Iter. 2: Coupled cluster CC2 energy : -124.4364257246387950
Iter. 3: Coupled cluster CC2 energy : -124.4397579126669910
Iter. 4: Coupled cluster CC2 energy : -124.4400821926587071
Iter. 5: Coupled cluster CC2 energy : -124.4401213671513489
Iter. 6: Coupled cluster CC2 energy : -124.4401729803480237
Iter. 7: Coupled cluster CC2 energy : -124.4401831334507449
Iter. 8: Coupled cluster CC2 energy : -124.4401788960401092
Iter. 9: Coupled cluster CC2 energy : -124.4401787013091365
Iter. 10: Coupled cluster CC2 energy : -124.4401787723103325
Iter. 11: Coupled cluster CC2 energy : -124.4401786840205233
Iter. 12: Coupled cluster CC2 energy : -124.4401786574982083
Iter. 13: Coupled cluster CC2 energy : -124.4401786299421815
Iter. 14: Coupled cluster CC2 energy : -124.4401786172796136
Iter. 15: Coupled cluster CC2 energy : -124.4401786096825333
CC2 energy converged to within 0.10D-07 is -124.440178609683
Final 2-norm of the CC vector function: 5.27258497D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0959846089
Total MP2 energy: -124.4306757390
Total CC2 energy: -124.4401786097
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2836166783 7.7176024009
2 0.2911979092 7.9238981894
3 0.3672486480 9.9933440625
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.156561931407822
@@ 1 2 -124.148980700444696
@@ 1 3 -124.072929961640227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0230 %
Double Excitation Contribution : 7.9770 %
||T1||/||T2|| : 3.3965
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 | 82 | | 0.656164 |
| 3 3 | 1 1 | 97 | | -0.656182 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 82 30 | 3351 | -0.060201 |
| 3 1 3 1 | 1 3 1 2 | 97 30 | 4686 | 0.060204 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.097189 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.097193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.056487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1094 %
Double Excitation Contribution : 9.8906 %
||T1||/||T2|| : 3.0184
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 | 55 | | 0.252173 |
| 2 2 | 1 1 | 82 | | 0.616597 |
| 3 3 | 1 1 | 97 | | 0.616477 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.093263 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.156801 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.093248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.189852
Printed all double excitations greater than 0.062899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4716 %
Double Excitation Contribution : 4.5284 %
||T1||/||T2|| : 4.5916
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 | 55 | | 0.868006 |
| 1 1 | 2 3 | 56 | | 0.248113 |
| 2 2 | 1 1 | 82 | | -0.217814 |
| 3 3 | 1 1 | 97 | | -0.217789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.049690 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.045325 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.049270 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.049269 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.061126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042560
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716266433 7.3913369515
2 0.2796141112 7.6086870099
3 0.2821150522 7.6767410776
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.168551966418548
@@ 1 2 -124.160564498501017
@@ 1 3 -124.158063557452607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1531 %
Double Excitation Contribution (+/-): 1.4600 % / 1.3869 %
||T1||/||T2|| : 5.8417
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 | 82 | | 0.662451 |
| 3 3 | 1 1 | 97 | | 0.662548 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.073056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8615 %
Double Excitation Contribution (+/-): 0.9220 % / 2.2165 %
||T1||/||T2|| : 5.5554
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 | 82 | | 0.672627 |
| 3 3 | 1 1 | 97 | | -0.672626 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.082976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1592 %
Double Excitation Contribution (+/-): 0.2863 % / 0.5545 %
||T1||/||T2|| : 10.8596
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 | 55 | | 0.858128 |
| 1 1 | 3 3 | 57 | | 0.435500 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.018475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018339
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
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 0.2159657978 5.8767283015
2 0.4082367944 11.1086882600
3 0.4218517657 11.4791704762
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.224212811834505
@@ 2 2 -124.031941815322369
@@ 2 3 -124.018326843977917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0234 %
Double Excitation Contribution : 3.9766 %
||T1||/||T2|| : 4.9140
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 | 31 | | 0.928023 |
| 2 1 | 2 3 | 32 | | -0.218823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.046238 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.059902 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.043308 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.046050 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052004 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.043308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3996 %
Double Excitation Contribution : 7.6004 %
||T1||/||T2|| : 3.4867
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 | 46 | | -0.578156 |
| 2 1 | 1 2 | 16 | | 0.708975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.061996 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.075822 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | 0.062255 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.063365 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.069213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192249
Printed all double excitations greater than 0.055138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4544 %
Double Excitation Contribution : 7.5456 %
||T1||/||T2|| : 3.5004
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 | 46 | | 0.751127 |
| 1 2 | 3 1 | 48 | | 0.208199 |
| 2 1 | 1 2 | 16 | | 0.497197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | -0.057163 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.098817 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.081897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.192306
Printed all double excitations greater than 0.054939
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
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 0.1115203033 3.0346218214
2 0.3671046698 9.9894262147
3 0.4001251196 10.8879583617
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.328658306344138
@@ 2 2 -124.073073939902116
@@ 2 3 -124.040053490073944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5867 %
Double Excitation Contribution (+/-): 0.0986 % / 0.3147 %
||T1||/||T2|| : 15.5232
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 | 31 | | 0.934939 |
| 2 1 | 2 3 | 32 | | -0.333433 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.013169 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.014622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199586
Printed all double excitations greater than 0.012857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3830 %
Double Excitation Contribution (+/-): 0.7495 % / 1.8675 %
||T1||/||T2|| : 6.1001
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 | 16 | | 0.914288 |
| 2 1 | 2 2 | 17 | | -0.271502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.033700 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045920 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042824 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5919 %
Double Excitation Contribution (+/-): 0.6712 % / 1.7369 %
||T1||/||T2|| : 6.3661
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 | 46 | | -0.920477 |
| 1 2 | 3 1 | 48 | | -0.288529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 11 3 3 | 33 65 | (-) 5025 | -0.033575 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.054650 |
| 2 1 1 1 | 10 12 1 3 | 10 66 | (-) 5080 | 0.031265 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | 0.042431 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.048698 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.031078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031036
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159657978 5.8767283015
2 0.4082367944 11.1086882600
3 0.4218517657 11.4791704762
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.224212811834505
@@ 3 2 -124.031941815322369
@@ 3 3 -124.018326843977917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0234 %
Double Excitation Contribution : 3.9766 %
||T1||/||T2|| : 4.9140
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 | 31 | | 0.928023 |
| 3 1 | 2 3 | 32 | | -0.218823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.046238 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052004 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.043308 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.059902 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.046050 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.043308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3996 %
Double Excitation Contribution : 7.6004 %
||T1||/||T2|| : 3.4867
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 | 52 | | -0.578156 |
| 3 1 | 1 2 | 16 | | 0.708975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.063365 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.061996 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | 0.062255 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.069213 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.075822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192249
Printed all double excitations greater than 0.055138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4544 %
Double Excitation Contribution : 7.5456 %
||T1||/||T2|| : 3.5004
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 | 52 | | 0.751127 |
| 1 3 | 3 1 | 54 | | 0.208199 |
| 3 1 | 1 2 | 16 | | 0.497197 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.081897 |
| 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | -0.057163 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.098817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.192306
Printed all double excitations greater than 0.054939
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1115203033 3.0346218214
2 0.3671046698 9.9894262147
3 0.4001251196 10.8879583617
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.328658306344138
@@ 3 2 -124.073073939902116
@@ 3 3 -124.040053490073959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5867 %
Double Excitation Contribution (+/-): 0.0986 % / 0.3147 %
||T1||/||T2|| : 15.5232
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 | 31 | | 0.934939 |
| 3 1 | 2 3 | 32 | | -0.333433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.014622 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.013169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199586
Printed all double excitations greater than 0.012857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3830 %
Double Excitation Contribution (+/-): 0.7495 % / 1.8675 %
||T1||/||T2|| : 6.1001
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 | 16 | | 0.914288 |
| 3 1 | 2 2 | 17 | | -0.271502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.033700 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045435 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045920 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5919 %
Double Excitation Contribution (+/-): 0.6712 % / 1.7369 %
||T1||/||T2|| : 6.3661
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 | 52 | | -0.920477 |
| 1 3 | 3 1 | 54 | | -0.288529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.031078 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.048698 |
| 1 1 3 1 | 24 19 1 3 | 75 73 | (-) 5691 | -0.033575 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.054650 |
| 1 1 3 1 | 16 20 1 3 | 67 74 | (-) 5761 | 0.031265 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | -0.042431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031036
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2836179225 7.7176362579
2 0.2850024543 7.7553112858
3 0.5650499539 15.3757913923
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.156560687186229
@@ 4 2 -124.155176155344449
@@ 4 3 -123.875128655824227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2464 %
Double Excitation Contribution : 9.7536 %
||T1||/||T2|| : 3.0418
