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BSE-PES/Data/diatomics/BF/TZ/bf_bf-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:41:21 2019
Host name : nazare077.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 1.800
*******************************************************************
*********** 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 0.66038862 Isotope 1
5 : 0.00000000 0.00000000 -1.13961138 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 -1.1396113759
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6603886241
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.323994 0.000000 1.000000 0.000000
IC 6.323994 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79914.53 MHz ( 2.665662 cm-1)
@ Nuclear repulsion energy : 25.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.24544074 0.62384809 2.08093324
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 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 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
-26.387605 -7.741042 -1.790676 -0.779286 -0.359801
-0.126690
Huckel EWMO eigenvalues for symmetry : 2
-0.804821 -0.235079
Huckel EWMO eigenvalues for symmetry : 3
-0.804821 -0.235079
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:41:22 2019
Host name : nazare077.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 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.575055068 2.95D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.993023
@ MULPOP B 0.22; F -0.22;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.935833755 7.94D-01 -3.61D-01 5 1 1 0
Virial theorem: -V/T = 1.978179
@ MULPOP B -0.19; F 0.19;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.958650446 2.20D-01 -2.28D-02 5 1 1 0
Virial theorem: -V/T = 1.988296
@ MULPOP B -0.28; F 0.28;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.961581903 7.21D-02 -2.93D-03 5 1 1 0
Virial theorem: -V/T = 1.985646
@ MULPOP B -0.25; F 0.25;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.961954627 1.38D-02 -3.73D-04 5 1 1 0
Virial theorem: -V/T = 1.986337
@ MULPOP B -0.27; F 0.27;
-----------------------------------------------------------------------------
@ 6 -123.961983048 2.17D-03 -2.84D-05 5 1 1 0
Virial theorem: -V/T = 1.986261
@ MULPOP B -0.27; F 0.27;
-----------------------------------------------------------------------------
@ 7 -123.961983869 3.51D-04 -8.21D-07 5 1 1 0
Virial theorem: -V/T = 1.986276
@ MULPOP B -0.27; F 0.27;
-----------------------------------------------------------------------------
@ 8 -123.961983884 4.91D-05 -1.48D-08 5 1 1 0
Virial theorem: -V/T = 1.986274
@ MULPOP B -0.27; F 0.27;
-----------------------------------------------------------------------------
@ 9 -123.961983884 6.48D-06 -3.08D-10 5 1 1 0
Virial theorem: -V/T = 1.986274
@ MULPOP B -0.27; F 0.27;
-----------------------------------------------------------------------------
@ 10 -123.961983884 6.99D-07 -2.70D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.961983883924 6.99D-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 -26.44133462 -7.64112916 -1.88323786 -0.97504524 -0.36845433
0.15884555 0.23857307 0.54369261 0.54526054 0.76532289
0.92231574 0.96476417 1.49971732 1.74111129 1.93565038
2.05091129 2.26560511 2.37748149 2.80524357 3.39182937
3.58305054 4.25174030 4.85920364 6.49596003 7.45099155
2 B1 -0.89049334 0.13063224 0.35910698 0.69810349 0.94027351
1.21655725 1.92532349 2.05148212 2.35759487 2.48660378
3.36178911 5.04682269 7.24825303 7.60281919 9.04325395
10.14176434
3 B2 -0.89049334 0.13063224 0.35910698 0.69810349 0.94027351
1.21655725 1.92532349 2.05148212 2.35759487 2.48660378
3.36178911 5.04682269 7.24825303 7.60281919 9.04325395
10.14176434
4 A2 0.54369261 1.74111129 2.05091129 2.80524357 7.45099155
8.98570468
E(LUMO) : 0.13063224 au (symmetry 3)
- E(HOMO) : -0.36845433 au (symmetry 1)
------------------------------------------
gap : 0.49908657 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.387 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.961983883924
@ Nuclear repulsion: 25.000000000000
@ Electronic energy: -148.961983883924
@ Final gradient norm: 0.000000698724
Date and time (Linux) : Wed Oct 9 15:41:22 2019
Host name : nazare077.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 0.0016 0.9969 -0.0568 0.0324 0.0027 0.0122 0.0888
2 B :s 0.0062 0.0055 0.3505 -0.4202 0.7057 -0.0483 0.0057
3 B :s 0.0005 0.0096 -0.0147 0.0068 -0.0414 -0.6628 -0.7376
4 B :s -0.0031 -0.0061 -0.1217 0.1746 0.3018 2.8833 3.4392
5 B :pz 0.0009 0.0377 0.4544 -0.5515 -0.6337 0.2745 0.1912
6 B :pz 0.0033 -0.0232 -0.1723 0.1973 0.1208 -0.5729 0.9539
7 B :pz -0.0003 -0.0128 -0.1595 0.2063 0.1204 1.0008 -1.0885
8 B :dxx -0.0001 -0.0019 -0.0157 0.0145 0.0069 -0.0735 -0.1308
9 B :dyy -0.0001 -0.0019 -0.0157 0.0145 0.0069 -0.0735 -0.1308
10 B :dzz 0.0001 0.0042 0.0289 -0.0266 -0.0192 -0.1073 -0.0609
11 B :dxx 0.0002 0.0005 -0.0168 0.0155 -0.0053 -0.4722 -0.6668
12 B :dyy 0.0002 0.0005 -0.0168 0.0155 -0.0053 -0.4722 -0.6668
13 B :dzz 0.0008 0.0013 0.0062 -0.0118 -0.0306 -0.4072 -0.6424
14 B :fxxz -0.0002 0.0002 0.0023 -0.0050 -0.0011 0.0508 -0.0594
15 B :fyyz -0.0002 0.0002 0.0023 -0.0050 -0.0011 0.0508 -0.0594
16 B :fzzz -0.0001 0.0018 0.0121 -0.0128 -0.0056 0.0529 -0.0493
17 F :s 0.9942 -0.0030 -0.0120 0.0051 -0.0037 -0.0165 -0.0045
18 F :s -0.0182 0.0063 0.9091 0.2728 -0.1415 -0.2358 0.0633
19 F :s 0.0079 -0.0042 -0.0113 0.0116 0.0068 0.0724 -0.0316
20 F :s -0.0061 0.0023 -0.2106 0.2859 -0.0141 -0.6301 -0.1321
21 F :pz -0.0029 -0.0176 -0.2280 0.9698 0.1116 -0.1217 -0.0752
22 F :pz 0.0018 0.0201 0.0737 -0.0924 -0.0262 0.0139 0.1022
23 F :pz 0.0026 0.0046 0.0884 -0.1454 -0.0275 -0.1140 0.2525
27 F :dxx 0.0031 -0.0031 -0.0058 0.0104 0.0072 0.0471 -0.0223
28 F :dyy 0.0031 -0.0031 -0.0058 0.0104 0.0072 0.0471 -0.0223
29 F :dzz 0.0028 -0.0030 0.0060 -0.0051 0.0015 0.0830 -0.0471
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 0.1297 0.0799 0.2567 0.2952 -0.1827 0.0000
2 B :s -0.0000 0.7172 0.8982 1.3896 1.6509 -0.9360 0.0000
3 B :s 0.0000 -0.7199 -2.0768 0.4663 -0.5636 1.1390 0.0000
4 B :s -0.0000 1.3483 3.6666 -1.2247 1.3792 -0.5622 -0.0000
5 B :pz 0.0000 0.2932 -0.0585 0.4417 -1.6872 -2.1135 0.0000
6 B :pz -0.0000 -2.0927 -3.3036 -0.1597 4.8433 4.2672 -0.0000
7 B :pz -0.0000 0.5948 0.1459 -1.0635 0.0799 0.1666 -0.0000
8 B :dxx 0.0234 -0.0600 -0.2437 0.0657 -0.1269 -0.1188 0.1824
9 B :dyy -0.0234 -0.0600 -0.2437 0.0657 -0.1269 -0.1188 -0.1824
10 B :dzz 0.0000 -0.1176 -0.3672 -0.0191 0.0497 0.5065 0.0000
11 B :dxx -0.5092 -0.6932 -1.0054 0.0998 -0.8422 0.4785 -0.1618
12 B :dyy 0.5092 -0.6932 -1.0054 0.0998 -0.8422 0.4785 0.1618
13 B :dzz -0.0000 0.0343 -2.3613 -0.5439 0.0691 0.0576 -0.0000
14 B :fxxz -0.0204 0.1416 0.1507 0.0537 -0.3709 -0.3961 0.3601
15 B :fyyz 0.0204 0.1416 0.1507 0.0537 -0.3709 -0.3961 -0.3601
16 B :fzzz 0.0000 0.1815 0.0663 -0.0362 -0.2815 -0.3658 -0.0000
17 F :s -0.0000 0.0121 0.0013 0.0573 -0.1044 0.0236 -0.0000
18 F :s -0.0000 0.1616 0.2144 -0.1448 -0.5105 0.3430 -0.0000
19 F :s -0.0000 -0.0397 0.0349 -0.4019 -0.3423 0.0759 -0.0000
20 F :s 0.0000 0.0412 3.8434 2.1033 0.1973 -1.1583 0.0000
21 F :pz 0.0000 -0.1872 0.1828 -0.0522 -0.0687 -0.6640 0.0000
22 F :pz 0.0000 -0.2450 -0.2510 -0.8093 0.9105 0.3346 0.0000
23 F :pz 0.0000 -0.0321 -0.4315 2.0627 -1.0299 0.9272 0.0000
24 F :dxx -0.0049 -0.0054 0.0032 -0.0489 -0.0167 0.0049 0.0100
25 F :dyy 0.0049 -0.0054 0.0032 -0.0489 -0.0167 0.0049 -0.0100
26 F :dzz -0.0000 -0.0032 0.0082 -0.0277 -0.0337 0.0078 -0.0000
27 F :dxx -0.0096 -0.0531 -0.0076 -0.2790 -0.2393 0.1450 0.1645
28 F :dyy 0.0096 -0.0531 -0.0076 -0.2790 -0.2393 0.1450 -0.1645
29 F :dzz -0.0000 0.0687 0.0937 -0.3243 -0.4104 -0.2227 -0.0000
30 F :fxxz 0.0012 0.0153 0.0045 0.0495 -0.0518 -0.0132 0.0069
31 F :fyyz -0.0012 0.0153 0.0045 0.0495 -0.0518 -0.0132 -0.0069
32 F :fzzz -0.0000 0.0040 0.0021 0.0545 -0.0325 0.0015 -0.0000
Orbital 15
1 B :s -0.2901
2 B :s -0.2128
