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BSE-PES/Data/diatomics/BF/TZ/bf_bf-26.out
Pierre-Francois Loos 6ff9ad3d11 revision
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:42:38 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 2.600
*******************************************************************
*********** 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 0.95389468 Isotope 1
5 : 0.00000000 0.00000000 -1.64610532 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 -1.6461053207
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.194506 0.000000 1.000000 0.000000
IC 13.194506 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38302.23 MHz ( 1.277625 cm-1)
@ Nuclear repulsion energy : 17.307692307692 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 0.35452551 0.90111391 3.00579245
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 0.62 seconds
Total CPU time used in HERMIT: 0.65 seconds
Total wall time used in HERMIT: 0.16 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
-26.384203 -7.700657 -1.704983 -0.801002 -0.404147
-0.190108
Huckel EWMO eigenvalues for symmetry : 2
-0.761039 -0.278861
Huckel EWMO eigenvalues for symmetry : 3
-0.761039 -0.278861
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:42:38 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 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
-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 -123.996420017 1.62D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.994673
@ MULPOP B 0.53; F -0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.130259813 4.18D-01 -1.34D-01 5 1 1 0
Virial theorem: -V/T = 2.005819
@ MULPOP B 0.21; F -0.21;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.140987855 1.88D-01 -1.07D-02 5 1 1 0
Virial theorem: -V/T = 2.000233
@ MULPOP B 0.24; F -0.24;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.143160807 5.69D-02 -2.17D-03 5 1 1 0
Virial theorem: -V/T = 2.002782
@ MULPOP B 0.22; F -0.22;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.143501215 1.67D-02 -3.40D-04 5 1 1 0
Virial theorem: -V/T = 2.002297
@ MULPOP B 0.22; F -0.22;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.143548574 3.26D-03 -4.74D-05 5 1 1 0
Virial theorem: -V/T = 2.002309
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 7 -124.143549994 3.62D-04 -1.42D-06 5 1 1 0
Virial theorem: -V/T = 2.002326
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 8 -124.143550020 5.65D-05 -2.53D-08 5 1 1 0
Virial theorem: -V/T = 2.002324
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 9 -124.143550020 5.92D-06 -4.48D-10 5 1 1 0
Virial theorem: -V/T = 2.002324
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 10 -124.143550020 1.27D-06 -4.32D-12 5 1 1 0
Virial theorem: -V/T = 2.002324
@ MULPOP B 0.22; F -0.22;
-----------------------------------------------------------------------------
@ 11 -124.143550020 2.79D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.143550020215 2.79D-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 -26.35014056 -7.73536996 -1.64279058 -0.80550806 -0.41912985
0.16985355 0.21218140 0.48063117 0.53643051 0.70748122
0.77831687 1.02337939 1.13440417 1.78275965 1.78330972
2.00014178 2.02011121 2.49641032 2.53931565 2.80203041
3.16308601 3.64039990 4.50776852 5.37413919 6.37028055
2 B1 -0.70300044 0.07443317 0.30192620 0.64483103 0.99777391
1.17005359 1.87170066 1.89922829 2.14677802 2.43755408
3.17237502 4.16909904 7.34532642 7.54108922 9.08347864
9.35273976
3 B2 -0.70300044 0.07443317 0.30192620 0.64483103 0.99777391
1.17005359 1.87170066 1.89922829 2.14677802 2.43755408
3.17237502 4.16909904 7.34532642 7.54108922 9.08347864
9.35273976
4 A2 0.53643051 1.78275965 2.02011121 2.49641032 7.40844831
8.88844561
E(LUMO) : 0.07443317 au (symmetry 3)
- E(HOMO) : -0.41912985 au (symmetry 1)
------------------------------------------
gap : 0.49356302 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.393 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.143550020215
@ Nuclear repulsion: 17.307692307692
@ Electronic energy: -141.451242327907
@ Final gradient norm: 0.000000278509
Date and time (Linux) : Wed Oct 9 15:42:38 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0005 0.9982 -0.0182 0.0203 -0.0054 -0.0004 0.0129
2 B :s 0.0018 -0.0059 0.1398 -0.4126 -0.8177 -0.0266 -0.3559
3 B :s 0.0000 0.0031 -0.0031 -0.0105 0.0075 -0.5562 -0.9455
4 B :s -0.0008 -0.0024 -0.0373 0.1556 -0.1436 2.7108 3.8905
5 B :pz -0.0007 0.0118 0.1757 -0.3534 0.5269 0.4725 -0.0689
6 B :pz 0.0030 -0.0086 -0.0540 0.1033 -0.0439 -0.5715 0.6638
7 B :pz 0.0005 -0.0037 -0.0574 0.1423 -0.1000 0.9570 -0.8402
8 B :dxx -0.0000 0.0002 -0.0066 0.0082 -0.0063 -0.0705 -0.1370
9 B :dyy -0.0000 0.0002 -0.0066 0.0082 -0.0063 -0.0705 -0.1370
10 B :dzz 0.0001 0.0014 0.0138 -0.0235 0.0148 -0.0826 -0.1026
11 B :dxx 0.0000 0.0014 -0.0075 0.0025 0.0002 -0.4178 -0.7170
12 B :dyy 0.0000 0.0014 -0.0075 0.0025 0.0002 -0.4178 -0.7170
13 B :dzz 0.0008 0.0012 0.0046 -0.0108 0.0213 -0.4090 -0.7210
14 B :fxxz -0.0002 -0.0000 -0.0012 0.0001 -0.0015 0.0441 -0.0488
15 B :fyyz -0.0002 -0.0000 -0.0012 0.0001 -0.0015 0.0441 -0.0488
16 B :fzzz -0.0001 0.0003 0.0047 -0.0069 0.0009 0.0448 -0.0370
17 F :s 0.9948 0.0006 -0.0063 0.0020 0.0027 -0.0167 0.0031
18 F :s -0.0181 0.0035 0.9318 0.2171 0.0897 -0.2751 0.0744
19 F :s 0.0067 -0.0010 0.0041 -0.0022 -0.0004 0.0973 -0.0320
20 F :s -0.0027 0.0004 -0.0499 0.1253 0.0176 -0.8176 0.2568
21 F :pz -0.0019 -0.0025 -0.0767 0.8382 -0.2566 0.0199 -0.1435
22 F :pz 0.0007 0.0034 -0.0095 -0.0054 0.0011 0.0735 0.0831
23 F :pz 0.0019 0.0002 0.0212 -0.0440 -0.0112 -0.0273 -0.0246
24 F :dxx 0.0014 -0.0002 0.0006 0.0013 -0.0004 0.0103 -0.0037
25 F :dyy 0.0014 -0.0002 0.0006 0.0013 -0.0004 0.0103 -0.0037
27 F :dxx 0.0029 -0.0003 0.0030 0.0001 -0.0015 0.0764 -0.0196
28 F :dyy 0.0029 -0.0003 0.0030 0.0001 -0.0015 0.0764 -0.0196
29 F :dzz 0.0027 -0.0009 0.0093 -0.0151 0.0016 0.0668 -0.0358
Orbital 8 9 10 11 12 13 14
1 B :s 0.0707 0.0000 -0.2697 -0.4217 0.0464 0.0013 -0.0000
2 B :s 0.0677 0.0000 -1.3426 -2.6007 -0.0950 0.0694 -0.0000
3 B :s -0.2850 0.0000 -0.5818 1.5621 0.4655 0.2355 -0.0000
4 B :s 1.1296 -0.0000 1.8422 -3.1937 -1.3960 0.1954 0.0000
5 B :pz -0.3749 -0.0000 -0.6278 -0.2444 0.8697 3.3799 0.0000
6 B :pz -0.9383 0.0000 -1.8346 1.3735 -1.7767 -4.4343 -0.0000
7 B :pz 1.0940 0.0000 0.4821 0.2004 -0.5427 -0.0827 -0.0000
8 B :dxx -0.0456 0.0247 -0.0917 0.2114 0.0151 0.0200 0.0816
9 B :dyy -0.0456 -0.0247 -0.0917 0.2114 0.0151 0.0200 -0.0816
10 B :dzz -0.0099 0.0000 -0.0981 0.2462 0.1464 0.0046 0.0000
11 B :dxx -0.4277 -0.5116 -0.0713 1.2614 0.5488 0.0374 -0.0849
12 B :dyy -0.4277 0.5116 -0.0713 1.2614 0.5488 0.0374 0.0849
13 B :dzz 0.3258 0.0000 -1.2756 1.8434 -0.2993 0.2845 -0.0000
14 B :fxxz 0.0517 -0.0099 0.0522 -0.0655 0.1447 0.3320 0.4101
15 B :fyyz 0.0517 0.0099 0.0522 -0.0655 0.1447 0.3320 -0.4101
16 B :fzzz 0.1162 -0.0000 -0.0100 -0.0139 0.1513 0.3208 0.0000
17 F :s 0.0169 0.0000 -0.0699 0.0418 0.0230 0.0031 -0.0000
18 F :s 0.1735 0.0000 0.1448 0.1073 0.0861 0.2129 -0.0000
19 F :s 0.0990 0.0000 0.1304 0.0866 -0.0798 0.6726 -0.0000
20 F :s -1.2436 -0.0000 1.9265 -2.0233 1.0391 -3.5662 0.0000
21 F :pz -0.4632 -0.0000 -0.1564 -0.1132 -0.2635 0.3325 -0.0000
22 F :pz 0.0822 0.0000 0.2105 0.1066 -1.1341 -0.0744 0.0000
23 F :pz 0.1615 0.0000 -1.6426 0.5694 1.4597 0.1538 -0.0000
24 F :dxx 0.0081 -0.0022 0.0243 0.0048 -0.0130 0.0593 -0.0006
25 F :dyy 0.0081 0.0022 0.0243 0.0048 -0.0130 0.0593 0.0006
26 F :dzz 0.0069 -0.0000 0.0088 0.0037 -0.0030 0.0617 -0.0000
27 F :dxx 0.0866 -0.0089 0.0653 0.0940 -0.0553 0.4637 0.1952
28 F :dyy 0.0866 0.0089 0.0653 0.0940 -0.0553 0.4637 -0.1952
29 F :dzz 0.0452 0.0000 0.1054 0.0217 -0.0529 0.5763 -0.0000
30 F :fxxz -0.0026 0.0003 -0.0130 -0.0124 0.0755 0.0150 -0.0035
31 F :fyyz -0.0026 -0.0003 -0.0130 -0.0124 0.0755 0.0150 0.0035
32 F :fzzz -0.0040 -0.0000 -0.0171 -0.0056 0.0765 0.0067 0.0000
Orbital 15
1 B :s -0.0247
2 B :s -0.3119
3 B :s -1.8940
4 B :s 2.1178
5 B :pz 3.5113
6 B :pz -8.3032
7 B :pz -1.1359
8 B :dxx -0.2335
9 B :dyy -0.2335
10 B :dzz -0.3406
11 B :dxx -0.6596
12 B :dyy -0.6596
13 B :dzz -2.1806
14 B :fxxz 0.1861
15 B :fyyz 0.1861
16 B :fzzz 0.2937
17 F :s -0.3477
18 F :s -1.4695
19 F :s -0.9588
20 F :s 10.5190
21 F :pz 0.0707
22 F :pz 0.3114
23 F :pz -3.2079
24 F :dxx -0.0462
25 F :dyy -0.0462
26 F :dzz -0.0653
27 F :dxx -0.7767
28 F :dyy -0.7767
29 F :dzz -0.7792
32 F :fzzz -0.0114
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1962 -0.7461 -0.2631 0.1405 -0.2254 -4.6557 0.2293
2 B :px 0.0444 0.3176 -1.8128 0.0132 0.0923 7.1214 -0.0632
3 B :px 0.0381 -0.5498 1.3709 0.0741 -0.3866 0.6741 -0.0384
4 B :dxz -0.0266 0.0017 -0.0176 -0.0557 -0.0735 -0.0245 -0.8124
5 B :dxz -0.0261 0.0042 0.0438 1.2463 -0.6694 0.2181 0.5931
6 B :fxxx -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705
7 B :fxyy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705
8 B :fxzz -0.0125 -0.0218 0.1219 0.0253 -0.1047 -0.5086 -0.2440
9 F :px -0.9244 0.2939 0.0765 -0.2818 -0.2165 -0.0040 0.3207
10 F :px -0.0082 -0.0582 0.0207 -0.1454 -1.3208 0.1266 0.0618
11 F :px -0.0104 0.1307 0.0040 -0.3213 2.0139 -0.3817 -0.4455
12 F :dxz 0.0033 0.0022 0.0036 -0.0110 0.0144 -0.0015 0.0131
13 F :dxz 0.0174 0.0063 0.0229 0.0192 0.0172 -0.0043 0.3660
14 F :fxxx 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007
15 F :fxyy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007
16 F :fxzz -0.0017 0.0044 -0.0036 0.0098 0.0920 -0.0081 -0.0003
Orbital 8 9 10 11
1 B :px 0.0000 -0.3105 -0.3270 -0.1597
2 B :px -0.0000 0.1808 5.5438 0.1019
3 B :px 0.0000 0.2190 -0.6064 0.2030
4 B :dxz -0.0000 -0.7451 -0.0126 0.5266
5 B :dxz 0.0000 0.7322 0.1547 0.4834
6 B :fxxx -0.2041 -0.1043 -0.8723 -0.0370
7 B :fxyy 0.6123 -0.1043 -0.8723 -0.0370
8 B :fxzz 0.0000 0.6138 -0.7309 0.6418
9 F :px 0.0000 0.0448 0.0418 -0.6224
10 F :px -0.0000 -0.3345 0.0113 0.8808
11 F :px 0.0000 -0.4993 -0.2617 -0.8232
12 F :dxz -0.0000 -0.0218 0.0038 -0.0012
13 F :dxz 0.0000 -0.0140 0.0526 1.2502
14 F :fxxx -0.0012 0.0272 -0.0001 -0.0683
15 F :fxyy 0.0035 0.0272 -0.0001 -0.0683
16 F :fxzz -0.0000 0.0048 0.0030 -0.0590
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1962 -0.7461 -0.2631 0.1405 -0.2254 -4.6557 0.2293
2 B :py 0.0444 0.3176 -1.8128 0.0132 0.0923 7.1214 -0.0632
3 B :py 0.0381 -0.5498 1.3709 0.0741 -0.3866 0.6741 -0.0384
4 B :dyz -0.0266 0.0017 -0.0176 -0.0557 -0.0735 -0.0245 -0.8124
5 B :dyz -0.0261 0.0042 0.0438 1.2463 -0.6694 0.2181 0.5931
6 B :fxxy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705
7 B :fyyy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705
8 B :fyzz -0.0125 -0.0218 0.1219 0.0253 -0.1047 -0.5086 -0.2440
9 F :py -0.9244 0.2939 0.0765 -0.2818 -0.2165 -0.0040 0.3207
10 F :py -0.0082 -0.0582 0.0207 -0.1454 -1.3208 0.1266 0.0618
11 F :py -0.0104 0.1307 0.0040 -0.3213 2.0139 -0.3817 -0.4455
12 F :dyz 0.0033 0.0022 0.0036 -0.0110 0.0144 -0.0015 0.0131
13 F :dyz 0.0174 0.0063 0.0229 0.0192 0.0172 -0.0043 0.3660
14 F :fxxy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007
15 F :fyyy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007
16 F :fyzz -0.0017 0.0044 -0.0036 0.0098 0.0920 -0.0081 -0.0003
Orbital 8 9 10 11
1 B :py 0.0000 -0.3105 -0.3270 -0.1597
2 B :py -0.0000 0.1808 5.5438 0.1019
3 B :py 0.0000 0.2190 -0.6064 0.2030
4 B :dyz 0.0000 -0.7451 -0.0126 0.5266
5 B :dyz -0.0000 0.7322 0.1547 0.4834
6 B :fxxy 0.6123 -0.1043 -0.8723 -0.0370
7 B :fyyy -0.2041 -0.1043 -0.8723 -0.0370
8 B :fyzz 0.0000 0.6138 -0.7309 0.6418
9 F :py 0.0000 0.0448 0.0418 -0.6224
10 F :py -0.0000 -0.3345 0.0113 0.8808
11 F :py 0.0000 -0.4993 -0.2617 -0.8232
12 F :dyz 0.0000 -0.0218 0.0038 -0.0012
13 F :dyz -0.0000 -0.0140 0.0526 1.2502
14 F :fxxy 0.0035 0.0272 -0.0001 -0.0683
15 F :fyyy -0.0012 0.0272 -0.0001 -0.0683
16 F :fyzz -0.0000 0.0048 0.0030 -0.0590
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0495 -0.1633 1.1850 -0.0426 0.0470 0.0076
2 B :dxy -1.0233 0.1698 -0.6063 -0.1246 0.0078 0.0580
3 B :fxyz -0.0199 -0.8203 -0.1359 -0.6105 0.1276 0.1040
4 F :dxy -0.0043 0.0012 -0.0013 -0.0062 -0.0689 1.1640
5 F :dxy -0.0177 -0.3904 -0.0165 0.9704 -0.0029 -0.6184
6 F :fxyz 0.0007 0.0070 -0.0088 0.0062 1.0056 0.0730
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:42:39 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.4982551149923324
Iter. 1: Coupled cluster CC2 energy : -124.4979385224337136
Iter. 2: Coupled cluster CC2 energy : -124.5029243812420958
Iter. 3: Coupled cluster CC2 energy : -124.5050144243637646
Iter. 4: Coupled cluster CC2 energy : -124.5049548105865824
Iter. 5: Coupled cluster CC2 energy : -124.5049532895493201
Iter. 6: Coupled cluster CC2 energy : -124.5049737603730335
Iter. 7: Coupled cluster CC2 energy : -124.5049754240911142
Iter. 8: Coupled cluster CC2 energy : -124.5049745500814282
Iter. 9: Coupled cluster CC2 energy : -124.5049745339500049
Iter. 10: Coupled cluster CC2 energy : -124.5049745662285545
Iter. 11: Coupled cluster CC2 energy : -124.5049745621904833
CC2 energy converged to within 0.10D-07 is -124.504974562190
Final 2-norm of the CC vector function: 5.36715786D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1435500202
Total MP2 energy: -124.4982551150
Total CC2 energy: -124.5049745622
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3585928494 9.7578078000