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 | 34 | | 0.649674 |
| 3 2 | 1 1 | 19 | | 0.649942 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.100066 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.092430 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.100031 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.092465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.189996
Printed all double excitations greater than 0.062461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9012 %
Double Excitation Contribution : 9.0988 %
||T1||/||T2|| : 3.1608
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 | 34 | | 0.652227 |
| 3 2 | 1 1 | 19 | | -0.652203 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.088858 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.088861 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.088862 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.088858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.190684
Printed all double excitations greater than 0.060328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3004 %
Double Excitation Contribution : 9.6996 %
||T1||/||T2|| : 3.0512
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 | 35 | | 0.648450 |
| 3 2 | 2 1 | 20 | | 0.648070 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.088473 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.097055 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.097108 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.088427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.190053
Printed all double excitations greater than 0.062288
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2796149757 7.6087105348
2 0.2845098214 7.7419060606
3 0.5659649273 15.4006890854
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.160563633976381
@@ 4 2 -124.155668788320042
@@ 4 3 -123.874213682407841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8616 %
Double Excitation Contribution (+/-): 0.9220 % / 2.2164 %
||T1||/||T2|| : 5.5555
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 | 34 | | 0.672633 |
| 3 2 | 1 1 | 19 | | 0.672616 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.043456 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.039517 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.043457 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.039517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6132 %
Double Excitation Contribution (+/-): 0.9478 % / 2.4389 %
||T1||/||T2|| : 5.3410
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 | 34 | | -0.672608 |
| 3 2 | 1 1 | 19 | | 0.672614 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.049729 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.041845 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.049728 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.041845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3064 %
Double Excitation Contribution (+/-): 1.1889 % / 2.5047 %
||T1||/||T2|| : 5.1063
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 | 35 | | 0.670674 |
| 3 2 | 2 1 | 20 | | 0.670371 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.038565 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.045053 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.038547 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.049494 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.049519 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.045030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038437
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4401786096825333
Iter. 1: Coupled cluster CCSD energy : -124.4293815025347811
Iter. 2: Coupled cluster CCSD energy : -124.4380919714456724
Iter. 3: Coupled cluster CCSD energy : -124.4432473500819754
Iter. 4: Coupled cluster CCSD energy : -124.4425904238339911
Iter. 5: Coupled cluster CCSD energy : -124.4426902415949172
Iter. 6: Coupled cluster CCSD energy : -124.4425928948600273
Iter. 7: Coupled cluster CCSD energy : -124.4425654926463665
Iter. 8: Coupled cluster CCSD energy : -124.4425624036715021
Iter. 9: Coupled cluster CCSD energy : -124.4425633673371578
Iter. 10: Coupled cluster CCSD energy : -124.4425623992997032
Iter. 11: Coupled cluster CCSD energy : -124.4425626446174533
Iter. 12: Coupled cluster CCSD energy : -124.4425625088760938
Iter. 13: Coupled cluster CCSD energy : -124.4425625079519051
CCSD energy converged to within 0.10D-07 is -124.442562507952
Final 2-norm of the CC vector function: 1.47980131D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0959846089
Total RSTAR energy: -124.4401786097
Total CCSD energy: -124.4425625080
+--------------------------------------------+
! 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: 13665
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 0.3070099820 8.3541665755
2 0.3300957596 8.9823625404
3 0.3804671753 10.3530384874
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.135552525987094
@@ 1 2 -124.112466748357605
@@ 1 3 -124.062095332612898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6339 %
Double Excitation Contribution : 8.3661 %
||T1||/||T2|| : 3.3095
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 | 82 | | 0.654518 |
| 3 3 | 1 1 | 97 | | -0.654518 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.058627 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.058627 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.062999 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.062999 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.062116 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.062116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.191451
Printed all double excitations greater than 0.057848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2287 %
Double Excitation Contribution : 6.7713 %
||T1||/||T2|| : 3.7106
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 | 55 | | 0.514649 |
| 1 1 | 3 3 | 57 | | 0.198296 |
| 2 2 | 1 1 | 82 | | 0.533925 |
| 3 3 | 1 1 | 97 | | 0.533925 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.053331 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.053331 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.075144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.193110
Printed all double excitations greater than 0.052043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0009 %
Double Excitation Contribution : 9.9991 %
||T1||/||T2|| : 3.0002
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 | 55 | | 0.664578 |
| 1 1 | 2 3 | 56 | | 0.313218 |
| 2 2 | 1 1 | 82 | | -0.391773 |
| 3 3 | 1 1 | 97 | | -0.391773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.067625 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.104550 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.099445 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.104550 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.099445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.189738
Printed all double excitations greater than 0.063243
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2878961808 7.8340535883
2 0.2916827352 7.9370909755
3 0.3020812290 8.2200483847
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.154666327153905
@@ 1 2 -124.150879772730150
@@ 1 3 -124.140481278961531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9877 %
Double Excitation Contribution (+/-): 0.2190 % / 0.7934 %
||T1||/||T2|| : 9.8884
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 | 55 | | 0.866340 |
| 1 1 | 3 3 | 57 | | 0.445094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.020331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6021 %
Double Excitation Contribution (+/-): 0.9866 % / 1.4114 %
||T1||/||T2|| : 6.3798
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 | 82 | | 0.669874 |
| 3 3 | 1 1 | 97 | | 0.669874 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.032565 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.032565 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.041938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4522 %
Double Excitation Contribution (+/-): 0.7147 % / 1.8331 %
||T1||/||T2|| : 6.1846
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 | 82 | | 0.674107 |
| 3 3 | 1 1 | 97 | | -0.674109 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.050281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.197436
Printed all double excitations greater than 0.031924
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2188548915 5.9553445376
2 0.4144966356 11.2790272050
3 0.4299490424 11.6995085846
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.223707616495929
@@ 2 2 -124.028065872352713
@@ 2 3 -124.012613465508110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0093 %
Double Excitation Contribution : 5.9907 %
||T1||/||T2|| : 3.9614
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 | 31 | | 0.920126 |
| 2 1 | 2 3 | 32 | | -0.225790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.051644 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.057828 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.085638 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.079646 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063316 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.063316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.193917
Printed all double excitations greater than 0.048952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1538 %
Double Excitation Contribution : 10.8462 %
||T1||/||T2|| : 2.8670
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 | 46 | | -0.583803 |
| 1 2 | 3 1 | 48 | | -0.204492 |
| 2 1 | 1 2 | 16 | | 0.678541 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.123646 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.092984 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.109052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2253 %
Double Excitation Contribution : 8.7747 %
||T1||/||T2|| : 3.2244
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 | 46 | | 0.717960 |
| 1 2 | 3 1 | 48 | | 0.256136 |
| 2 1 | 1 2 | 16 | | 0.504301 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065146 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.067034 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.075034 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.073135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.191024
Printed all double excitations greater than 0.059244
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1196431793 3.2556565209
2 0.3760509123 10.2328658567
3 0.4051620528 11.0250202863
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.322919328619633
@@ 2 2 -124.066511595668032
@@ 2 3 -124.037400455143029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4109 %
Double Excitation Contribution (+/-): 0.0849 % / 0.5042 %
||T1||/||T2|| : 12.9900
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 | 31 | | 0.933943 |
| 2 1 | 2 3 | 32 | | -0.333382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.020655 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2194 %
Double Excitation Contribution (+/-): 0.5198 % / 2.2608 %
||T1||/||T2|| : 5.9130
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 | 16 | | 0.902001 |
| 2 1 | 2 2 | 17 | | -0.271595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.044139 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.049565 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.040975 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.033350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7322 %
Double Excitation Contribution (+/-): 0.3777 % / 1.8901 %
||T1||/||T2|| : 6.5647
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 | 46 | | -0.890987 |
| 1 2 | 3 1 | 48 | | -0.339283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.038813 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.031682 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.038090 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.041714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030118
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2188548915 5.9553445376
2 0.4144966356 11.2790272050
3 0.4299490424 11.6995085846
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.223707616495943
@@ 3 2 -124.028065872352698
@@ 3 3 -124.012613465508110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0093 %
Double Excitation Contribution : 5.9907 %
||T1||/||T2|| : 3.9614
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 | 31 | | 0.920126 |