3 B :s 4.6974
4 B :s -3.2755
5 B :pz -0.4552
6 B :pz 7.2028
7 B :pz 0.0404
8 B :dxx 0.5728
9 B :dyy 0.5728
10 B :dzz 0.8788
11 B :dxx 1.1815
12 B :dyy 1.1815
13 B :dzz 2.6872
14 B :fxxz -0.3076
15 B :fyyz -0.3076
16 B :fzzz -0.0825
17 F :s 0.1989
18 F :s 0.9180
19 F :s 0.7574
20 F :s -13.2809
21 F :pz 0.0308
22 F :pz 0.8408
23 F :pz 2.2274
24 F :dxx 0.0412
25 F :dyy 0.0412
26 F :dzz 0.0575
27 F :dxx 0.5804
28 F :dyy 0.5804
29 F :dzz 0.5807
30 F :fxxz -0.0259
31 F :fyyz -0.0259
32 F :fzzz -0.0244
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.4217 -0.5331 0.3458 0.0977 -1.3994 -4.1964 0.0000
2 B :px 0.1689 0.5828 1.8506 -1.4978 1.2888 7.3106 -0.0000
3 B :px 0.1329 -0.9208 -1.1043 0.0720 -0.2840 0.7444 -0.0000
4 B :dxz -0.0482 0.0212 0.0460 0.0172 -0.1764 0.2331 -0.0000
5 B :dxz -0.0098 -0.0212 -0.1602 -1.6505 -0.9734 0.7468 -0.0000
6 B :fxxx -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 -0.2040
7 B :fxyy -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 0.6120
8 B :fxzz -0.0134 -0.0419 -0.1125 -0.0288 -0.2606 -0.3105 -0.0000
9 F :px -0.9148 0.3129 -0.2335 0.3108 -0.1726 0.2632 -0.0000
10 F :px 0.0059 -0.0634 0.0031 0.2594 -0.9391 0.2355 0.0000
11 F :px 0.0484 0.1680 -0.2349 1.0770 2.5348 -1.8682 0.0000
12 F :dxz 0.0099 0.0012 -0.0114 0.0130 0.0278 -0.0123 -0.0000
13 F :dxz 0.0258 0.0057 -0.0067 -0.0677 -0.0309 0.2653 -0.0000
14 F :fxxx -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 -0.0012
15 F :fxyy -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 0.0036
16 F :fxzz -0.0065 0.0048 -0.0051 -0.0135 0.0645 -0.0462 0.0000
Orbital 8 9 10 11
1 B :px -0.5365 0.2036 -0.1270 1.7962
2 B :px 0.3641 -2.5544 5.0550 -0.4170
3 B :px -0.0439 0.1684 -0.6213 -0.3904
4 B :dxz 0.7508 -0.5725 -0.2447 1.2476
5 B :dxz -1.1325 -0.5196 0.1288 0.6456
6 B :fxxx -0.0353 0.4738 -0.7477 -0.0054
7 B :fxyy -0.0353 0.4738 -0.7477 -0.0054
8 B :fxzz -0.5573 -0.5902 -0.9862 0.6249
9 F :px -0.3735 -0.0631 0.1825 -1.6275
10 F :px 0.3316 1.3665 0.3335 1.7362
11 F :px 1.4013 0.7128 -0.3282 -1.4952
12 F :dxz -0.0070 0.0398 0.0045 -0.0094
13 F :dxz -0.4123 0.0048 0.1357 1.4740
14 F :fxxx -0.0185 -0.0684 -0.0065 -0.1563
15 F :fxyy -0.0185 -0.0684 -0.0065 -0.1563
16 F :fxzz -0.0236 -0.0358 -0.0013 -0.1817
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.4217 -0.5331 0.3458 0.0977 -1.3994 -4.1964 -0.0000
2 B :py 0.1689 0.5828 1.8506 -1.4978 1.2888 7.3106 0.0000
3 B :py 0.1329 -0.9208 -1.1043 0.0720 -0.2840 0.7444 0.0000
4 B :dyz -0.0482 0.0212 0.0460 0.0172 -0.1764 0.2331 0.0000
5 B :dyz -0.0098 -0.0212 -0.1602 -1.6505 -0.9734 0.7468 -0.0000
6 B :fxxy -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 0.6120
7 B :fyyy -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 -0.2040
8 B :fyzz -0.0134 -0.0419 -0.1125 -0.0288 -0.2606 -0.3105 -0.0000
9 F :py -0.9148 0.3129 -0.2335 0.3108 -0.1726 0.2632 -0.0000
10 F :py 0.0059 -0.0634 0.0031 0.2594 -0.9391 0.2355 0.0000
11 F :py 0.0484 0.1680 -0.2349 1.0770 2.5348 -1.8682 -0.0000
12 F :dyz 0.0099 0.0012 -0.0114 0.0130 0.0278 -0.0123 0.0000
13 F :dyz 0.0258 0.0057 -0.0067 -0.0677 -0.0309 0.2653 -0.0000
14 F :fxxy -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 0.0036
15 F :fyyy -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 -0.0012
16 F :fyzz -0.0065 0.0048 -0.0051 -0.0135 0.0645 -0.0462 0.0000
Orbital 8 9 10 11
1 B :py -0.5365 0.2036 -0.1270 1.7962
2 B :py 0.3641 -2.5544 5.0550 -0.4170
3 B :py -0.0439 0.1684 -0.6213 -0.3904
4 B :dyz 0.7508 -0.5725 -0.2447 1.2476
5 B :dyz -1.1325 -0.5196 0.1288 0.6456
6 B :fxxy -0.0353 0.4738 -0.7477 -0.0054
7 B :fyyy -0.0353 0.4738 -0.7477 -0.0054
8 B :fyzz -0.5573 -0.5902 -0.9862 0.6249
9 F :py -0.3735 -0.0631 0.1825 -1.6275
10 F :py 0.3316 1.3665 0.3335 1.7362
11 F :py 1.4013 0.7128 -0.3282 -1.4952
12 F :dyz -0.0070 0.0398 0.0045 -0.0094
13 F :dyz -0.4123 0.0048 0.1357 1.4740
14 F :fxxy -0.0185 -0.0684 -0.0065 -0.1563
15 F :fyyy -0.0185 -0.0684 -0.0065 -0.1563
16 F :fyzz -0.0236 -0.0358 -0.0013 -0.1817
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0469 0.3648 1.0699 0.4744 0.2440 0.1439
2 B :dxy 1.0183 -0.3236 -0.5648 0.0537 -0.0641 0.0743
3 B :fxyz 0.0408 0.7201 -0.4491 0.8372 0.2164 0.2481
4 F :dxy 0.0097 0.0200 -0.0028 0.0113 -0.2146 1.1669
5 F :dxy 0.0191 0.3289 0.1019 -1.2016 -0.0635 -0.7868
6 F :fxyz -0.0025 0.0138 -0.0165 -0.0008 1.0149 0.2448
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 15:41:22 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -124.3059427162544637
Iter. 1: Coupled cluster CC2 energy : -124.3058573637005253
Iter. 2: Coupled cluster CC2 energy : -124.3083056630458145
Iter. 3: Coupled cluster CC2 energy : -124.3087583338903102
Iter. 4: Coupled cluster CC2 energy : -124.3086784660876702
Iter. 5: Coupled cluster CC2 energy : -124.3086759832015815
Iter. 6: Coupled cluster CC2 energy : -124.3086800433688097
Iter. 7: Coupled cluster CC2 energy : -124.3086798446547476
Iter. 8: Coupled cluster CC2 energy : -124.3086797173750995
Iter. 9: Coupled cluster CC2 energy : -124.3086797209512326
CC2 energy converged to within 0.10D-07 is -124.308679720951
Final 2-norm of the CC vector function: 6.31081075D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9619838839
Total MP2 energy: -124.3059427163
Total CC2 energy: -124.3086797210
+--------------------------------------------+
! 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.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3221859563 8.7671258442
2 0.3997772146 10.8784913862
3 0.6071580156 16.5216100388
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.986493764640940
@@ 1 2 -123.908902506301970
@@ 1 3 -123.701521705347474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3593 %
Double Excitation Contribution : 2.6407 %
||T1||/||T2|| : 6.0720
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 | | 0.973256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.075744 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.067273 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.043050 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.037107 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.040617 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.040617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9811 %
Double Excitation Contribution : 2.0189 %
||T1||/||T2|| : 6.9666
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 | | 0.975457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.038203 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.085232 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.033015 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.033015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9631 %
Double Excitation Contribution : 4.0369 %
||T1||/||T2|| : 4.8756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.976918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.060685 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | -0.042225 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | 0.071319 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.075582 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.064304 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.075582 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.064304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040184
--------------------------
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.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913654155 7.9284562662
2 0.3429421959 9.3319318554
3 0.5757853594 15.6679166377
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.017314305469853
@@ 1 2 -123.965737525014490
@@ 1 3 -123.732894361530327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4664 %
Double Excitation Contribution (+/-): 0.1087 % / 0.4249 %
||T1||/||T2|| : 13.6534
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 | | 0.963248 |