2 0.3821597782 10.3990965537
3 0.4112903431 11.1917795491
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.146381712790756
@@ 1 2 -124.122814784010188
@@ 1 3 -124.093684219048811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5210 %
Double Excitation Contribution : 3.4790 %
||T1||/||T2|| : 5.2672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.879128 |
| 1 1 | 2 5 | 110 | | -0.224800 |
| 2 2 | 1 1 | 136 | | -0.232695 |
| 3 3 | 1 1 | 151 | | -0.232694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.054102 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.045949 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.049193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7624 %
Double Excitation Contribution : 6.2376 %
||T1||/||T2|| : 3.8771
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 | 136 | | -0.651669 |
| 2 2 | 2 1 | 137 | | -0.201658 |
| 3 3 | 1 1 | 151 | | 0.651678 |
| 3 3 | 2 1 | 152 | | 0.201660 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.082599 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.053598 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.082599 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.053601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193662
Printed all double excitations greater than 0.049950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6405 %
Double Excitation Contribution : 5.3595 %
||T1||/||T2|| : 4.2022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.738482 |
| 2 2 | 1 1 | 136 | | -0.415140 |
| 3 3 | 1 1 | 151 | | -0.415149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.057163 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.055603 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.092979 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.055608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046301
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3127765414 8.5110826396
2 0.3606249108 9.8131030037
3 0.3699323780 10.0663720696
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.192198020801953
@@ 1 2 -124.144349651382569
@@ 1 3 -124.135042184183661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3898 %
Double Excitation Contribution (+/-): 0.1706 % / 0.4397 %
||T1||/||T2|| : 12.7620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.921794 |
| 1 1 | 3 5 | 111 | | -0.351468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.023802 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.022431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0888 %
Double Excitation Contribution (+/-): 0.9352 % / 0.9760 %
||T1||/||T2|| : 7.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.328479 |
| 2 2 | 1 1 | 136 | | 0.617358 |
| 2 2 | 2 1 | 137 | | 0.201572 |
| 3 3 | 1 1 | 151 | | 0.617467 |
| 3 3 | 2 1 | 152 | | 0.201602 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.057128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2943 %
Double Excitation Contribution (+/-): 0.2641 % / 0.4417 %
||T1||/||T2|| : 11.8615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.891642 |
| 2 2 | 1 1 | 136 | | -0.286486 |
| 3 3 | 1 1 | 151 | | -0.286700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.018380 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.026636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016802
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311905035 6.2910136162
2 0.4448466088 12.1048919873
3 0.4964911473 13.5102113650
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.273784058697970
@@ 2 2 -124.060127953361473
@@ 2 3 -124.008483414926971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0203 %
Double Excitation Contribution : 2.9797 %
||T1||/||T2|| : 5.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.940930 |
| 2 1 | 2 5 | 62 | | 0.242909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.034902 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.049788 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060169 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.037088 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045484 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5398 %
Double Excitation Contribution : 3.4602 %
||T1||/||T2|| : 5.2821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.265642 |
| 2 1 | 2 5 | 62 | | 0.926620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.054026 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.108681 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.040408 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.045252 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.045036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196509
Printed all double excitations greater than 0.037203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2972 %
Double Excitation Contribution : 6.7028 %
||T1||/||T2|| : 3.7308
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 | 76 | | 0.238211 |
| 2 1 | 1 4 | 46 | | 0.878227 |
| 2 1 | 2 4 | 47 | | 0.247386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.070196 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.091051 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.083454 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.054463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.193181
Printed all double excitations greater than 0.051780
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1199336678 3.2635611131
2 0.4293912273 11.6843296618
3 0.4683217089 12.7436819556
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.385040894430574
@@ 2 2 -124.075583334915663
@@ 2 3 -124.036652853257323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6826 %
Double Excitation Contribution (+/-): 0.0725 % / 0.2449 %
||T1||/||T2|| : 17.7204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.920351 |
| 2 1 | 2 5 | 62 | | 0.378332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.012317 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.012584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199682
Printed all double excitations greater than 0.011269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3582 %
Double Excitation Contribution (+/-): 0.1504 % / 0.4915 %
||T1||/||T2|| : 12.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.370007 |
| 2 1 | 2 5 | 62 | | 0.897344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.022776 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024692 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7528 %
Double Excitation Contribution (+/-): 0.6685 % / 1.5787 %
||T1||/||T2|| : 6.5955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.901125 |
| 2 1 | 2 4 | 47 | | 0.318870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041142 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038291 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029981
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311905035 6.2910136162
2 0.4448466088 12.1048919873
3 0.4964911473 13.5102113650
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.273784058697984
@@ 3 2 -124.060127953361473
@@ 3 3 -124.008483414926985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0203 %
Double Excitation Contribution : 2.9797 %
||T1||/||T2|| : 5.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.940930 |
| 3 1 | 2 5 | 62 | | 0.242909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.034902 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.049788 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060169 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.037088 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045484 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5398 %
Double Excitation Contribution : 3.4602 %
||T1||/||T2|| : 5.2821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.265642 |
| 3 1 | 2 5 | 62 | | 0.926620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.054026 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.108681 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.040408 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.045252 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.045036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196509
Printed all double excitations greater than 0.037203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2972 %
Double Excitation Contribution : 6.7028 %
||T1||/||T2|| : 3.7308
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 | 82 | | 0.238211 |
| 3 1 | 1 4 | 46 | | 0.878227 |
| 3 1 | 2 4 | 47 | | 0.247386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.070196 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.083454 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.091051 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.054463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.193181
Printed all double excitations greater than 0.051780
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1199336678 3.2635611131
2 0.4293912273 11.6843296618
3 0.4683217089 12.7436819556
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.385040894430588
@@ 3 2 -124.075583334915663
@@ 3 3 -124.036652853257337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6826 %
Double Excitation Contribution (+/-): 0.0725 % / 0.2449 %
||T1||/||T2|| : 17.7204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.920351 |
| 3 1 | 2 5 | 62 | | 0.378332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.012317 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.012584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199682
Printed all double excitations greater than 0.011269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3582 %
Double Excitation Contribution (+/-): 0.1504 % / 0.4915 %
||T1||/||T2|| : 12.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.370007 |
| 3 1 | 2 5 | 62 | | 0.897344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.022776 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024692 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7528 %
Double Excitation Contribution (+/-): 0.6685 % / 1.5787 %
||T1||/||T2|| : 6.5955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.901125 |
| 3 1 | 2 4 | 47 | | 0.318870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041707 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041142 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3821596586 10.3990932990
2 0.3825517937 10.4097638380
3 0.6384672066 17.3735764634
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.122814903618135
@@ 4 2 -124.122422768512251
@@ 4 3 -123.866507355623256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3950 %
Double Excitation Contribution : 7.6050 %
||T1||/||T2|| : 3.4856
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 | 46 | | 0.646904 |
| 2 3 | 2 1 | 47 | | 0.200183 |
| 3 2 | 1 1 | 31 | | 0.646904 |
| 3 2 | 2 1 | 32 | | 0.200183 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.078402 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.078402 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.085590 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.085590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.192245
Printed all double excitations greater than 0.055154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9992 %
Double Excitation Contribution : 7.0008 %
||T1||/||T2|| : 3.6447
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 | 46 | | 0.648852 |
| 2 3 | 2 1 | 47 | | 0.200293 |
| 3 2 | 1 1 | 31 | | -0.648852 |
| 3 2 | 2 1 | 32 | | -0.200293 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.075324 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.075324 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.075324 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.075324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192872
Printed all double excitations greater than 0.052918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5819 %
Double Excitation Contribution : 7.4181 %
||T1||/||T2|| : 3.5328
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 | 47 | | -0.326491 |
| 3 2 | 2 1 | 32 | | -0.326491 |
| 4 1 | 1 5 | 25 | | 0.826611 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.178865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192439
Printed all double excitations greater than 0.054472
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3732444008 10.1564967931
2 0.3818854161 10.3916307811
3 0.6278545057 17.0847901819
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.131730161436963
@@ 4 2 -124.123089146110487
@@ 4 3 -123.877120056514727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7074 %
Double Excitation Contribution (+/-): 0.6386 % / 1.6540 %
||T1||/||T2|| : 6.5283
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 | 46 | | 0.662925 |
| 2 3 | 2 1 | 47 | | 0.205175 |
| 3 2 | 1 1 | 31 | | 0.662925 |
| 3 2 | 2 1 | 32 | | 0.205175 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.032743 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032743 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.036421 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.036421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4699 %
Double Excitation Contribution (+/-): 0.6669 % / 1.8632 %
||T1||/||T2|| : 6.2068
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 | 46 | | 0.664561 |