| 3 1 | 2 3 | 32 | | -0.225790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.051644 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.057828 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.085638 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.079646 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063316 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.063316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.193917
Printed all double excitations greater than 0.048952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1538 %
Double Excitation Contribution : 10.8462 %
||T1||/||T2|| : 2.8670
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 | 52 | | -0.583803 |
| 1 3 | 3 1 | 54 | | -0.204492 |
| 3 1 | 1 2 | 16 | | 0.678541 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.123646 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.092984 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.109052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.188843
Printed all double excitations greater than 0.065867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2253 %
Double Excitation Contribution : 8.7747 %
||T1||/||T2|| : 3.2244
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 | 52 | | 0.717960 |
| 1 3 | 3 1 | 54 | | 0.256136 |
| 3 1 | 1 2 | 16 | | 0.504301 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065146 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.075034 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.073135 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.067034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.191024
Printed all double excitations greater than 0.059244
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1196431793 3.2556565209
2 0.3760509123 10.2328658567
3 0.4051620528 11.0250202863
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.322919328619633
@@ 3 2 -124.066511595668032
@@ 3 3 -124.037400455143029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4109 %
Double Excitation Contribution (+/-): 0.0849 % / 0.5042 %
||T1||/||T2|| : 12.9900
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 | 31 | | 0.933943 |
| 3 1 | 2 3 | 32 | | -0.333382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.020655 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2194 %
Double Excitation Contribution (+/-): 0.5198 % / 2.2608 %
||T1||/||T2|| : 5.9130
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 | 16 | | 0.902001 |
| 3 1 | 2 2 | 17 | | -0.271595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.044139 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.049565 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.040975 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.033350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7322 %
Double Excitation Contribution (+/-): 0.3777 % / 1.8901 %
||T1||/||T2|| : 6.5647
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 | 52 | | -0.890987 |
| 1 3 | 3 1 | 54 | | -0.339283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.038090 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.041714 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.031682 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.038813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030118
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.3070079968 8.3541125555
2 0.3103052152 8.4438344323
3 0.4188628503 11.3978379516
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.135554511188147
@@ 4 2 -124.132257292781915
@@ 4 3 -124.023699657622956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1895 %
Double Excitation Contribution : 9.8105 %
||T1||/||T2|| : 3.0320
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 | 34 | | 0.649339 |
| 3 2 | 1 1 | 19 | | 0.649339 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.123293 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.066083 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.066083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.189936
Printed all double excitations greater than 0.062644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6922 %
Double Excitation Contribution : 7.3078 %
||T1||/||T2|| : 3.5615
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 | 34 | | 0.658686 |
| 3 2 | 1 1 | 19 | | -0.658686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.056568 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.056568 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.056568 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.056568 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.059609 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.056587 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.059609 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.056587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192554
Printed all double excitations greater than 0.054066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1277 %
Double Excitation Contribution : 89.8723 %
||T1||/||T2|| : 0.3357
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 | 34 | | 0.106936 |
| 3 2 | 1 1 | 19 | | 0.106936 |
| 4 1 | 1 3 | 13 | | 0.271660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.841097 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.274181 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.274181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.063648
Printed all double excitations greater than 0.189602
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.3020825483 8.2200842847
2 0.3060284790 8.3274585211
3 0.3986391730 10.8475236990
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.140479959659601
@@ 4 2 -124.136534028958991
@@ 4 3 -124.043923334903724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4522 %
Double Excitation Contribution (+/-): 0.7147 % / 1.8331 %
||T1||/||T2|| : 6.1847
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 | 34 | | 0.674111 |
| 3 2 | 1 1 | 19 | | 0.674111 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.010584 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.010076 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.014415 |
| 1 2 3 1 | 7 1 1 1 | 58 1 | (-) 58 | 0.007336 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.007668 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.014876 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.014876 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.007668 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.010584 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.010076 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.014415 |
| 3 1 1 2 | 1 19 1 1 | 1 64 | (-) 4915 | 0.007336 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.008843 |
| 4 1 1 1 | 5 16 2 2 | 11 43 | (+) 8111 | -0.007657 |
| 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | 0.010476 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.015629 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.021845 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.011058 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.014000 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027669 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.017702 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.008370 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007879 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.007352 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.012399 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | -0.008157 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.006738 |
| 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | 0.008480 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | -0.009765 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.011058 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.014000 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022611 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.014399 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.016036 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027669 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.017702 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | -0.008550 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.006445 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007852 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | -0.009765 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.021816 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022611 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010473 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.014399 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | -0.008550 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.006965 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.008573 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.031550 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.031053 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.030034 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.029449 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.009828 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.011176 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.008788 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.012220 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.021816 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.006965 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007852 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.008573 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.031550 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.031053 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.030034 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.029449 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.009828 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.011176 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.008788 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.012220 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.012679 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.016036 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.006445 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.008843 |
| 2 1 3 1 | 11 23 1 3 | 44 77 | (+) 9776 | -0.007657 |
| 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | 0.010476 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.015629 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.021845 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.008370 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007879 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.007352 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.012399 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | -0.008157 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | 0.006738 |
| 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | 0.008480 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010473 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.012679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197436
Printed all double excitations greater than 0.006385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4976 %
Double Excitation Contribution (+/-): 0.7370 % / 2.7654 %
||T1||/||T2|| : 5.2490
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 | 34 | | -0.671989 |
| 3 2 | 1 1 | 19 | | 0.671989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.074189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0423 %
Double Excitation Contribution (+/-): 2.4772 % / 84.4805 %
||T1||/||T2|| : 0.3873
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 | 34 | | -0.247921 |
| 3 2 | 1 1 | 19 | | 0.247921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.809229 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.280454 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.280454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.072228
Printed all double excitations greater than 0.186502
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4425625079519051
Iter. 1: Coupled cluster CC3 energy : -124.4577226571570066
Iter. 2: Coupled cluster CC3 energy : -124.4568303230907134
Iter. 3: Coupled cluster CC3 energy : -124.4577451235916641
Iter. 4: Coupled cluster CC3 energy : -124.4581417450390290
Iter. 5: Coupled cluster CC3 energy : -124.4581161535547835
Iter. 6: Coupled cluster CC3 energy : -124.4580902162868341
Iter. 7: Coupled cluster CC3 energy : -124.4580975981463098
Iter. 8: Coupled cluster CC3 energy : -124.4580962789536045
Iter. 9: Coupled cluster CC3 energy : -124.4580962859925108
CC3 energy converged to within 0.10D-07 is -124.458096285993