| 1 1 | 4 5 | 112 | | -0.210325 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.030090 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.027331 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018380 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6916 %
Double Excitation Contribution (+/-): 0.0427 % / 0.2656 %
||T1||/||T2|| : 17.9804
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 | | 0.976908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026183 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013645 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.014537 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.016137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199691
Printed all double excitations greater than 0.011106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4811 %
Double Excitation Contribution (+/-): 0.1114 % / 0.4075 %
||T1||/||T2|| : 13.8465
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 | | 0.943843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.016067 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.031675 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.022513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014407
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749081830 7.4806321908
2 0.4366395951 11.8815677828
3 0.7046301069 19.1739605659
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.033771537926015
@@ 2 2 -123.872040125877916
@@ 2 3 -123.604049614009881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0515 %
Double Excitation Contribution : 2.9485 %
||T1||/||T2|| : 5.7372
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 | | 0.964383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067489 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.064232 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.041713 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062737 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.041713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.034343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2917 %
Double Excitation Contribution : 2.7083 %
||T1||/||T2|| : 5.9936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.958865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.060975 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.092146 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.037896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197273
Printed all double excitations greater than 0.032914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9355 %
Double Excitation Contribution : 5.0645 %
||T1||/||T2|| : 4.3296
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 | | -0.890406 |
| 2 1 | 2 4 | 47 | | 0.352378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075956 |
| 2 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.050724 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | 0.045454 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066662 |
| 2 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.046537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045009
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1781278191 4.8471045238
2 0.3976881157 10.8216441119
3 0.6869161529 18.6919393556
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.130551901860130
@@ 2 2 -123.910991605255248
@@ 2 3 -123.621763568086266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6949 %
Double Excitation Contribution (+/-): 0.0577 % / 0.2474 %
||T1||/||T2|| : 18.0766
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 | | 0.877728 |
| 2 1 | 2 5 | 62 | | -0.471634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015691 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019141 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.012235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199695
Printed all double excitations greater than 0.011047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5289 %
Double Excitation Contribution (+/-): 0.0725 % / 0.3986 %
||T1||/||T2|| : 14.5346
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 | | 0.466052 |
| 2 1 | 2 5 | 62 | | 0.874713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.018297 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023494 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023417 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018314 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.014950 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.015607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2920 %
Double Excitation Contribution (+/-): 0.5569 % / 1.1512 %
||T1||/||T2|| : 7.5860
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 | | -0.219050 |
| 2 1 | 1 4 | 46 | | -0.863010 |
| 2 1 | 2 4 | 47 | | 0.401541 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029159 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027587 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.031662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026138
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749081830 7.4806321908
2 0.4366395951 11.8815677828
3 0.7046301069 19.1739605659
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.033771537926015
@@ 3 2 -123.872040125877959
@@ 3 3 -123.604049614009881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0515 %
Double Excitation Contribution : 2.9485 %
||T1||/||T2|| : 5.7372
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 | | 0.964383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067489 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.064232 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.041713 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062737 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.041713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.034343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2917 %
Double Excitation Contribution : 2.7083 %
||T1||/||T2|| : 5.9936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.958865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.060975 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.092146 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.037896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197273
Printed all double excitations greater than 0.032914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9355 %
Double Excitation Contribution : 5.0645 %
||T1||/||T2|| : 4.3296
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 | | -0.890406 |
| 3 1 | 2 4 | 47 | | 0.352378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066662 |
| 3 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.046537 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075956 |
| 3 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.050724 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | 0.045454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045009
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1781278191 4.8471045238
2 0.3976881157 10.8216441119
3 0.6869161529 18.6919393556
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.130551901860130
@@ 3 2 -123.910991605255276
@@ 3 3 -123.621763568086266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6949 %
Double Excitation Contribution (+/-): 0.0577 % / 0.2474 %
||T1||/||T2|| : 18.0766
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 | | 0.877728 |
| 3 1 | 2 5 | 62 | | -0.471634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015691 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019141 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.012235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199695
Printed all double excitations greater than 0.011047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5289 %
Double Excitation Contribution (+/-): 0.0725 % / 0.3986 %
||T1||/||T2|| : 14.5346
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 | | 0.466052 |