| 2 3 | 2 1 | 47 | | 0.203940 |
| 3 2 | 1 1 | 31 | | -0.664561 |
| 3 2 | 2 1 | 32 | | -0.203940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.034844 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034844 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042237 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.042237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197454
Printed all double excitations greater than 0.031812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5352 %
Double Excitation Contribution (+/-): 0.0835 % / 0.3813 %
||T1||/||T2|| : 14.6332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.994896 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.019817 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.018728 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.020119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013636
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.5049745621904833
Iter. 1: Coupled cluster CCSD energy : -124.4997098372476216
Iter. 2: Coupled cluster CCSD energy : -124.5082005788580801
Iter. 3: Coupled cluster CCSD energy : -124.5109486692711869
Iter. 4: Coupled cluster CCSD energy : -124.5104017357403308
Iter. 5: Coupled cluster CCSD energy : -124.5104629109039962
Iter. 6: Coupled cluster CCSD energy : -124.5104207797178617
Iter. 7: Coupled cluster CCSD energy : -124.5104156325473070
Iter. 8: Coupled cluster CCSD energy : -124.5104143580104648
Iter. 9: Coupled cluster CCSD energy : -124.5104143488697019
CCSD energy converged to within 0.10D-07 is -124.510414348870
Final 2-norm of the CC vector function: 1.36884444D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1435500202
Total RSTAR energy: -124.5049745622
Total CCSD energy: -124.5104143489
+--------------------------------------------+
! 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: 27462
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 0.3643329009 9.9140025462
2 0.3860364587 10.5045863977
3 0.4108409106 11.1795498670
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.146081447990468
@@ 1 2 -124.124377890135364
@@ 1 3 -124.099573438286967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0906 %
Double Excitation Contribution : 4.9094 %
||T1||/||T2|| : 4.4010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.897189 |
| 1 1 | 2 5 | 110 | | -0.264301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.075448 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.051410 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.075499 |
| 1 1 1 1 | 6 1 5 5 | 114 109 | 6550 | 0.045873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6772 %
Double Excitation Contribution : 17.3228 %
||T1||/||T2|| : 2.1847
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 | 136 | | -0.604436 |
| 2 2 | 2 1 | 137 | | -0.190481 |
| 3 3 | 1 1 | 151 | | 0.604436 |
| 3 3 | 2 1 | 152 | | 0.190481 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.184656 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.148172 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.184656 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.148172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.181854
Printed all double excitations greater than 0.083241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0133 %
Double Excitation Contribution : 11.9867 %
||T1||/||T2|| : 2.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.230963 |
| 1 1 | 2 5 | 110 | | 0.852859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.086529 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.102190 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.165951 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.102190 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.165951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.187631
Printed all double excitations greater than 0.069244
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.3194649767 8.6930842229
2 0.3691597572 10.0453479884
3 0.3775707741 10.2742233995
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.190949372157846
@@ 1 2 -124.141254591655752
@@ 1 3 -124.132843574805705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0217 %
Double Excitation Contribution (+/-): 0.1872 % / 0.7910 %
||T1||/||T2|| : 10.0610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.922089 |
| 1 1 | 3 5 | 111 | | -0.348655 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.030174 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.034952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1166 %
Double Excitation Contribution (+/-): 0.7164 % / 1.1670 %
||T1||/||T2|| : 7.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.350965 |
| 2 2 | 1 1 | 136 | | 0.610841 |
| 2 2 | 2 1 | 137 | | 0.201255 |
| 3 3 | 1 1 | 151 | | 0.610923 |
| 3 3 | 2 1 | 152 | | 0.201282 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.038327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9902 %
Double Excitation Contribution (+/-): 0.2171 % / 0.7927 %
||T1||/||T2|| : 9.9008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.883894 |
| 2 2 | 1 1 | 136 | | -0.290134 |
| 3 3 | 1 1 | 151 | | -0.290320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.024964 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.024598 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022876 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.025340 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.025339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020098
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2320071465 6.3132356016
2 0.4422845017 12.0351735059
3 0.5060147560 13.7693619427
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.278407202416318
@@ 2 2 -124.068129847166830
@@ 2 3 -124.004399592821727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6957 %
Double Excitation Contribution : 5.3043 %
||T1||/||T2|| : 4.2253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928460 |
| 2 1 | 2 5 | 62 | | 0.247546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086224 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.104904 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050863 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063723 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194623
Printed all double excitations greater than 0.046062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4210 %
Double Excitation Contribution : 9.5790 %
||T1||/||T2|| : 3.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.256748 |
| 2 1 | 2 5 | 62 | | 0.896605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.068734 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.229650 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.076015 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.081688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190180
Printed all double excitations greater than 0.061900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1669 %
Double Excitation Contribution : 9.8331 %
||T1||/||T2|| : 3.0281
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 | 76 | | 0.293748 |
| 2 1 | 1 4 | 46 | | 0.845966 |
| 2 1 | 2 4 | 47 | | 0.248644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100654 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.109914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.189912
Printed all double excitations greater than 0.062716
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1266653190 3.4467386603
2 0.4348043867 11.8316292224
3 0.4772839224 12.9875561887
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.383749029911428
@@ 2 2 -124.075609962180465
@@ 2 3 -124.033130426506759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4867 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4404 %
||T1||/||T2|| : 13.9216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.919383 |
| 2 1 | 2 5 | 62 | | 0.378209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023328 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015378 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8822 %
Double Excitation Contribution (+/-): 0.1481 % / 0.9697 %
||T1||/||T2|| : 9.4054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.371290 |
| 2 1 | 2 5 | 62 | | 0.902810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022093 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.041074 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036871 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.037155 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.025418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5532 %
Double Excitation Contribution (+/-): 0.5175 % / 1.9293 %
||T1||/||T2|| : 6.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.903946 |
| 2 1 | 2 4 | 47 | | 0.325921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.033518 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.031285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031284
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2320071465 6.3132356016
2 0.4422845017 12.0351735059
3 0.5060147560 13.7693619427
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.278407202416318
@@ 3 2 -124.068129847166830
@@ 3 3 -124.004399592821727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6957 %
Double Excitation Contribution : 5.3043 %
||T1||/||T2|| : 4.2253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928460 |
| 3 1 | 2 5 | 62 | | 0.247546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086224 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.104904 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050863 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063723 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194623
Printed all double excitations greater than 0.046062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4210 %
Double Excitation Contribution : 9.5790 %
||T1||/||T2|| : 3.0724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.256748 |
| 3 1 | 2 5 | 62 | | 0.896605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.068734 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.229650 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.076015 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.081688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190180
Printed all double excitations greater than 0.061900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1669 %
Double Excitation Contribution : 9.8331 %
||T1||/||T2|| : 3.0281
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 | 82 | | 0.293748 |
| 3 1 | 1 4 | 46 | | 0.845966 |
| 3 1 | 2 4 | 47 | | 0.248644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100654 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.109914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.189912
Printed all double excitations greater than 0.062716
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1266653190 3.4467386603
2 0.4348043867 11.8316292224
3 0.4772839224 12.9875561887
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.383749029911428
@@ 3 2 -124.075609962180479
@@ 3 3 -124.033130426506744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4867 %
Double Excitation Contribution (+/-): 0.0729 % / 0.4404 %
||T1||/||T2|| : 13.9216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.919383 |
| 3 1 | 2 5 | 62 | | 0.378209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023328 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015378 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8822 %
Double Excitation Contribution (+/-): 0.1481 % / 0.9697 %
||T1||/||T2|| : 9.4054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.371290 |
| 3 1 | 2 5 | 62 | | 0.902810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022093 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025418 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.041074 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036871 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.037155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5532 %
Double Excitation Contribution (+/-): 0.5175 % / 1.9293 %
||T1||/||T2|| : 6.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.903946 |
| 3 1 | 2 4 | 47 | | 0.325921 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.031285 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.033518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031284
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.3860365613 10.5045891899
2 0.3958760898 10.7723363781
3 0.4409465784 11.9987667606
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.124377787521809
@@ 4 2 -124.114538259104933
@@ 4 3 -124.069467770479619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8059 %
Double Excitation Contribution : 23.1941 %
||T1||/||T2|| : 1.8197
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 | 46 | | 0.582593 |
| 2 3 | 2 1 | 47 | | 0.183559 |
| 3 2 | 1 1 | 31 | | 0.582593 |
| 3 2 | 2 1 | 32 | | 0.183559 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.356030 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.142827 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.142827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.175278
Printed all double excitations greater than 0.096321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4063 %