Final 2-norm of the CC vector function: 6.42063447D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0959846089
Total RSTAR energy: -124.4425625080
Total CC3 energy: -124.4580962860
+--------------------------------------------+
! 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: 13665
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= 0.380467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2916168755 7.9352988414
2 0.3074601284 8.3664156832
3 0.3696752779 10.0593760209
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.166479410489927
@@ 1 2 -124.150636157591578
@@ 1 3 -124.088421008053416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8133 %
Double Excitation Contribution : 14.1867 %
||T1||/||T2|| : 2.4594
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 | 82 | | 0.630440 |
| 3 3 | 1 1 | 97 | | -0.630440 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.089986 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.078099 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.089986 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.078099 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.108379 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.108379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.185271
Printed all double excitations greater than 0.075330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3620 %
Double Excitation Contribution : 14.6380 %
||T1||/||T2|| : 2.4149
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 | 55 | | 0.442671 |
| 2 2 | 1 1 | 82 | | 0.530957 |
| 3 3 | 1 1 | 97 | | 0.530957 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.087478 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.087478 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.098496 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.176067 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.098496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9086
Printed all single excitations greater than 0.184783
Printed all double excitations greater than 0.076519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9021 %
Double Excitation Contribution : 14.0979 %
||T1||/||T2|| : 2.4684
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 | 55 | | 0.755968 |
| 1 1 | 2 3 | 56 | | 0.343501 |
| 2 2 | 1 1 | 82 | | -0.249236 |
| 3 3 | 1 1 | 97 | | -0.249236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078791 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.088134 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.137262 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.119546 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.137262 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.119546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.185367
Printed all double excitations greater than 0.075094
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= 0.369675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291733 7.938454
2 0.307666 8.372024
3 0.369744 10.061246
Converged root to diff. -0.000069 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.088352272729040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8599 %
Double Excitation Contribution : 14.1401 %
||T1||/||T2|| : 2.4642
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 | 82 | | 0.630621 |
| 3 3 | 1 1 | 97 | | -0.630621 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.089775 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.077954 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.089775 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.077954 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.108000 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.108000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.185321
Printed all double excitations greater than 0.075207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4466 %
Double Excitation Contribution : 14.5534 %
||T1||/||T2|| : 2.4231
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 | 55 | | 0.442964 |
| 2 2 | 1 1 | 82 | | 0.531238 |
| 3 3 | 1 1 | 97 | | 0.531238 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.087232 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.087232 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.098058 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.175052 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.098058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9087
Printed all single excitations greater than 0.184875
Printed all double excitations greater than 0.076298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9241 %
Double Excitation Contribution : 14.0759 %
||T1||/||T2|| : 2.4707
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 | 55 | | 0.755484 |
| 1 1 | 2 3 | 56 | | 0.343489 |
| 2 2 | 1 1 | 82 | | -0.250138 |
| 3 3 | 1 1 | 97 | | -0.250138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078721 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.087814 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.137164 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.119500 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.137164 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.119500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.185391
Printed all double excitations greater than 0.075036
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= 0.307666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292384 7.956169
2 0.308793 8.402693
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= 0.308793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292371 7.955811
2 0.308774 8.402168
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.149322298463304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1205 %
Double Excitation Contribution : 13.8795 %
||T1||/||T2|| : 2.4910
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 | 82 | | 0.631688 |
| 3 3 | 1 1 | 97 | | -0.631688 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.088504 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.077205 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.088504 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.077205 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.106031 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.106031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.185602
Printed all double excitations greater than 0.074511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8986 %
Double Excitation Contribution : 14.1014 %
||T1||/||T2|| : 2.4681
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 | 55 | | 0.444308 |
| 2 2 | 1 1 | 82 | | 0.532802 |
| 3 3 | 1 1 | 97 | | 0.532802 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.085773 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.085773 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.095759 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.169747 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.095759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.185363
Printed all double excitations greater than 0.075104
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292538 7.960372
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292538 7.960362
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.165558349403071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1901 %
Double Excitation Contribution : 13.8099 %
||T1||/||T2|| : 2.4982
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 | 82 | | 0.631969 |
| 3 3 | 1 1 | 97 | | -0.631969 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.088199 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.077014 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.088199 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.077014 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.105521 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.105521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.185677
Printed all double excitations greater than 0.074323
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.302081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2819243011 7.6715504753
2 0.2829985323 7.7007817933
3 0.2902017336 7.8967908715
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.176171984892932
@@ 1 2 -124.175097753690963
@@ 1 3 -124.167894552389669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8523 %
Double Excitation Contribution (+/-): 2.1353 % / 2.0124 %
||T1||/||T2|| : 4.8072
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 | 55 | | 0.322331 |
| 2 2 | 1 1 | 82 | | 0.617483 |
| 3 3 | 1 1 | 97 | | 0.617483 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.048502 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.048502 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.081609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.195808
Printed all double excitations greater than 0.040732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2955 %
Double Excitation Contribution (+/-): 0.8661 % / 1.8384 %
||T1||/||T2|| : 5.9979
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 | 55 | | -0.720033 |
| 1 1 | 3 3 | 57 | | -0.362641 |
| 2 2 | 1 1 | 82 | | 0.381320 |
| 3 3 | 1 1 | 97 | | 0.381320 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.042108 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.042108 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0076 %
Double Excitation Contribution (+/-): 1.3527 % / 3.6396 %
||T1||/||T2|| : 4.3624
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 | 82 | | 0.663020 |
| 3 3 | 1 1 | 97 | | -0.663020 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.046013 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.047045 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.046013 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.047045 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.097080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.194944
Printed all double excitations greater than 0.044687
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= 0.290202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281985 7.673216
2 0.283054 7.702302
3 0.290280 7.898931
Converged root to diff. -0.000079 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.167815916556521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8647 %
Double Excitation Contribution (+/-): 2.1255 % / 2.0099 %
||T1||/||T2|| : 4.8147
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 | 55 | | 0.320660 |
| 2 2 | 1 1 | 82 | | 0.618036 |
| 3 3 | 1 1 | 97 | | 0.618036 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.048417 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.048417 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.081248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.195821
Printed all double excitations greater than 0.040671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2989 %
Double Excitation Contribution (+/-): 0.8642 % / 1.8370 %
||T1||/||T2|| : 6.0018
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 | 55 | | -0.719132 |
| 1 1 | 3 3 | 57 | | -0.362252 |
| 2 2 | 1 1 | 82 | | 0.382295 |
| 3 3 | 1 1 | 97 | | 0.382295 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.042069 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.042069 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0287 %
Double Excitation Contribution (+/-): 1.3477 % / 3.6236 %
||T1||/||T2|| : 4.3721
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 | 82 | | 0.663108 |
| 3 3 | 1 1 | 97 | | -0.663108 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.045912 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.046963 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.045912 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.046963 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.096633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044593
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= 0.283054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282029 7.674393
2 0.283089 7.703237
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.175007544257966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8777 %
Double Excitation Contribution (+/-): 2.1167 % / 2.0057 %
||T1||/||T2|| : 4.8227
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 | 55 | | 0.321311 |
| 2 2 | 1 1 | 82 | | 0.617898 |
| 3 3 | 1 1 | 97 | | 0.617898 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.048345 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.048345 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.080969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2835 %
Double Excitation Contribution (+/-): 0.8732 % / 1.8432 %