| 3 1 | 2 5 | 62 | | 0.874713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.018297 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.015607 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023494 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023417 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018314 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.014950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2920 %
Double Excitation Contribution (+/-): 0.5569 % / 1.1512 %
||T1||/||T2|| : 7.5860
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 | | -0.219050 |
| 3 1 | 1 4 | 46 | | -0.863010 |
| 3 1 | 2 4 | 47 | | 0.401541 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.031662 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029159 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026138
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6071581750 16.5216143768
2 0.6499940070 17.6872366585
3 0.6518427488 17.7375434829
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.701521545926894
@@ 4 2 -123.658685713956416
@@ 4 3 -123.656836972120587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7343 %
Double Excitation Contribution : 5.2657 %
||T1||/||T2|| : 4.2416
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 | | 0.970643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.150186 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.063894 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.063895 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.051272 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060288 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.070867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.194663
Printed all double excitations greater than 0.045894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7961 %
Double Excitation Contribution : 4.2039 %
||T1||/||T2|| : 4.7736
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 | | 0.625358 |
| 2 3 | 2 1 | 47 | | -0.281551 |
| 3 2 | 1 1 | 31 | | -0.625179 |
| 3 2 | 2 1 | 32 | | 0.281463 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.044913 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.044926 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.044927 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.044912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3740 %
Double Excitation Contribution : 4.6260 %
||T1||/||T2|| : 4.5406
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 | | 0.626472 |
| 2 3 | 2 1 | 47 | | -0.273334 |
| 3 2 | 1 1 | 31 | | 0.626570 |
| 3 2 | 2 1 | 32 | | -0.273370 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.046692 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.046684 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.052095 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.052103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043016
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5809826638 15.8093424832
2 0.6380681967 17.3627188534
3 0.6488832480 17.6570113682
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.727697057178830
@@ 4 2 -123.670611524220334
@@ 4 3 -123.659796472971848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5846 %
Double Excitation Contribution (+/-): 0.0852 % / 0.3302 %
||T1||/||T2|| : 15.4837
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 | | 0.953874 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020358 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.020658 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.018701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7302 %
Double Excitation Contribution (+/-): 0.3296 % / 0.9402 %
||T1||/||T2|| : 8.8176
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 | | 0.598715 |
| 2 3 | 2 1 | 47 | | -0.286482 |
| 3 2 | 1 1 | 31 | | 0.598637 |
| 3 2 | 2 1 | 32 | | -0.286431 |
| 4 1 | 1 5 | 25 | | -0.286679 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.006850 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.006837 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.006353 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006764 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.005596 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.005043 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005499 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.012661 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.009110 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.012659 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.009108 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005501 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.006355 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.005597 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006765 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.005044 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.005382 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.004904 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.007390 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.005604 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.006399 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.007285 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.005245 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.005390 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.010510 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.007150 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.004625 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007866 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.005221 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.005081 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.017914 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.004559 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.011744 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.012058 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011939 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011519 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011534 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.006090 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.005950 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.004554 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.006721 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007203 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.007429 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.007749 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.005283 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004613 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.007374 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.007861 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.007012 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.007986 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | 0.005147 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | -0.005273 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | -0.007228 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | 0.008464 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.008402 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.008393 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.004906 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.017920 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.011747 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011938 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011533 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.005950 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.020498 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.013027 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013268 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.013556 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007387 |