Double Excitation Contribution : 6.5937 %
||T1||/||T2|| : 3.7638
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 | 46 | | 0.648459 |
| 2 3 | 2 1 | 47 | | 0.202711 |
| 3 2 | 1 1 | 31 | | -0.648459 |
| 3 2 | 2 1 | 32 | | -0.202711 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.056541 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.056541 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.056541 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.056541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193294
Printed all double excitations greater than 0.051356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.4428 %
Double Excitation Contribution : 75.5572 %
||T1||/||T2|| : 0.5688
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 | 46 | | -0.270187 |
| 3 2 | 1 1 | 31 | | -0.270187 |
| 4 1 | 1 5 | 25 | | -0.283678 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.742938 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.290441 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.290441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.098879
Printed all double excitations greater than 0.173847
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.3820591331 10.3963578619
2 0.3842576873 10.4561835642
3 0.4298004296 11.6954646230
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.128355215763804
@@ 4 2 -124.126156661589164
@@ 4 3 -124.080613919287828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3226 %
Double Excitation Contribution (+/-): 0.6685 % / 10.0088 %
||T1||/||T2|| : 2.8923
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 | 46 | | 0.634010 |
| 2 3 | 2 1 | 47 | | 0.199079 |
| 3 2 | 1 1 | 31 | | -0.634010 |
| 3 2 | 2 1 | 32 | | -0.199079 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.244881 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.101819 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.101819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.189021
Printed all double excitations greater than 0.065352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8425 %
Double Excitation Contribution (+/-): 0.5539 % / 1.6036 %
||T1||/||T2|| : 6.7342
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 | 46 | | 0.661015 |
| 2 3 | 2 1 | 47 | | 0.207784 |
| 3 2 | 1 1 | 31 | | 0.661015 |
| 3 2 | 2 1 | 32 | | 0.207784 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.006409 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | -0.007230 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.011766 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.014671 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.006888 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.007131 |
| 1 2 3 1 | 7 1 1 3 | 88 31 | (-) 3328 | 0.006358 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.006695 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.015516 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.007330 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.015516 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.007330 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.006695 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.006409 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | 0.007230 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.006888 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.011766 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.014671 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.007131 |
| 3 1 1 2 | 1 19 3 1 | 31 94 | (-) 10075 | 0.006358 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007402 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.007493 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.006437 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.010564 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.023301 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.023049 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.025006 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.020407 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.010421 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.009417 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.013561 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.007466 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.010127 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022245 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.008206 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.010068 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.013770 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011541 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.014317 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.010544 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.012156 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.011517 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.009042 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006375 |
| 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | 0.008027 |
| 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | 0.007445 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.013102 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.018202 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.009906 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.012719 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.006798 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.008407 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022245 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.008206 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.013770 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.014317 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027545 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.009110 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.016935 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.019575 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.006513 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.010544 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.012156 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.011517 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.009042 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006375 |
| 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | 0.008027 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.008745 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011541 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007402 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.007684 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.008745 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.007493 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.006437 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.010564 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.023301 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.023049 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.025006 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.020407 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.010421 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.009417 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.013561 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.007466 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.010127 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.010068 |
| 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | 0.007445 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.013102 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.018202 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.009906 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.012719 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.006798 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.008407 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027545 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.009110 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.016935 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.019575 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.006513 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.007825 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.007684 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.007825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.005875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2145 %
Double Excitation Contribution (+/-): 0.8674 % / 41.9181 %
||T1||/||T2|| : 1.1564
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 | 46 | | 0.507791 |
| 2 3 | 2 1 | 47 | | 0.154343 |
| 3 2 | 1 1 | 31 | | -0.507791 |
| 3 2 | 2 1 | 32 | | -0.154343 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.542761 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.222832 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.222832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.151281
Printed all double excitations greater than 0.130821
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.5104143488697019
Iter. 1: Coupled cluster CC3 energy : -124.5237030309843504
Iter. 2: Coupled cluster CC3 energy : -124.5231260904410107
Iter. 3: Coupled cluster CC3 energy : -124.5237916728624583
Iter. 4: Coupled cluster CC3 energy : -124.5240176023096268
Iter. 5: Coupled cluster CC3 energy : -124.5239948439559754
Iter. 6: Coupled cluster CC3 energy : -124.5239892175734155
Iter. 7: Coupled cluster CC3 energy : -124.5239914596948836
Iter. 8: Coupled cluster CC3 energy : -124.5239907257107319
Iter. 9: Coupled cluster CC3 energy : -124.5239907455706714
Iter. 10: Coupled cluster CC3 energy : -124.5239907346800692
Iter. 11: Coupled cluster CC3 energy : -124.5239907071176901
Iter. 12: Coupled cluster CC3 energy : -124.5239907000944442
CC3 energy converged to within 0.10D-07 is -124.523990700094
Final 2-norm of the CC vector function: 1.81193044D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1435500202
Total RSTAR energy: -124.5104143489
Total CC3 energy: -124.5239907001
+--------------------------------------------+
! 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: 27462
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= 0.410841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3555527623 9.6750828220
2 0.3721435625 10.1265414617
3 0.4020375825 10.9399991234
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.168437937789548
@@ 1 2 -124.151847137548216
@@ 1 3 -124.121953117626617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4650 %
Double Excitation Contribution : 6.5350 %
||T1||/||T2|| : 3.7818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.896699 |
| 1 1 | 2 5 | 110 | | -0.232066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.082848 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.054211 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078734 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.061358 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.054500 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.061358 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.054500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.193355
Printed all double excitations greater than 0.051127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4958 %
Double Excitation Contribution : 34.5042 %
||T1||/||T2|| : 1.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.166745 |
| 2 2 | 1 1 | 136 | | -0.528743 |
| 2 2 | 2 1 | 137 | | -0.173755 |
| 3 3 | 1 1 | 151 | | 0.528743 |
| 3 3 | 2 1 | 152 | | 0.173755 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.287825 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.224992 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.287825 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.224992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.161859
Printed all double excitations greater than 0.117481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4230 %
Double Excitation Contribution : 19.5770 %
||T1||/||T2|| : 2.0268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.822665 |
| 2 2 | 1 1 | 136 | | -0.188278 |
| 3 3 | 1 1 | 151 | | -0.188278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.089274 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.165455 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.207796 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.165455 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.207796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.179358
Printed all double excitations greater than 0.088492
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= 0.402038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355608 9.676581
2 0.372210 10.128352
3 0.402079 10.941134
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.121911416102805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4704 %
Double Excitation Contribution : 6.5296 %
||T1||/||T2|| : 3.7835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.896668 |