||T1||/||T2|| : 5.9844
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 | 55 | | -0.715801 |
| 1 1 | 3 3 | 57 | | -0.360616 |
| 2 2 | 1 1 | 82 | | 0.385791 |
| 3 3 | 1 1 | 97 | | 0.385791 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.042184 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.042184 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032963
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282021 7.674185
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.176075150290288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8777 %
Double Excitation Contribution (+/-): 2.1167 % / 2.0057 %
||T1||/||T2|| : 4.8227
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 | 55 | | 0.321311 |
| 2 2 | 1 1 | 82 | | 0.617898 |
| 3 3 | 1 1 | 97 | | 0.617898 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.048345 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.048345 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.080969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040607
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.429949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2163739461 5.8878345805
2 0.3943293709 10.7302480160
3 0.4199981757 11.4287317252
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.241722339885953
@@ 2 2 -124.063766915122898
@@ 2 3 -124.038098110338169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5718 %
Double Excitation Contribution : 7.4282 %
||T1||/||T2|| : 3.5302
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 | 31 | | 0.914735 |
| 2 1 | 2 3 | 32 | | -0.217340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059633 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.066109 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066372 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090298 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082274 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065916 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.057044 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192428
Printed all double excitations greater than 0.054509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1472 %
Double Excitation Contribution : 26.8528 %
||T1||/||T2|| : 1.6505
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 | 46 | | -0.299098 |
| 2 1 | 1 2 | 16 | | 0.744808 |
| 2 1 | 2 2 | 17 | | -0.184189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156087 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.120782 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.281203 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.163705 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.122667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9154
Printed all single excitations greater than 0.171052
Printed all double excitations greater than 0.103639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9994 %
Double Excitation Contribution : 17.0006 %
||T1||/||T2|| : 2.2096
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 | 46 | | 0.783360 |
| 1 2 | 3 1 | 48 | | 0.306562 |
| 2 1 | 1 2 | 16 | | 0.259848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.119999 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.102135 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.127139 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.113485 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.093464 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.150125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.182208
Printed all double excitations greater than 0.082464
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= 0.419998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216408 5.888749
2 0.394508 10.735118
3 0.420073 11.430769
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.038023257368621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5811 %
Double Excitation Contribution : 7.4189 %
||T1||/||T2|| : 3.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.914773 |
| 2 1 | 2 3 | 32 | | -0.217375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059581 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.066060 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066209 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090288 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082284 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065904 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.056874 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192438
Printed all double excitations greater than 0.054475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2934 %
Double Excitation Contribution : 26.7066 %
||T1||/||T2|| : 1.6566
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 | 46 | | -0.300724 |
| 2 1 | 1 2 | 16 | | 0.745062 |
| 2 1 | 2 2 | 17 | | -0.184221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156057 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.120831 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.279946 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.162672 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.122041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9155
Printed all single excitations greater than 0.171223
Printed all double excitations greater than 0.103357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0831 %
Double Excitation Contribution : 16.9169 %
||T1||/||T2|| : 2.2161
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 | 46 | | 0.783413 |
| 1 2 | 3 1 | 48 | | 0.306310 |
| 2 1 | 1 2 | 16 | | 0.261334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.119654 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.101741 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.126792 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.113268 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.093018 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.149054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.182300
Printed all double excitations greater than 0.082260
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= 0.394508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216492 5.891044
2 0.394948 10.747079
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= 0.394948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216491 5.891008
2 0.394940 10.746862
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.063156365232132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6041 %
Double Excitation Contribution : 7.3959 %
||T1||/||T2|| : 3.5385
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 | 31 | | 0.914866 |
| 2 1 | 2 3 | 32 | | -0.217465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059457 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065946 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.065802 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090268 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082291 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065873 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.056444 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192462
Printed all double excitations greater than 0.054391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6492 %
Double Excitation Contribution : 26.3508 %
||T1||/||T2|| : 1.6718
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 | 46 | | -0.304909 |
| 2 1 | 1 2 | 16 | | 0.745594 |
| 2 1 | 2 2 | 17 | | -0.184267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156526 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.121108 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.276601 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.160023 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.120307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.171638
Printed all double excitations greater than 0.102666
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217030 5.905690
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217029 5.905655
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.241067460553012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7483 %
Double Excitation Contribution : 7.2517 %
||T1||/||T2|| : 3.5763
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 | 31 | | 0.915404 |
| 2 1 | 2 3 | 32 | | -0.218313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.058651 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065252 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.063307 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090058 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082243 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065681 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.192612
Printed all double excitations greater than 0.053858
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.405162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1208419074 3.2882755711
2 0.3614940157 9.8367525517
3 0.3993447488 10.8667233905
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.337254378587545
@@ 2 2 -124.096602270258671
@@ 2 3 -124.058751537241193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1890 %
Double Excitation Contribution (+/-): 0.1286 % / 0.6824 %
||T1||/||T2|| : 11.0589
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 | 31 | | 0.935461 |
| 2 1 | 2 3 | 32 | | -0.326364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024140 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5062 %
Double Excitation Contribution (+/-): 1.9620 % / 6.5318 %
||T1||/||T2|| : 3.2823
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 | 16 | | 0.893175 |
| 2 1 | 2 2 | 17 | | -0.273893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.065253 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065346 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.098985 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.120528 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.100570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191318
Printed all double excitations greater than 0.058288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6767 %
Double Excitation Contribution (+/-): 1.8090 % / 6.5143 %
||T1||/||T2|| : 3.3188
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 | 46 | | -0.870131 |
| 1 2 | 3 1 | 48 | | -0.366584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.062945 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.071534 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.057750 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.095214 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.084008 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.113060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057700
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= 0.399345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120848 3.288432
2 0.361588 9.839323
3 0.399410 10.868511
Converged root to diff. -0.000066 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.058685857055849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1894 %
Double Excitation Contribution (+/-): 0.1285 % / 0.6821 %
||T1||/||T2|| : 11.0620
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 | 31 | | 0.935459 |
| 2 1 | 2 3 | 32 | | -0.326377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024149 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5694 %
Double Excitation Contribution (+/-): 1.9423 % / 6.4882 %
||T1||/||T2|| : 3.2957
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 | 16 | | 0.893427 |
| 2 1 | 2 2 | 17 | | -0.273972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.065192 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065300 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.098184 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.119734 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.099820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8521 %
Double Excitation Contribution (+/-): 1.7591 % / 6.3888 %
||T1||/||T2|| : 3.3575
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 | 46 | | -0.871001 |
| 1 2 | 3 1 | 48 | | -0.366686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.062885 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.070895 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.057721 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.057547 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.093151 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.082192 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.110607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057089