| 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | -0.004925 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.006722 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007204 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.007430 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | 0.007751 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.005284 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004614 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.007284 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007744 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.005129 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011517 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | 0.004554 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | -0.005905 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.004585 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.007282 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007742 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.005127 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.005382 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.007385 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.005602 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.006396 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.007280 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.005246 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.005392 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.010513 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.007152 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.004626 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007867 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.005221 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.005081 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.012059 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | -0.004936 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.006597 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.006697 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.005915 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.007372 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007858 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.007012 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.007985 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | 0.005147 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | -0.005273 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | -0.007228 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | 0.008465 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.008401 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.008392 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.020490 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.013024 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013268 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.013557 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007387 |
| 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | -0.004923 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.006402 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.008225 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | 0.004934 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.004630 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | 0.004555 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | -0.005907 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.004586 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.004560 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.006404 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.008227 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.004632 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.006089 |
| 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.004555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.004507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4487 %
Double Excitation Contribution (+/-): 0.3909 % / 1.1604 %
||T1||/||T2|| : 7.9662
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 | | 0.634054 |
| 2 3 | 2 1 | 47 | | -0.284740 |
| 3 2 | 1 1 | 31 | | -0.634086 |
| 3 2 | 2 1 | 32 | | 0.284742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.025488 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.025486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024911
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 : -124.3086797209512326
Iter. 1: Coupled cluster CCSD energy : -124.3123048091181602
Iter. 2: Coupled cluster CCSD energy : -124.3188555801321939
Iter. 3: Coupled cluster CCSD energy : -124.3186902402275393
Iter. 4: Coupled cluster CCSD energy : -124.3185024285492517
Iter. 5: Coupled cluster CCSD energy : -124.3185289539482312
Iter. 6: Coupled cluster CCSD energy : -124.3185228111481138
Iter. 7: Coupled cluster CCSD energy : -124.3185234289985885
Iter. 8: Coupled cluster CCSD energy : -124.3185235847413423
Iter. 9: Coupled cluster CCSD energy : -124.3185236070047637
Iter. 10: Coupled cluster CCSD energy : -124.3185235880737309
Iter. 11: Coupled cluster CCSD energy : -124.3185235881509954
CCSD energy converged to within 0.10D-07 is -124.318523588151
Final 2-norm of the CC vector function: 4.08330172D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9619838839
Total RSTAR energy: -124.3086797210
Total CCSD energy: -124.3185235882
+--------------------------------------------+
! 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 0.3222244959 8.7681745586
2 0.3954708989 10.7613105749
3 0.5177473078 14.0886209175
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.996299092293796
@@ 1 2 -123.923052689210820
@@ 1 3 -123.800776280304859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6413 %
Double Excitation Contribution : 4.3587 %
||T1||/||T2|| : 4.6843
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 | | 0.965415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087487 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.087769 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.078867 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.043295 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.051244 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.051244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4612 %
Double Excitation Contribution : 4.5388 %
||T1||/||T2|| : 4.5861
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 | | 0.963641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059223 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.119539 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.043468 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.059499 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.055710 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.059499 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.055710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3558 %
Double Excitation Contribution : 59.6442 %
||T1||/||T2|| : 0.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.604636 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.329659 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.413993 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.329659 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.413993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.127052
Printed all double excitations greater than 0.154459
--------------------------
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 0.2937420683 7.9931282788
2 0.3464812087 9.4282332927
3 0.5771471267 15.7049722104
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.024781519865016
@@ 1 2 -123.972042379406986
@@ 1 3 -123.741376461449406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1196 %
Double Excitation Contribution (+/-): 0.1226 % / 0.7578 %
||T1||/||T2|| : 10.6106
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 | | 0.964884 |