| 1 1 | 2 5 | 110 | | -0.232264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.082817 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.054192 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078723 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.061307 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.054462 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.061307 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.054462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.193360
Printed all double excitations greater than 0.051106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.5326 %
Double Excitation Contribution : 34.4674 %
||T1||/||T2|| : 1.3789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.166761 |
| 2 2 | 1 1 | 136 | | -0.528902 |
| 2 2 | 2 1 | 137 | | -0.173785 |
| 3 3 | 1 1 | 151 | | 0.528902 |
| 3 3 | 2 1 | 152 | | 0.173785 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.287665 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.224912 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.287665 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.224912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.161904
Printed all double excitations greater than 0.117418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4360 %
Double Excitation Contribution : 19.5640 %
||T1||/||T2|| : 2.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.822591 |
| 2 2 | 1 1 | 136 | | -0.188436 |
| 3 3 | 1 1 | 151 | | -0.188436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.089246 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.165390 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.207747 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.165390 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.207747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.179372
Printed all double excitations greater than 0.088462
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= 0.372210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355798 9.681753
2 0.372442 10.134664
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= 0.372442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355797 9.681724
2 0.372441 10.134644
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.151549375125455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4983 %
Double Excitation Contribution : 6.5017 %
||T1||/||T2|| : 3.7922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.896705 |
| 1 1 | 2 5 | 110 | | -0.232565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.082755 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.054174 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078723 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.060943 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.054211 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.060943 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.054211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.193389
Printed all double excitations greater than 0.050997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8497 %
Double Excitation Contribution : 34.1503 %
||T1||/||T2|| : 1.3886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.166016 |
| 2 2 | 1 1 | 136 | | -0.530374 |
| 2 2 | 2 1 | 137 | | -0.174190 |
| 3 3 | 1 1 | 151 | | 0.530374 |
| 3 3 | 2 1 | 152 | | 0.174190 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.285993 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.223717 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.285993 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.223717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.162296
Printed all double excitations greater than 0.116877
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355899 9.684500
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355898 9.684487
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 -124.168092327866802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5129 %
Double Excitation Contribution : 6.4871 %
||T1||/||T2|| : 3.7967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.896687 |
| 1 1 | 2 5 | 110 | | -0.233041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.082715 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.054140 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078722 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.060757 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.054082 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.060757 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.054082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.193404
Printed all double excitations greater than 0.050939
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.377571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3127885385 8.5114090985
2 0.3651037728 9.9349790380
3 0.3749128713 10.2018981862
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.211202161561374
@@ 1 2 -124.158886927300003
@@ 1 3 -124.149077828794944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.2640 % / 1.0443 %
||T1||/||T2|| : 8.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.925082 |
| 1 1 | 3 5 | 111 | | -0.338725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031611 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.036755 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023404 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9815 %
Double Excitation Contribution (+/-): 1.3508 % / 1.6677 %
||T1||/||T2|| : 5.6683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.359442 |
| 2 2 | 1 1 | 136 | | 0.603334 |
| 2 2 | 2 1 | 137 | | 0.204876 |
| 3 3 | 1 1 | 151 | | 0.603399 |
| 3 3 | 2 1 | 152 | | 0.204897 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6783 %
Double Excitation Contribution (+/-): 0.3229 % / 0.9988 %
||T1||/||T2|| : 8.6406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.906276 |
| 2 2 | 1 1 | 136 | | -0.252579 |
| 3 3 | 1 1 | 151 | | -0.252745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.027377 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026112 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023691 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.026946 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.028953 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.028951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022993
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= 0.374913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312797 8.511648
2 0.365091 9.934625
3 0.374914 10.201918
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.149077087403825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.2640 % / 1.0442 %
||T1||/||T2|| : 8.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.925081 |
| 1 1 | 3 5 | 111 | | -0.338725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031611 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.036755 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023403 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9803 %
Double Excitation Contribution (+/-): 1.3515 % / 1.6682 %
||T1||/||T2|| : 5.6671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.358745 |
| 2 2 | 1 1 | 136 | | 0.603522 |
| 2 2 | 2 1 | 137 | | 0.204924 |
| 3 3 | 1 1 | 151 | | 0.603587 |
| 3 3 | 2 1 | 152 | | 0.204945 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6794 %
Double Excitation Contribution (+/-): 0.3222 % / 0.9983 %
||T1||/||T2|| : 8.6443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.906529 |
| 2 2 | 1 1 | 136 | | -0.252168 |
| 3 3 | 1 1 | 151 | | -0.252333 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.027384 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026119 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023697 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.026902 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.028964 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.028963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022983
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= 0.365091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312830 8.512526
2 0.365125 9.935561
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 -124.158865526173670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.2640 % / 1.0442 %
||T1||/||T2|| : 8.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.925078 |
| 1 1 | 3 5 | 111 | | -0.338725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031611 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.036755 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023402 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9879 %
Double Excitation Contribution (+/-): 1.3464 % / 1.6657 %
||T1||/||T2|| : 5.6744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.358683 |
| 2 2 | 1 1 | 136 | | 0.603573 |
| 2 2 | 2 1 | 137 | | 0.204922 |
| 3 3 | 1 1 | 151 | | 0.603635 |
| 3 3 | 2 1 | 152 | | 0.204942 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034711
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313099 8.519859
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313098 8.519837
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.210892456175287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7018 %
Double Excitation Contribution (+/-): 0.2615 % / 1.0368 %
||T1||/||T2|| : 8.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.925022 |
| 1 1 | 3 5 | 111 | | -0.339003 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031576 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.036724 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023176 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022788
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.506015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2293707500 6.2414956039
2 0.4360411742 11.8652839212
3 0.4905421887 13.3483319692
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.294619950126432
@@ 2 2 -124.087949525942022
@@ 2 3 -124.033448511348595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8303 %
Double Excitation Contribution : 6.1697 %
||T1||/||T2|| : 3.8998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.927071 |
| 2 1 | 2 5 | 62 | | 0.237509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094622 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111431 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052966 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065302 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193732
Printed all double excitations greater than 0.049678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3117 %
Double Excitation Contribution : 12.6883 %
||T1||/||T2|| : 2.6232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.239726 |
| 2 1 | 2 5 | 62 | | 0.876587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077401 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.253142 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077163 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083395 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.087660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.186881
Printed all double excitations greater than 0.071241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4734 %
Double Excitation Contribution : 22.5266 %
||T1||/||T2|| : 1.8545
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 | 76 | | 0.189732 |
| 2 1 | 1 4 | 46 | | 0.788355 |
| 2 1 | 2 4 | 47 | | 0.239828 |
| 2 1 | 2 5 | 62 | | 0.204741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.107979 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.139393 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.245089 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.127989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.176038
Printed all double excitations greater than 0.094924
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= 0.490542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229418 6.242795
2 0.436111 11.867174
3 0.490701 13.352646
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= 0.490701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229418 6.242783
2 0.436110 11.867157
3 0.490699 13.352608
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.033291372597176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8358 %
Double Excitation Contribution : 6.1642 %
||T1||/||T2|| : 3.9016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.927073 |
| 2 1 | 2 5 | 62 | | 0.237580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094573 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111412 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052952 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065294 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193738
Printed all double excitations greater than 0.049656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3403 %
Double Excitation Contribution : 12.6597 %
||T1||/||T2|| : 2.6266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.239952 |
| 2 1 | 2 5 | 62 | | 0.876770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077338 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.253054 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077169 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083407 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.087134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.186912
Printed all double excitations greater than 0.071161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6323 %