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= 0.361588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120901 3.289893
2 0.362158 9.854809
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= 0.362158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120901 3.289889
2 0.362159 9.854852
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.095937113169825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1944 %
Double Excitation Contribution (+/-): 0.1274 % / 0.6781 %
||T1||/||T2|| : 11.0966
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 | 31 | | 0.935426 |
| 2 1 | 2 3 | 32 | | -0.326535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024101 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9515 %
Double Excitation Contribution (+/-): 1.8241 % / 6.2245 %
||T1||/||T2|| : 3.3800
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 | 16 | | 0.894957 |
| 2 1 | 2 2 | 17 | | -0.274491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.064829 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065038 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.056745 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.093236 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.114731 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.095203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191783
Printed all double excitations greater than 0.056740
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121189 3.297722
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121189 3.297721
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 -124.336907272404375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2206 %
Double Excitation Contribution (+/-): 0.1220 % / 0.6574 %
||T1||/||T2|| : 11.2826
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 | 31 | | 0.935253 |
| 2 1 | 2 3 | 32 | | -0.327363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023899 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017657
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.429949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2163739461 5.8878345805
2 0.3943293709 10.7302480160
3 0.4199981757 11.4287317252
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.241722339885953
@@ 3 2 -124.063766915122898
@@ 3 3 -124.038098110338169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5718 %
Double Excitation Contribution : 7.4282 %
||T1||/||T2|| : 3.5302
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 | 31 | | 0.914735 |
| 3 1 | 2 3 | 32 | | -0.217340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059633 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.066109 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.057044 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090298 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082274 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065916 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066372 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192428
Printed all double excitations greater than 0.054509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1472 %
Double Excitation Contribution : 26.8528 %
||T1||/||T2|| : 1.6505
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 | 52 | | -0.299098 |
| 3 1 | 1 2 | 16 | | 0.744808 |
| 3 1 | 2 2 | 17 | | -0.184189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156087 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.120782 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.163705 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.281203 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.122667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9154
Printed all single excitations greater than 0.171052
Printed all double excitations greater than 0.103639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9994 %
Double Excitation Contribution : 17.0006 %
||T1||/||T2|| : 2.2096
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 | 52 | | 0.783360 |
| 1 3 | 3 1 | 54 | | 0.306562 |
| 3 1 | 1 2 | 16 | | 0.259848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.127139 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.113485 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.102135 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.093464 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.119999 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.150125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.182208
Printed all double excitations greater than 0.082464
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= 0.419998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216408 5.888749
2 0.394508 10.735118
3 0.420073 11.430769
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.038023257368607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5811 %
Double Excitation Contribution : 7.4189 %
||T1||/||T2|| : 3.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.914773 |
| 3 1 | 2 3 | 32 | | -0.217375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059581 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.066060 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.056874 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090288 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082284 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065904 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066209 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.192438
Printed all double excitations greater than 0.054475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2934 %
Double Excitation Contribution : 26.7066 %
||T1||/||T2|| : 1.6566
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 | 52 | | -0.300724 |
| 3 1 | 1 2 | 16 | | 0.745062 |
| 3 1 | 2 2 | 17 | | -0.184221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156057 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.120831 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.162672 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.279946 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.122041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9155
Printed all single excitations greater than 0.171223
Printed all double excitations greater than 0.103357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0831 %
Double Excitation Contribution : 16.9169 %
||T1||/||T2|| : 2.2161
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 | 52 | | 0.783413 |
| 1 3 | 3 1 | 54 | | 0.306310 |
| 3 1 | 1 2 | 16 | | 0.261334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.126792 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.113268 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.101741 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.093018 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.119654 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.149054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.182300
Printed all double excitations greater than 0.082260
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= 0.394508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216492 5.891044
2 0.394948 10.747079
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= 0.394948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216491 5.891008
2 0.394940 10.746862
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.063156365232132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6041 %
Double Excitation Contribution : 7.3959 %
||T1||/||T2|| : 3.5385
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 | 31 | | 0.914866 |
| 3 1 | 2 3 | 32 | | -0.217465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059457 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065946 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.056444 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090268 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082291 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065873 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.065802 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192462
Printed all double excitations greater than 0.054391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6492 %
Double Excitation Contribution : 26.3508 %
||T1||/||T2|| : 1.6718
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 | 52 | | -0.304909 |
| 3 1 | 1 2 | 16 | | 0.745594 |
| 3 1 | 2 2 | 17 | | -0.184267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156526 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.121108 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.160023 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.276601 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.120307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.171638
Printed all double excitations greater than 0.102666
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217030 5.905690
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217029 5.905655
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.241067460553012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7483 %
Double Excitation Contribution : 7.2517 %
||T1||/||T2|| : 3.5763
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 | 31 | | 0.915404 |
| 3 1 | 2 3 | 32 | | -0.218313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.058651 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065252 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090058 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082243 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065681 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.063307 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.192612
Printed all double excitations greater than 0.053858
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.405162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1208419074 3.2882755711
2 0.3614940157 9.8367525517
3 0.3993447488 10.8667233905
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.337254378587545
@@ 3 2 -124.096602270258671
@@ 3 3 -124.058751537241193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1890 %
Double Excitation Contribution (+/-): 0.1286 % / 0.6824 %
||T1||/||T2|| : 11.0589
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 | 31 | | 0.935461 |
| 3 1 | 2 3 | 32 | | -0.326364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024140 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5062 %
Double Excitation Contribution (+/-): 1.9620 % / 6.5318 %
||T1||/||T2|| : 3.2823
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 | 16 | | 0.893175 |
| 3 1 | 2 2 | 17 | | -0.273893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.065253 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065346 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.120528 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.098985 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.100570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191318
Printed all double excitations greater than 0.058288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6767 %
Double Excitation Contribution (+/-): 1.8090 % / 6.5143 %
||T1||/||T2|| : 3.3188
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 | 52 | | -0.870131 |
| 1 3 | 3 1 | 54 | | -0.366584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.057750 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.084008 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.071534 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.062945 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.095214 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.113060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057700
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= 0.399345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120848 3.288432
2 0.361588 9.839323
3 0.399410 10.868511
Converged root to diff. -0.000066 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.058685857055849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1894 %
Double Excitation Contribution (+/-): 0.1285 % / 0.6821 %
||T1||/||T2|| : 11.0620
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 | 31 | | 0.935459 |
| 3 1 | 2 3 | 32 | | -0.326377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024149 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5694 %
Double Excitation Contribution (+/-): 1.9423 % / 6.4882 %
||T1||/||T2|| : 3.2957
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 | 16 | | 0.893427 |
| 3 1 | 2 2 | 17 | | -0.273972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.065192 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065300 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.119734 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.098184 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.099820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8521 %