| 1 1 | 4 5 | 112 | | -0.206198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.040011 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037453 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024231 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3929 %
Double Excitation Contribution (+/-): 0.0443 % / 0.5628 %
||T1||/||T2|| : 12.7951
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 | | 0.978647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037402 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024408 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.018522 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.022315 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.020566 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.020566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0833 %
Double Excitation Contribution (+/-): 0.1220 % / 0.7947 %
||T1||/||T2|| : 10.3967
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 | | 0.943784 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.019922 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.047067 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.032976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019148
*******************************************************************************
--------------------------
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 0.2731309390 7.4322709198
2 0.4333721197 11.7926552550
3 0.6615853489 18.0026531154
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.045392649185089
@@ 2 2 -123.885151468453685
@@ 2 3 -123.656938239293879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8197 %
Double Excitation Contribution : 5.1803 %
||T1||/||T2|| : 4.2783
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 | | 0.953057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.091027 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.086658 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052088 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094426 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.052088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5450 %
Double Excitation Contribution : 6.4550 %
||T1||/||T2|| : 3.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.940847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.074191 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.165413 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064398 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193437
Printed all double excitations greater than 0.050813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5875 %
Double Excitation Contribution : 79.4125 %
||T1||/||T2|| : 0.5092
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 | | 0.297318 |
| 2 1 | 3 5 | 63 | | -0.326973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.627732 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.537881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.090747
Printed all double excitations greater than 0.178227
*******************************************************************************
--------------------------
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
3 6.95655367D-01 6.17049699D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18166483
2 0.39835695
3 0.69565537
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00617050
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1816647843 4.9433502431
2 0.3983519508 10.8397079844
3 0.6588688949 17.9287346442
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.136858803848313
@@ 2 2 -123.920171637336196
@@ 2 3 -123.659654693210172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4770 %
Double Excitation Contribution (+/-): 0.0608 % / 0.4622 %
||T1||/||T2|| : 13.7920
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 | | 0.877843 |
| 2 1 | 2 5 | 62 | | -0.469144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024558 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.027478 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0600 %
Double Excitation Contribution (+/-): 0.0838 % / 0.8563 %
||T1||/||T2|| : 10.2654
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 | | 0.460805 |
| 2 1 | 2 5 | 62 | | 0.874979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.024574 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040563 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037442 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032166 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022443 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.022808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.7524 %
Double Excitation Contribution (+/-): 0.3738 % / 58.8738 %
||T1||/||T2|| : 0.8294
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 | | -0.609391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.574187 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.443706 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.171318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.127675
Printed all double excitations greater than 0.153945
*******************************************************************************
--------------------------
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 0.2731309390 7.4322709198
2 0.4333721197 11.7926552550
3 0.6615853489 18.0026531154
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.045392649185089
@@ 3 2 -123.885151468453685
@@ 3 3 -123.656938239293879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8197 %
Double Excitation Contribution : 5.1803 %
||T1||/||T2|| : 4.2783
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 | | 0.953057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.091027 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.086658 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052088 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094426 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.052088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5450 %
Double Excitation Contribution : 6.4550 %
||T1||/||T2|| : 3.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.940847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.074191 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.165413 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064398 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193437
Printed all double excitations greater than 0.050813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5875 %
Double Excitation Contribution : 79.4125 %
||T1||/||T2|| : 0.5092
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 | | 0.297318 |
| 3 1 | 3 5 | 63 | | -0.326973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.627732 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.537881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.090747
Printed all double excitations greater than 0.178227
*******************************************************************************
--------------------------
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
3 6.95655367D-01 6.17049699D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18166483
2 0.39835695
3 0.69565537
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00617050
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1816647843 4.9433502431
2 0.3983519508 10.8397079844
3 0.6588688949 17.9287346442
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.136858803848284
@@ 3 2 -123.920171637336367
@@ 3 3 -123.659654693210314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4770 %
Double Excitation Contribution (+/-): 0.0608 % / 0.4622 %
||T1||/||T2|| : 13.7920
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 | | 0.877843 |
| 3 1 | 2 5 | 62 | | -0.469144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024558 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.027478 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0600 %