Double Excitation Contribution : 22.3677 %
||T1||/||T2|| : 1.8630
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 | 76 | | 0.190436 |
| 2 1 | 1 4 | 46 | | 0.789322 |
| 2 1 | 2 4 | 47 | | 0.240050 |
| 2 1 | 2 5 | 62 | | 0.204032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.108271 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.138383 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.243628 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.127070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.176218
Printed all double excitations greater than 0.094589
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= 0.436110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229579 6.247166
2 0.436344 11.873525
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= 0.436344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229579 6.247150
2 0.436343 11.873502
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.087647527248279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8564 %
Double Excitation Contribution : 6.1436 %
||T1||/||T2|| : 3.9086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.927092 |
| 2 1 | 2 5 | 62 | | 0.237857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094410 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111310 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052917 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065259 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193759
Printed all double excitations greater than 0.049572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4428 %
Double Excitation Contribution : 12.5572 %
||T1||/||T2|| : 2.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.240706 |
| 2 1 | 2 5 | 62 | | 0.877414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077326 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.252596 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077175 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083419 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.085330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.187022
Printed all double excitations greater than 0.070872
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230125 6.262018
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230124 6.261988
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 -124.293866886474476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9261 %
Double Excitation Contribution : 6.0739 %
||T1||/||T2|| : 3.9324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.927175 |
| 2 1 | 2 5 | 62 | | 0.238747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093833 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.110975 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052727 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065143 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049291
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.477284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1270529615 3.4572869515
2 0.4301266259 11.7043408755
3 0.4637948987 12.6205011831
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.396937738555323
@@ 2 2 -124.093864074224982
@@ 2 3 -124.060195801394599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3531 %
Double Excitation Contribution (+/-): 0.0956 % / 0.5513 %
||T1||/||T2|| : 12.3927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.921601 |
| 2 1 | 2 5 | 62 | | 0.371492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026552 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4856 %
Double Excitation Contribution (+/-): 0.2211 % / 1.2934 %
||T1||/||T2|| : 8.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.359944 |
| 2 1 | 2 5 | 62 | | 0.910703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025233 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044963 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037880 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.039023 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4996 %
Double Excitation Contribution (+/-): 2.3653 % / 7.1351 %
||T1||/||T2|| : 3.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.879709 |
| 2 1 | 2 4 | 47 | | 0.320369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.110272 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.130803 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.138473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190263
Printed all double excitations greater than 0.061646
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= 0.463795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127070 3.457761
2 0.430173 11.705608
3 0.463978 12.625488
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= 0.463978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127070 3.457757
2 0.430173 11.705598
3 0.463979 12.625498
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.060012185493079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3534 %
Double Excitation Contribution (+/-): 0.0955 % / 0.5511 %
||T1||/||T2|| : 12.3961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.921587 |
| 2 1 | 2 5 | 62 | | 0.371531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026556 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4885 %
Double Excitation Contribution (+/-): 0.2205 % / 1.2911 %
||T1||/||T2|| : 8.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.360077 |
| 2 1 | 2 5 | 62 | | 0.910603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025150 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044967 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037874 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.039025 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7070 %
Double Excitation Contribution (+/-): 2.3065 % / 6.9865 %
||T1||/||T2|| : 3.1242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.880606 |
| 2 1 | 2 4 | 47 | | 0.320724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.108241 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.128903 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.135999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.190480
Printed all double excitations greater than 0.060969
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= 0.430173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127124 3.459208
2 0.430303 11.709133
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= 0.430303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127123 3.459204
2 0.430302 11.709126
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.093688227001365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.0952 % / 0.5498 %
||T1||/||T2|| : 12.4112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.921548 |
| 2 1 | 2 5 | 62 | | 0.371643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026534 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4990 %
Double Excitation Contribution (+/-): 0.2186 % / 1.2823 %
||T1||/||T2|| : 8.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.360423 |
| 2 1 | 2 5 | 62 | | 0.910409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024868 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044870 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037848 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038980 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024503
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127532 3.470312
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127531 3.470305
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 -124.396459344371834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3700 %
Double Excitation Contribution (+/-): 0.0926 % / 0.5373 %
||T1||/||T2|| : 12.5594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.921255 |
| 2 1 | 2 5 | 62 | | 0.372509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026276 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015874
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.506015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2293707500 6.2414956039
2 0.4360411742 11.8652839212
3 0.4905421887 13.3483319692
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.294619950126418
@@ 3 2 -124.087949525942022
@@ 3 3 -124.033448511348581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8303 %
Double Excitation Contribution : 6.1697 %
||T1||/||T2|| : 3.8998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.927071 |
| 3 1 | 2 5 | 62 | | 0.237509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094622 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111431 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052966 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065302 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193732
Printed all double excitations greater than 0.049678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3117 %
Double Excitation Contribution : 12.6883 %
||T1||/||T2|| : 2.6232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.239726 |
| 3 1 | 2 5 | 62 | | 0.876587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077401 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.253142 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087660 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077163 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.186881
Printed all double excitations greater than 0.071241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4734 %
Double Excitation Contribution : 22.5266 %
||T1||/||T2|| : 1.8545
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 | 82 | | 0.189732 |
| 3 1 | 1 4 | 46 | | 0.788355 |
| 3 1 | 2 4 | 47 | | 0.239828 |
| 3 1 | 2 5 | 62 | | 0.204741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.107979 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.245089 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.139393 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.127989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.176038
Printed all double excitations greater than 0.094924
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= 0.490542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229418 6.242795
2 0.436111 11.867174
3 0.490701 13.352646
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= 0.490701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229418 6.242783
2 0.436110 11.867157
3 0.490699 13.352608
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.033291372597162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8358 %
Double Excitation Contribution : 6.1642 %
||T1||/||T2|| : 3.9016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.927073 |
| 3 1 | 2 5 | 62 | | 0.237580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094573 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111412 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052952 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065294 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193738
Printed all double excitations greater than 0.049656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3403 %
Double Excitation Contribution : 12.6597 %
||T1||/||T2|| : 2.6266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.239952 |
| 3 1 | 2 5 | 62 | | 0.876770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077338 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.253054 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087134 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077169 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.186912
Printed all double excitations greater than 0.071161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6323 %
Double Excitation Contribution : 22.3677 %
||T1||/||T2|| : 1.8630
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 | 82 | | 0.190436 |
| 3 1 | 1 4 | 46 | | 0.789322 |
| 3 1 | 2 4 | 47 | | 0.240050 |
| 3 1 | 2 5 | 62 | | 0.204032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.108271 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.243628 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.138383 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.127070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.176218
Printed all double excitations greater than 0.094589
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= 0.436110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229579 6.247166
2 0.436344 11.873525
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= 0.436344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229579 6.247150
2 0.436343 11.873502
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.087647527248279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8564 %
Double Excitation Contribution : 6.1436 %
||T1||/||T2|| : 3.9086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.927092 |
| 3 1 | 2 5 | 62 | | 0.237857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094410 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111310 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052917 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065259 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193759
Printed all double excitations greater than 0.049572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4428 %
Double Excitation Contribution : 12.5572 %