Double Excitation Contribution (+/-): 1.7591 % / 6.3888 %
||T1||/||T2|| : 3.3575
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 | 52 | | -0.871001 |
| 1 3 | 3 1 | 54 | | -0.366686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.057721 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.057547 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.082192 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.070895 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.062885 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.093151 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.110607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057089
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= 0.361588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120901 3.289893
2 0.362158 9.854809
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= 0.362158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120901 3.289889
2 0.362159 9.854852
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.095937113169811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1944 %
Double Excitation Contribution (+/-): 0.1274 % / 0.6781 %
||T1||/||T2|| : 11.0966
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 | 31 | | 0.935426 |
| 3 1 | 2 3 | 32 | | -0.326535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024101 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9515 %
Double Excitation Contribution (+/-): 1.8241 % / 6.2245 %
||T1||/||T2|| : 3.3800
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 | 16 | | 0.894957 |
| 3 1 | 2 2 | 17 | | -0.274491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.064829 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065038 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.056745 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.114731 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.093236 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.095203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191783
Printed all double excitations greater than 0.056740
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121189 3.297722
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121189 3.297721
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 -124.336907272404375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2206 %
Double Excitation Contribution (+/-): 0.1220 % / 0.6574 %
||T1||/||T2|| : 11.2826
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 | 31 | | 0.935253 |
| 3 1 | 2 3 | 32 | | -0.327363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023899 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017657
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.418863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2911818300 7.9234606514
2 0.2950056248 8.0275114010
3 0.3788224820 10.3082841058
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.166914455982223
@@ 4 2 -124.163090661176142
@@ 4 3 -124.079273803965549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7292 %
Double Excitation Contribution : 17.2708 %
||T1||/||T2|| : 2.1886
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 | 34 | | 0.618928 |
| 3 2 | 1 1 | 19 | | 0.618928 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.142768 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110872 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.104862 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.110872 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.104862 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.089259 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.089259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.181911
Printed all double excitations greater than 0.083116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4871 %
Double Excitation Contribution : 14.5129 %
||T1||/||T2|| : 2.4270
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 | 34 | | 0.629638 |
| 3 2 | 1 1 | 19 | | -0.629638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.104680 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.104680 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.104680 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.104680 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.091099 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.078414 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.091099 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.078414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.184919
Printed all double excitations greater than 0.076191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8210 %
Double Excitation Contribution : 92.1790 %
||T1||/||T2|| : 0.2913
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 | 34 | | 0.110535 |
| 3 2 | 1 1 | 19 | | 0.110535 |
| 4 1 | 1 3 | 13 | | 0.221547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.861909 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.269434 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.269434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.055932
Printed all double excitations greater than 0.192020
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= 0.378822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291637 7.935835
2 0.295423 8.038861
3 0.379640 10.330524
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= 0.379640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291629 7.935623
2 0.295411 8.038548
3 0.379623 10.330077
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.078472924829057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9723 %
Double Excitation Contribution : 17.0277 %
||T1||/||T2|| : 2.2074
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 | 34 | | 0.619913 |
| 3 2 | 1 1 | 19 | | 0.619913 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.141911 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.109534 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.103485 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.109534 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.103485 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.088443 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.088443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.182178
Printed all double excitations greater than 0.082529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7125 %
Double Excitation Contribution : 14.2875 %
||T1||/||T2|| : 2.4493
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 | 34 | | 0.630544 |
| 3 2 | 1 1 | 19 | | -0.630544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.103218 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.103218 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.103218 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.103218 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.090318 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.077949 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.090318 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.077949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.185162
Printed all double excitations greater than 0.075598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8657 %
Double Excitation Contribution : 92.1343 %
||T1||/||T2|| : 0.2922
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 | 34 | | 0.110646 |
| 3 2 | 1 1 | 19 | | 0.110646 |
| 4 1 | 1 3 | 13 | | 0.222471 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.861801 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.269665 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.269665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.056092
Printed all double excitations greater than 0.191973
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= 0.295411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292505 7.959453
2 0.296225 8.060691
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= 0.296225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292496 7.959218
2 0.296219 8.060521
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.161877580267188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4298 %
Double Excitation Contribution : 16.5702 %
||T1||/||T2|| : 2.2439
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 | 34 | | 0.621763 |
| 3 2 | 1 1 | 19 | | 0.621763 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.140289 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.107004 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.100881 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.107004 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.100881 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.086851 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.086851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.182680
Printed all double excitations greater than 0.081413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1534 %
Double Excitation Contribution : 13.8466 %
||T1||/||T2|| : 2.4944
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 | 34 | | 0.632301 |
| 3 2 | 1 1 | 19 | | -0.632301 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.100370 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.100370 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.100370 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.100370 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.088715 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.076991 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.088715 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.076991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.185638
Printed all double excitations greater than 0.074422
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292533 7.960240
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.165562829916965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4477 %
Double Excitation Contribution : 16.5523 %
||T1||/||T2|| : 2.2453
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 | 34 | | 0.621831 |
| 3 2 | 1 1 | 19 | | 0.621831 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.140249 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.106894 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.100770 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.106894 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.100770 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.086810 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.086810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.182699
Printed all double excitations greater than 0.081369
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.398639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2894232388 7.8756069495
2 0.2911016474 7.9212787704
3 0.3463605143 9.4249490310
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.168673047221503
@@ 4 2 -124.166994638636325
@@ 4 3 -124.111735771646266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8103 %
Double Excitation Contribution (+/-): 1.3978 % / 3.7919 %
||T1||/||T2|| : 4.2742
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 | 34 | | 0.662179 |
| 3 2 | 1 1 | 19 | | 0.662179 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053114 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047816 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053114 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047816 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.046956 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.048085 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.046956 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.048085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.194741
Printed all double excitations greater than 0.045562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0175 %
Double Excitation Contribution (+/-): 1.5097 % / 5.4727 %
||T1||/||T2|| : 3.6499
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 | 34 | | -0.656852 |
| 3 2 | 1 1 | 19 | | 0.656852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.107931 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.057543 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.057543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.192891
Printed all double excitations greater than 0.052849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3409 %
Double Excitation Contribution (+/-): 5.3247 % / 75.3344 %
||T1||/||T2|| : 0.4897
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 | 34 | | -0.299610 |