Double Excitation Contribution (+/-): 0.0838 % / 0.8563 %
||T1||/||T2|| : 10.2654
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 | | 0.460805 |
| 3 1 | 2 5 | 62 | | 0.874979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.024574 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022808 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040563 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037442 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032166 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.7524 %
Double Excitation Contribution (+/-): 0.3738 % / 58.8738 %
||T1||/||T2|| : 0.8294
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 | | -0.609391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.574187 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.443706 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.171318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.127675
Printed all double excitations greater than 0.153945
*******************************************************************************
--------------------------
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 0.5177483206 14.0886484768
2 0.6419944668 17.4695580978
3 0.6494995116 17.6737807556
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.800775267518191
@@ 4 2 -123.676529121311617
@@ 4 3 -123.669024076502822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7225 %
Double Excitation Contribution : 67.2775 %
||T1||/||T2|| : 0.6974
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 | | 0.544458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.593690 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.372788 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.372788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.114407
Printed all double excitations greater than 0.164046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7131 %
Double Excitation Contribution : 12.2869 %
||T1||/||T2|| : 2.6718
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 | | 0.444885 |
| 2 3 | 2 1 | 47 | | -0.192220 |
| 3 2 | 1 1 | 31 | | 0.444885 |
| 3 2 | 2 1 | 32 | | -0.192220 |
| 4 1 | 1 5 | 25 | | 0.631902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.217760 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101981 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101981 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.080984 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.093969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.187311
Printed all double excitations greater than 0.070105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8048 %
Double Excitation Contribution : 7.1952 %
||T1||/||T2|| : 3.5914
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 | | 0.611672 |
| 2 3 | 2 1 | 47 | | -0.282927 |
| 3 2 | 1 1 | 31 | | -0.611672 |
| 3 2 | 2 1 | 32 | | 0.282927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.105578 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.105578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192671
Printed all double excitations greater than 0.053648
*******************************************************************************
--------------------------
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 0.5337655151 14.5244985087
2 0.5812558897 15.8167773390
3 0.6356526021 17.2969871796
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.784758073077569
@@ 4 2 -123.737267698449202
@@ 4 3 -123.682870986056997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6628 %
Double Excitation Contribution (+/-): 0.4386 % / 79.8986 %
||T1||/||T2|| : 0.4947
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 | | -0.280746 |
| 2 3 | 2 1 | 47 | | 0.135059 |
| 3 2 | 1 1 | 31 | | 0.280746 |
| 3 2 | 2 1 | 32 | | -0.135059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.654637 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.402978 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.402978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.088686
Printed all double excitations greater than 0.179262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0618 %
Double Excitation Contribution (+/-): 0.1038 % / 0.8344 %
||T1||/||T2|| : 10.2754
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 | | 0.956862 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.023212 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.023212 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.035115 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.035953 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.034560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8965 %
Double Excitation Contribution (+/-): 0.3161 % / 1.7874 %
||T1||/||T2|| : 6.8220
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 | | 0.598159 |
| 2 3 | 2 1 | 47 | | -0.293644 |
| 3 2 | 1 1 | 31 | | 0.598159 |
| 3 2 | 2 1 | 32 | | -0.293644 |
| 4 1 | 1 5 | 25 | | -0.250937 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.052232 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.052232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029007
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 : -124.3185235881509954
Iter. 1: Coupled cluster CC3 energy : -124.3278981668931920
Iter. 2: Coupled cluster CC3 energy : -124.3278543363522033
Iter. 3: Coupled cluster CC3 energy : -124.3282046535962024
Iter. 4: Coupled cluster CC3 energy : -124.3282668881740278
Iter. 5: Coupled cluster CC3 energy : -124.3282555397048981
Iter. 6: Coupled cluster CC3 energy : -124.3282561841732416
Iter. 7: Coupled cluster CC3 energy : -124.3282563983171798
Iter. 8: Coupled cluster CC3 energy : -124.3282563064503421
Iter. 9: Coupled cluster CC3 energy : -124.3282563161343006
CC3 energy converged to within 0.10D-07 is -124.328256316134
Final 2-norm of the CC vector function: 4.26610852D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9619838839
Total RSTAR energy: -124.3185235882
Total CC3 energy: -124.3282563161
+--------------------------------------------+
! 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= 0.517747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3186130856 8.6699030866
2 0.3934657063 10.7067465082
3 0.4882812276 13.2868080871
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.009643230533030
@@ 1 2 -123.934790609812381
@@ 1 3 -123.839975088521527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8674 %
Double Excitation Contribution : 5.1326 %
||T1||/||T2|| : 4.2992
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 | | 0.961524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097906 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091948 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.081869 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046945 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059853 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194800
Printed all double excitations greater than 0.045310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7929 %
Double Excitation Contribution : 5.2071 %
||T1||/||T2|| : 4.2667
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 | | 0.961144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061801 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.123182 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.070647 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.060327 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.070647 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.060327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5065 %
Double Excitation Contribution : 71.4935 %
||T1||/||T2|| : 0.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.503609 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.367314 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.451461 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.367314 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.451461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.106783