||T1||/||T2|| : 2.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.240706 |
| 3 1 | 2 5 | 62 | | 0.877414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077326 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.252596 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.085330 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077175 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.187022
Printed all double excitations greater than 0.070872
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230125 6.262018
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230124 6.261988
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 -124.293866886474461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9261 %
Double Excitation Contribution : 6.0739 %
||T1||/||T2|| : 3.9324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.927175 |
| 3 1 | 2 5 | 62 | | 0.238747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093833 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.110975 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052727 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065143 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049291
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.477284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1270529615 3.4572869515
2 0.4301266259 11.7043408755
3 0.4637948987 12.6205011831
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.396937738555309
@@ 3 2 -124.093864074224996
@@ 3 3 -124.060195801394585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3531 %
Double Excitation Contribution (+/-): 0.0956 % / 0.5513 %
||T1||/||T2|| : 12.3927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.921601 |
| 3 1 | 2 5 | 62 | | 0.371492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026552 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4856 %
Double Excitation Contribution (+/-): 0.2211 % / 1.2934 %
||T1||/||T2|| : 8.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.359944 |
| 3 1 | 2 5 | 62 | | 0.910703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037938 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044963 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037880 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.039023 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4996 %
Double Excitation Contribution (+/-): 2.3653 % / 7.1351 %
||T1||/||T2|| : 3.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.879709 |
| 3 1 | 2 4 | 47 | | 0.320369 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.130803 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.110272 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.138473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190263
Printed all double excitations greater than 0.061646
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= 0.463795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127070 3.457761
2 0.430173 11.705608
3 0.463978 12.625488
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= 0.463978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127070 3.457757
2 0.430173 11.705598
3 0.463979 12.625498
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.060012185493065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3534 %
Double Excitation Contribution (+/-): 0.0955 % / 0.5511 %
||T1||/||T2|| : 12.3961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.921587 |
| 3 1 | 2 5 | 62 | | 0.371531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026556 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4885 %
Double Excitation Contribution (+/-): 0.2205 % / 1.2911 %
||T1||/||T2|| : 8.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.360077 |
| 3 1 | 2 5 | 62 | | 0.910603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037885 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044967 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037874 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.039025 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7070 %
Double Excitation Contribution (+/-): 2.3065 % / 6.9865 %
||T1||/||T2|| : 3.1242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.880606 |
| 3 1 | 2 4 | 47 | | 0.320724 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.128903 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.108241 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.135999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.190480
Printed all double excitations greater than 0.060969
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= 0.430173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127124 3.459208
2 0.430303 11.709133
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= 0.430303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127123 3.459204
2 0.430302 11.709126
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.093688227001380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.0952 % / 0.5498 %
||T1||/||T2|| : 12.4112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.921548 |
| 3 1 | 2 5 | 62 | | 0.371643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026534 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4990 %
Double Excitation Contribution (+/-): 0.2186 % / 1.2823 %
||T1||/||T2|| : 8.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.360423 |
| 3 1 | 2 5 | 62 | | 0.910409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037638 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044870 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037848 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038980 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.024868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024503
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127532 3.470312
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127531 3.470305
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 -124.396459344371820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3700 %
Double Excitation Contribution (+/-): 0.0926 % / 0.5373 %
||T1||/||T2|| : 12.5594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.921255 |
| 3 1 | 2 5 | 62 | | 0.372509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026276 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015874
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.440947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3719013677 10.1199510057
2 0.3878554356 10.5540832759
3 0.4113312789 11.1928934678
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.152089332357903
@@ 4 2 -124.136135264499146
@@ 4 3 -124.112659421192987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1885 %
Double Excitation Contribution : 44.8115 %
||T1||/||T2|| : 1.1098
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 | 46 | | 0.485201 |
| 2 3 | 2 1 | 47 | | 0.159543 |
| 3 2 | 1 1 | 31 | | 0.485201 |
| 3 2 | 2 1 | 32 | | 0.159543 |
| 4 1 | 1 5 | 25 | | -0.153921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.532255 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.207926 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.207926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.148578
Printed all double excitations greater than 0.133883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0228 %
Double Excitation Contribution : 10.9772 %
||T1||/||T2|| : 2.8478
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 | 46 | | 0.630634 |
| 2 3 | 2 1 | 47 | | 0.206142 |
| 3 2 | 1 1 | 31 | | -0.630634 |
| 3 2 | 2 1 | 32 | | -0.206142 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.086362 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.086362 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.086362 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.086362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.188704
Printed all double excitations greater than 0.066264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7737 %
Double Excitation Contribution : 60.2263 %
||T1||/||T2|| : 0.8127
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 | 46 | | -0.398530 |
| 2 3 | 2 1 | 47 | | -0.129726 |
| 3 2 | 1 1 | 31 | | -0.398530 |
| 3 2 | 2 1 | 32 | | -0.129726 |
| 4 1 | 1 5 | 25 | | -0.202728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.643278 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.245568 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.245568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.126133
Printed all double excitations greater than 0.155211
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= 0.411331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372139 10.126407
2 0.387984 10.557592
3 0.411621 11.200780
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= 0.411621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372137 10.126353
2 0.387983 10.557567
3 0.411618 11.200707
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.112372288332267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.5077 %
Double Excitation Contribution : 44.4923 %
||T1||/||T2|| : 1.1170
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 | 46 | | 0.486748 |
| 2 3 | 2 1 | 47 | | 0.159983 |
| 3 2 | 1 1 | 31 | | 0.486748 |
| 3 2 | 2 1 | 32 | | 0.159983 |
| 4 1 | 1 5 | 25 | | -0.153528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.530010 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.207152 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.207152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.149007
Printed all double excitations greater than 0.133405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1003 %
Double Excitation Contribution : 10.8997 %
||T1||/||T2|| : 2.8591
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 | 46 | | 0.630942 |
| 2 3 | 2 1 | 47 | | 0.206120 |
| 3 2 | 1 1 | 31 | | -0.630942 |
| 3 2 | 2 1 | 32 | | -0.206120 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.085839 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.085839 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.085839 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.085839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.188786
Printed all double excitations greater than 0.066029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5859 %
Double Excitation Contribution : 60.4141 %
||T1||/||T2|| : 0.8095
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 | 46 | | -0.397305 |
| 2 3 | 2 1 | 47 | | -0.129207 |
| 3 2 | 1 1 | 31 | | -0.397305 |
| 3 2 | 2 1 | 32 | | -0.129207 |
| 4 1 | 1 5 | 25 | | -0.203591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.644784 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.246256 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.246256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.125835
Printed all double excitations greater than 0.155453
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= 0.387983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372321 10.131374
2 0.388080 10.560181
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.135911184621690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.7555 %
Double Excitation Contribution : 44.2445 %
||T1||/||T2|| : 1.1226
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 | 46 | | 0.487956 |
| 2 3 | 2 1 | 47 | | 0.160301 |
| 3 2 | 1 1 | 31 | | 0.487956 |
| 3 2 | 2 1 | 32 | | 0.160301 |
| 4 1 | 1 5 | 25 | | -0.153200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.528256 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.206557 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.206557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.149339
Printed all double excitations greater than 0.133033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1583 %
Double Excitation Contribution : 10.8417 %
||T1||/||T2|| : 2.8677
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 | 46 | | 0.631168 |
| 2 3 | 2 1 | 47 | | 0.206119 |
| 3 2 | 1 1 | 31 | | -0.631168 |
| 3 2 | 2 1 | 32 | | -0.206119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.085434 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.085434 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.085434 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.085434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.188847
Printed all double excitations greater than 0.065854
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372442 10.134657
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372441 10.134635
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.151549691950891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.9116 %
Double Excitation Contribution : 44.0884 %
||T1||/||T2|| : 1.1261
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 | 46 | | 0.488713 |
| 2 3 | 2 1 | 47 | | 0.160500 |
| 3 2 | 1 1 | 31 | | 0.488713 |
| 3 2 | 2 1 | 32 | | 0.160500 |
| 4 1 | 1 5 | 25 | | -0.153016 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.527155 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.206183 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.206183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.149548
Printed all double excitations greater than 0.132798
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.429800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3609855473 9.8229164210
2 0.3783000600 10.2940682784