| 3 2 | 1 1 | 19 | | 0.299610 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.195683 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.756166 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.255726 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.255726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.087957
Printed all double excitations greater than 0.179621
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= 0.346361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289855 7.887368
2 0.291643 7.936007
3 0.347746 9.462649
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= 0.347746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289868 7.887718
2 0.291653 7.936290
3 0.347711 9.461710
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.110384814331795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9203 %
Double Excitation Contribution (+/-): 1.3722 % / 3.7075 %
||T1||/||T2|| : 4.3227
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 | 34 | | 0.662650 |
| 3 2 | 1 1 | 19 | | 0.662650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.052056 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.046702 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.052056 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.046702 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.046414 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.047551 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.046414 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.047551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1768 %
Double Excitation Contribution (+/-): 1.4788 % / 5.3444 %
||T1||/||T2|| : 3.6954
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 | 34 | | -0.657504 |
| 3 2 | 1 1 | 19 | | 0.657504 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.106181 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.056550 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.056550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.193056
Printed all double excitations greater than 0.052242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1677 %
Double Excitation Contribution (+/-): 5.2427 % / 75.5897 %
||T1||/||T2|| : 0.4870
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 | 34 | | -0.298336 |
| 3 2 | 1 1 | 19 | | 0.298336 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.194081 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.758188 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.256601 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.256601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.087562
Printed all double excitations greater than 0.179814
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= 0.291653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290280 7.898915
2 0.292169 7.950318
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= 0.292169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290284 7.899040
2 0.292173 7.950440
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.165923001023558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0265 %
Double Excitation Contribution (+/-): 1.3477 % / 3.6258 %
||T1||/||T2|| : 4.3711
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 | 34 | | 0.663104 |
| 3 2 | 1 1 | 19 | | 0.663104 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051042 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.045640 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.051042 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.045640 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.045896 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.046989 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.045896 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.046989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.194963
Printed all double excitations greater than 0.044603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3328 %
Double Excitation Contribution (+/-): 1.4498 % / 5.2174 %
||T1||/||T2|| : 3.7415
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 | 34 | | -0.658148 |
| 3 2 | 1 1 | 19 | | 0.658148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.104383 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.055589 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.055589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.193218
Printed all double excitations greater than 0.051642
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290268 7.898584
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.167828670538867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0265 %
Double Excitation Contribution (+/-): 1.3477 % / 3.6258 %
||T1||/||T2|| : 4.3711
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 | 34 | | 0.663104 |
| 3 2 | 1 1 | 19 | | 0.663104 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051042 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.045640 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.051042 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.045640 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.045896 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.046989 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.045896 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.046989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.194963
Printed all double excitations greater than 0.044603
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0959846089
Total MP2 energy: -124.4306757390
Total CC2 energy: -124.4401786097
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2836167 | 7.71760 | 62246.665 | 92.02 |
| ^1A1 | 2 | 0.2911979 | 7.92390 | 63910.553 | 90.11 |
| ^1A1 | 3 | 0.3672486 | 9.99334 | 80601.761 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2716266 | 7.39134 | 59615.157 | 97.15 |
| ^3A1 | 2 | 0.2796141 | 7.60869 | 61368.203 | 96.86 |
| ^3A1 | 3 | 0.2821151 | 7.67674 | 61917.097 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2159658 | 5.87673 | 47399.013 | 96.02 |
| ^1B1 | 2 | 0.4082368 | 11.10869 | 89597.619 | 92.40 |
| ^1B1 | 3 | 0.4218518 | 11.47917 | 92585.760 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1115203 | 3.03462 | 24475.877 | 99.59 |
| ^3B1 | 2 | 0.3671047 | 9.98943 | 80570.161 | 97.38 |
| ^3B1 | 3 | 0.4001251 | 10.88796 | 87817.312 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2159658 | 5.87673 | 47399.013 | 96.02 |
| ^1B2 | 2 | 0.4082368 | 11.10869 | 89597.619 | 92.40 |
| ^1B2 | 3 | 0.4218518 | 11.47917 | 92585.760 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1115203 | 3.03462 | 24475.877 | 99.59 |
| ^3B2 | 2 | 0.3671047 | 9.98943 | 80570.161 | 97.38 |
| ^3B2 | 3 | 0.4001251 | 10.88796 | 87817.312 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2836179 | 7.71764 | 62246.938 | 90.25 |
| ^1A2 | 2 | 0.2850025 | 7.75531 | 62550.808 | 90.90 |
| ^1A2 | 3 | 0.5650500 | 15.37579 | 124014.129 | 90.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2796150 | 7.60871 | 61368.393 | 96.86 |
| ^3A2 | 2 | 0.2845098 | 7.74191 | 62442.688 | 96.61 |
| ^3A2 | 3 | 0.5659649 | 15.40069 | 124214.943 | 96.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1565619314
2 ^1A1 -124.1489807004
3 ^1A1 -124.0729299616
1 ^3A1 -124.1685519664
2 ^3A1 -124.1605644985
3 ^3A1 -124.1580635575
1 ^1B1 -124.2242128118
2 ^1B1 -124.0319418153
3 ^1B1 -124.0183268440
1 ^3B1 -124.3286583063
2 ^3B1 -124.0730739399
3 ^3B1 -124.0400534901
1 ^1B2 -124.2242128118
2 ^1B2 -124.0319418153
3 ^1B2 -124.0183268440
1 ^3B2 -124.3286583063
2 ^3B2 -124.0730739399
3 ^3B2 -124.0400534901
1 ^1A2 -124.1565606872
2 ^1A2 -124.1551761553
3 ^1A2 -123.8751286558
1 ^3A2 -124.1605636340
2 ^3A2 -124.1556687883
3 ^3A2 -123.8742136824
Total SCF energy: -124.0959846089
Total RSTAR energy: -124.4401786097
Total CCSD energy: -124.4425625080
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3070100 | 8.35417 | 67380.902 | 91.63 |
| ^1A1 | 2 | 0.3300958 | 8.98236 | 72447.644 | 93.23 |
| ^1A1 | 3 | 0.3804672 | 10.35304 | 83502.892 | 90.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2878962 | 7.83405 | 63185.908 | 98.99 |
| ^3A1 | 2 | 0.2916827 | 7.93709 | 64016.960 | 97.60 |
| ^3A1 | 3 | 0.3020812 | 8.22005 | 66299.166 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2188549 | 5.95534 | 48033.096 | 94.01 |
| ^1B1 | 2 | 0.4144966 | 11.27903 | 90971.495 | 89.15 |
| ^1B1 | 3 | 0.4299490 | 11.69951 | 94362.907 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1196432 | 3.25566 | 26258.642 | 99.41 |
| ^3B1 | 2 | 0.3760509 | 10.23287 | 82533.635 | 97.22 |
| ^3B1 | 3 | 0.4051621 | 11.02502 | 88922.791 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2188549 | 5.95534 | 48033.096 | 94.01 |
| ^1B2 | 2 | 0.4144966 | 11.27903 | 90971.495 | 89.15 |
| ^1B2 | 3 | 0.4299490 | 11.69951 | 94362.907 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1196432 | 3.25566 | 26258.642 | 99.41 |
| ^3B2 | 2 | 0.3760509 | 10.23287 | 82533.635 | 97.22 |
| ^3B2 | 3 | 0.4051621 | 11.02502 | 88922.791 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3070080 | 8.35411 | 67380.466 | 90.19 |
| ^1A2 | 2 | 0.3103052 | 8.44383 | 68104.122 | 92.69 |
| ^1A2 | 3 | 0.4188629 | 11.39784 | 91929.769 | 10.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3020825 | 8.22008 | 66299.455 | 97.45 |
| ^3A2 | 2 | 0.3060285 | 8.32746 | 67165.487 | 96.50 |
| ^3A2 | 3 | 0.3986392 | 10.84752 | 87491.185 | 13.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1355525260
2 ^1A1 -124.1124667484
3 ^1A1 -124.0620953326
1 ^3A1 -124.1546663272
2 ^3A1 -124.1508797727
3 ^3A1 -124.1404812790
1 ^1B1 -124.2237076165
2 ^1B1 -124.0280658724
3 ^1B1 -124.0126134655
1 ^3B1 -124.3229193286
2 ^3B1 -124.0665115957
3 ^3B1 -124.0374004551
1 ^1B2 -124.2237076165
2 ^1B2 -124.0280658724
3 ^1B2 -124.0126134655
1 ^3B2 -124.3229193286
2 ^3B2 -124.0665115957
3 ^3B2 -124.0374004551
1 ^1A2 -124.1355545112
2 ^1A2 -124.1322572928
3 ^1A2 -124.0236996576
1 ^3A2 -124.1404799597
2 ^3A2 -124.1365340290
3 ^3A2 -124.0439233349
Total SCF energy: -124.0959846089
Total RSTAR energy: -124.4425625080
Total CC3 energy: -124.4580962860
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2925379 | 7.96036 | 64204.655 | 86.19 |
| ^1A1 | 2 | 0.3087740 | 8.40217 | 67768.056 | 85.90 |
| ^1A1 | 3 | 0.3697440 | 10.06125 | 81149.430 | 85.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2820211 | 7.67419 | 61896.484 | 95.88 |
| ^3A1 | 2 | 0.2830887 | 7.70324 | 62130.797 | 97.28 |
| ^3A1 | 3 | 0.2902804 | 7.89893 | 63709.176 | 95.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2170288 | 5.90565 | 47632.321 | 92.75 |
| ^1B1 | 2 | 0.3949399 | 10.74686 | 86679.293 | 73.65 |
| ^1B1 | 3 | 0.4200730 | 11.43077 | 92195.372 | 83.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1211890 | 3.29772 | 26597.914 | 99.22 |
| ^3B1 | 2 | 0.3621592 | 9.85485 | 79484.750 | 91.95 |
| ^3B1 | 3 | 0.3994104 | 10.86851 | 87660.456 | 91.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2170288 | 5.90565 | 47632.321 | 92.75 |
| ^1B2 | 2 | 0.3949399 | 10.74686 | 86679.293 | 73.65 |
| ^1B2 | 3 | 0.4200730 | 11.43077 | 92195.372 | 83.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1211890 | 3.29772 | 26597.914 | 99.22 |
| ^3B2 | 2 | 0.3621592 | 9.85485 | 79484.750 | 91.95 |
| ^3B2 | 3 | 0.3994104 | 10.86851 | 87660.456 | 91.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2925335 | 7.96024 | 64203.672 | 83.45 |
| ^1A2 | 2 | 0.2962187 | 8.06052 | 65012.491 | 86.15 |
| ^1A2 | 3 | 0.3796234 | 10.33008 | 83317.696 | 7.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2902676 | 7.89858 | 63706.377 | 95.03 |
| ^3A2 | 2 | 0.2921733 | 7.95044 | 64124.623 | 93.33 |
| ^3A2 | 3 | 0.3477115 | 9.46171 | 76313.846 | 19.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1655583494
2 ^1A1 -124.1493222985
3 ^1A1 -124.0883522727
1 ^3A1 -124.1760751503
2 ^3A1 -124.1750075443
3 ^3A1 -124.1678159166
1 ^1B1 -124.2410674606
2 ^1B1 -124.0631563652
3 ^1B1 -124.0380232574
1 ^3B1 -124.3369072724
2 ^3B1 -124.0959371132
3 ^3B1 -124.0586858571
1 ^1B2 -124.2410674606
2 ^1B2 -124.0631563652
3 ^1B2 -124.0380232574
1 ^3B2 -124.3369072724
2 ^3B2 -124.0959371132
3 ^3B2 -124.0586858571
1 ^1A2 -124.1655628299
2 ^1A2 -124.1618775803
3 ^1A2 -124.0784729248
1 ^3A2 -124.1678286705
2 ^3A2 -124.1659230010
3 ^3A2 -124.1103848143
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15344.808 1587.046
Date and time (Linux) : Wed Oct 9 16:53:37 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 15 minutes 46 seconds
Total wall time used in DALTON: 26 minutes 27 seconds
Date and time (Linux) : Wed Oct 9 16:53:37 2019
Host name : nazare070.cluster
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