3 0.4000527833 10.8859899906
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.163005152825491
@@ 4 2 -124.145690640127185
@@ 4 3 -124.123937916794972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.7748 %
Double Excitation Contribution (+/-): 1.6103 % / 35.6149 %
||T1||/||T2|| : 1.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.529819 |
| 2 3 | 2 1 | 47 | | 0.172973 |
| 3 2 | 1 1 | 31 | | -0.529819 |
| 3 2 | 2 1 | 32 | | -0.172973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.492340 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.201918 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.201918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.158461
Printed all double excitations greater than 0.122025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3760 %
Double Excitation Contribution (+/-): 0.8890 % / 2.7350 %
||T1||/||T2|| : 5.1569
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 | 46 | | 0.653852 |
| 2 3 | 2 1 | 47 | | 0.213380 |
| 3 2 | 1 1 | 31 | | 0.653852 |
| 3 2 | 2 1 | 32 | | 0.213380 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.043132 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.043132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196343
Printed all double excitations greater than 0.038074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1618 %
Double Excitation Contribution (+/-): 1.0870 % / 13.7512 %
||T1||/||T2|| : 2.3957
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 | 46 | | 0.616860 |
| 2 3 | 2 1 | 47 | | 0.199912 |
| 3 2 | 1 1 | 31 | | -0.616860 |
| 3 2 | 2 1 | 32 | | -0.199912 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.276670 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.112079 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.112079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.184566
Printed all double excitations greater than 0.077041
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= 0.400053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361336 9.832457
2 0.378388 10.296468
3 0.400306 10.892885
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= 0.400306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361334 9.832400
2 0.378390 10.296509
3 0.400306 10.892872
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.123685023666667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.2479 %
Double Excitation Contribution (+/-): 1.5908 % / 35.1613 %
||T1||/||T2|| : 1.3118
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 | 46 | | 0.531823 |
| 2 3 | 2 1 | 47 | | 0.173582 |
| 3 2 | 1 1 | 31 | | -0.531823 |
| 3 2 | 2 1 | 32 | | -0.173582 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.489037 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.200635 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.200635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.159057
Printed all double excitations greater than 0.121247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4014 %
Double Excitation Contribution (+/-): 0.8837 % / 2.7148 %
||T1||/||T2|| : 5.1758
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 | 46 | | 0.653964 |
| 2 3 | 2 1 | 47 | | 0.213329 |
| 3 2 | 1 1 | 31 | | 0.653964 |
| 3 2 | 2 1 | 32 | | 0.213329 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042843 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.037940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0191 %
Double Excitation Contribution (+/-): 1.0825 % / 13.8984 %
||T1||/||T2|| : 2.3823
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 | 46 | | 0.616376 |
| 2 3 | 2 1 | 47 | | 0.199628 |
| 3 2 | 1 1 | 31 | | -0.616376 |
| 3 2 | 2 1 | 32 | | -0.199628 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.278970 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.113056 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.113056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.184412
Printed all double excitations greater than 0.077410
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= 0.378390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361586 9.839248
2 0.378448 10.298107
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.145542228467235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.5873 %
Double Excitation Contribution (+/-): 1.5763 % / 34.8365 %
||T1||/||T2|| : 1.3215
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 | 46 | | 0.533263 |
| 2 3 | 2 1 | 47 | | 0.173991 |
| 3 2 | 1 1 | 31 | | -0.533263 |
| 3 2 | 2 1 | 32 | | -0.173991 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.486657 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.199711 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.199711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.159483
Printed all double excitations greater than 0.120686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4189 %
Double Excitation Contribution (+/-): 0.8801 % / 2.7009 %
||T1||/||T2|| : 5.1889
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 | 46 | | 0.654040 |
| 2 3 | 2 1 | 47 | | 0.213300 |
| 3 2 | 1 1 | 31 | | 0.654040 |
| 3 2 | 2 1 | 32 | | 0.213300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042643 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037847
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361773 9.844333
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361772 9.844330
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.162218233305722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.8427 %
Double Excitation Contribution (+/-): 1.5654 % / 34.5918 %
||T1||/||T2|| : 1.3288
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 | 46 | | 0.534346 |
| 2 3 | 2 1 | 47 | | 0.174298 |
| 3 2 | 1 1 | 31 | | -0.534346 |
| 3 2 | 2 1 | 32 | | -0.174298 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.484857 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.199013 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.199013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.159803
Printed all double excitations greater than 0.120262
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1435500202
Total MP2 energy: -124.4982551150
Total CC2 energy: -124.5049745622
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3585928 | 9.75781 | 78702.033 | 96.52 |
| ^1A1 | 2 | 0.3821598 | 10.39910 | 83874.376 | 93.76 |
| ^1A1 | 3 | 0.4112903 | 11.19178 | 90267.796 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3127765 | 8.51108 | 68646.515 | 99.39 |
| ^3A1 | 2 | 0.3606249 | 9.81310 | 79148.019 | 98.09 |
| ^3A1 | 3 | 0.3699324 | 10.06637 | 81190.772 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2311905 | 6.29101 | 50740.450 | 97.02 |
| ^1B1 | 2 | 0.4448466 | 12.10489 | 97632.545 | 96.54 |
| ^1B1 | 3 | 0.4964911 | 13.51021 | 108967.211 | 93.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1199337 | 3.26356 | 26322.397 | 99.68 |
| ^3B1 | 2 | 0.4293912 | 11.68433 | 94240.480 | 99.36 |
| ^3B1 | 3 | 0.4683217 | 12.74368 | 102784.733 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2311905 | 6.29101 | 50740.450 | 97.02 |
| ^1B2 | 2 | 0.4448466 | 12.10489 | 97632.545 | 96.54 |
| ^1B2 | 3 | 0.4964911 | 13.51021 | 108967.211 | 93.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1199337 | 3.26356 | 26322.397 | 99.68 |
| ^3B2 | 2 | 0.4293912 | 11.68433 | 94240.480 | 99.36 |
| ^3B2 | 3 | 0.4683217 | 12.74368 | 102784.733 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3821597 | 10.39909 | 83874.349 | 92.39 |
| ^1A2 | 2 | 0.3825518 | 10.40976 | 83960.413 | 93.00 |
| ^1A2 | 3 | 0.6384672 | 17.37358 | 140127.354 | 92.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3732444 | 10.15650 | 81917.677 | 97.71 |
| ^3A2 | 2 | 0.3818854 | 10.39163 | 83814.160 | 97.47 |
| ^3A2 | 3 | 0.6278545 | 17.08479 | 137798.135 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1463817128
2 ^1A1 -124.1228147840
3 ^1A1 -124.0936842190
1 ^3A1 -124.1921980208
2 ^3A1 -124.1443496514
3 ^3A1 -124.1350421842
1 ^1B1 -124.2737840587
2 ^1B1 -124.0601279534
3 ^1B1 -124.0084834149
1 ^3B1 -124.3850408944
2 ^3B1 -124.0755833349
3 ^3B1 -124.0366528533
1 ^1B2 -124.2737840587
2 ^1B2 -124.0601279534
3 ^1B2 -124.0084834149
1 ^3B2 -124.3850408944
2 ^3B2 -124.0755833349
3 ^3B2 -124.0366528533
1 ^1A2 -124.1228149036
2 ^1A2 -124.1224227685
3 ^1A2 -123.8665073556
1 ^3A2 -124.1317301614
2 ^3A2 -124.1230891461
3 ^3A2 -123.8771200565
Total SCF energy: -124.1435500202
Total RSTAR energy: -124.5049745622
Total CCSD energy: -124.5104143489
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3643329 | 9.91400 | 79961.828 | 95.09 |
| ^1A1 | 2 | 0.3860365 | 10.50459 | 84725.209 | 82.68 |
| ^1A1 | 3 | 0.4108409 | 11.17955 | 90169.157 | 88.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3194650 | 8.69308 | 70114.457 | 99.02 |
| ^3A1 | 2 | 0.3691598 | 10.04535 | 81021.201 | 98.12 |
| ^3A1 | 3 | 0.3775708 | 10.27422 | 82867.206 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2320071 | 6.31324 | 50919.682 | 94.70 |
| ^1B1 | 2 | 0.4422845 | 12.03517 | 97070.227 | 90.42 |
| ^1B1 | 3 | 0.5060148 | 13.76936 | 111057.401 | 90.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1266653 | 3.44674 | 27799.824 | 99.49 |
| ^3B1 | 2 | 0.4348044 | 11.83163 | 95428.532 | 98.88 |
| ^3B1 | 3 | 0.4772839 | 12.98756 | 104751.712 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2320071 | 6.31324 | 50919.682 | 94.70 |
| ^1B2 | 2 | 0.4422845 | 12.03517 | 97070.227 | 90.42 |
| ^1B2 | 3 | 0.5060148 | 13.76936 | 111057.401 | 90.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1266653 | 3.44674 | 27799.824 | 99.49 |
| ^3B2 | 2 | 0.4348044 | 11.83163 | 95428.532 | 98.88 |
| ^3B2 | 3 | 0.4772839 | 12.98756 | 104751.712 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3860366 | 10.50459 | 84725.231 | 76.81 |
| ^1A2 | 2 | 0.3958761 | 10.77234 | 86884.758 | 93.41 |
| ^1A2 | 3 | 0.4409466 | 11.99877 | 96776.587 | 24.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3820591 | 10.39636 | 83852.287 | 89.32 |
| ^3A2 | 2 | 0.3842577 | 10.45618 | 84334.813 | 97.84 |
| ^3A2 | 3 | 0.4298004 | 11.69546 | 94330.290 | 57.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1460814480
2 ^1A1 -124.1243778901
3 ^1A1 -124.0995734383
1 ^3A1 -124.1909493722
2 ^3A1 -124.1412545917
3 ^3A1 -124.1328435748
1 ^1B1 -124.2784072024
2 ^1B1 -124.0681298472
3 ^1B1 -124.0043995928
1 ^3B1 -124.3837490299
2 ^3B1 -124.0756099622
3 ^3B1 -124.0331304265
1 ^1B2 -124.2784072024
2 ^1B2 -124.0681298472
3 ^1B2 -124.0043995928
1 ^3B2 -124.3837490299
2 ^3B2 -124.0756099622
3 ^3B2 -124.0331304265
1 ^1A2 -124.1243777875
2 ^1A2 -124.1145382591
3 ^1A2 -124.0694677705
1 ^3A2 -124.1283552158
2 ^3A2 -124.1261566616
3 ^3A2 -124.0806139193
Total SCF energy: -124.1435500202
Total RSTAR energy: -124.5104143489
Total CC3 energy: -124.5239907001
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3558984 | 9.68449 | 78110.663 | 93.51 |
| ^1A1 | 2 | 0.3724413 | 10.13464 | 81741.422 | 65.85 |
| ^1A1 | 3 | 0.4020793 | 10.94113 | 88246.202 | 80.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3130982 | 8.51984 | 68717.121 | 98.70 |
| ^3A1 | 2 | 0.3651252 | 9.93556 | 80135.712 | 96.99 |
| ^3A1 | 3 | 0.3749136 | 10.20192 | 82284.026 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2301238 | 6.26199 | 50506.339 | 93.93 |
| ^1B1 | 2 | 0.4363432 | 11.87350 | 95766.256 | 87.44 |
| ^1B1 | 3 | 0.4906993 | 13.35261 | 107696.053 | 77.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1275314 | 3.47030 | 27989.897 | 99.37 |
| ^3B1 | 2 | 0.4303025 | 11.70913 | 94440.476 | 98.50 |
| ^3B1 | 3 | 0.4639785 | 12.62550 | 101831.513 | 90.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2301238 | 6.26199 | 50506.339 | 93.93 |
| ^1B2 | 2 | 0.4363432 | 11.87350 | 95766.256 | 87.44 |
| ^1B2 | 3 | 0.4906993 | 13.35261 | 107696.053 | 77.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1275314 | 3.47030 | 27989.897 | 99.37 |
| ^3B2 | 2 | 0.4303025 | 11.70913 | 94440.476 | 98.50 |
| ^3B2 | 3 | 0.4639785 | 12.62550 | 101831.513 | 90.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3724410 | 10.13464 | 81741.352 | 55.91 |
| ^1A2 | 2 | 0.3880795 | 10.56018 | 85173.608 | 89.16 |
| ^1A2 | 3 | 0.4116184 | 11.20071 | 90339.798 | 39.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3617725 | 9.84433 | 79399.878 | 63.84 |
| ^3A2 | 2 | 0.3784485 | 10.29811 | 83059.838 | 96.42 |
| ^3A2 | 3 | 0.4003057 | 10.89287 | 87856.940 | 85.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1680923279
2 ^1A1 -124.1515493751
3 ^1A1 -124.1219114161
1 ^3A1 -124.2108924562
2 ^3A1 -124.1588655262
3 ^3A1 -124.1490770874
1 ^1B1 -124.2938668865
2 ^1B1 -124.0876475272
3 ^1B1 -124.0332913726
1 ^3B1 -124.3964593444
2 ^3B1 -124.0936882270
3 ^3B1 -124.0600121855
1 ^1B2 -124.2938668865
2 ^1B2 -124.0876475272
3 ^1B2 -124.0332913726
1 ^3B2 -124.3964593444
2 ^3B2 -124.0936882270
3 ^3B2 -124.0600121855
1 ^1A2 -124.1515496920
2 ^1A2 -124.1359111846
3 ^1A2 -124.1123722883
1 ^3A2 -124.1622182333
2 ^3A2 -124.1455422285
3 ^3A2 -124.1236850237
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 29462.359 2992.868
Date and time (Linux) : Wed Oct 9 16:32:31 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 11 minutes 4 seconds
Total wall time used in DALTON: 49 minutes 53 seconds
Date and time (Linux) : Wed Oct 9 16:32:31 2019
Host name : nazare076.cluster
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