Printed all double excitations greater than 0.169108
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= 0.488281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318681 8.671740
2 0.393499 10.707641
3 0.488544 13.293948
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= 0.488544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318680 8.671728
2 0.393498 10.707635
3 0.488542 13.293896
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.839714617693488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8752 %
Double Excitation Contribution : 5.1248 %
||T1||/||T2|| : 4.3027
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 | | 0.961565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097777 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091896 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.081863 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046904 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059781 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194808
Printed all double excitations greater than 0.045276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7972 %
Double Excitation Contribution : 5.2028 %
||T1||/||T2|| : 4.2685
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 | | 0.961153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061780 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.123143 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.070605 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.060305 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.070605 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.060305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194728
Printed all double excitations greater than 0.045619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5851 %
Double Excitation Contribution : 71.4149 %
||T1||/||T2|| : 0.6327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.504346 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.366974 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.451297 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.366974 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.451297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.106930
Printed all double excitations greater than 0.169015
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= 0.393498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318884 8.677285
2 0.393601 10.710438
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= 0.393601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318884 8.677280
2 0.393601 10.710436
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.934655013075115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9029 %
Double Excitation Contribution : 5.0971 %
||T1||/||T2|| : 4.3150
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 | | 0.961709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097363 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091723 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.081768 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046788 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059497 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194836
Printed all double excitations greater than 0.045154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8180 %
Double Excitation Contribution : 5.1820 %
||T1||/||T2|| : 4.2776
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 | | 0.961223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061676 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.123016 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.070326 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.060177 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.070326 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.060177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194749
Printed all double excitations greater than 0.045528
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319036 8.681420
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319036 8.681414
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 -124.009220204353980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9226 %
Double Excitation Contribution : 5.0774 %
||T1||/||T2|| : 4.3238
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 | | 0.961811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097072 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091601 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.081711 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046704 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.059294 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.059294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045066
--------------------------
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= 0.577147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2904574932 7.9037504429
2 0.3460884297 9.4175452323
3 0.5754318335 15.6582967080
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.037798822980548
@@ 1 2 -123.982167886393441
@@ 1 3 -123.752824482635035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9554 %
Double Excitation Contribution (+/-): 0.1507 % / 0.8939 %
||T1||/||T2|| : 9.7329
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 | | 0.965358 |
| 1 1 | 4 5 | 112 | | -0.203300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042639 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039242 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028318 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3027 %
Double Excitation Contribution (+/-): 0.0539 % / 0.6434 %
||T1||/||T2|| : 11.9332
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 | | 0.980170 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039826 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024921 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019440 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.022345 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.022822 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.022822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8936 %
Double Excitation Contribution (+/-): 0.1462 % / 0.9601 %
||T1||/||T2|| : 9.4545
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 | | 0.948440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.022385 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.051015 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.034353 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.022540 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.022540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021037
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= 0.575432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290460 7.903815
2 0.346089 9.417561
3 0.575433 15.658326
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 -123.752823391837737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9554 %
Double Excitation Contribution (+/-): 0.1507 % / 0.8939 %
||T1||/||T2|| : 9.7329
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 | | 0.965358 |
| 1 1 | 4 5 | 112 | | -0.203301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042639 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039242 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028318 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3027 %
Double Excitation Contribution (+/-): 0.0539 % / 0.6434 %
||T1||/||T2|| : 11.9331
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 | | 0.980169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039826 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024921 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019440 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.022345 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.022822 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.022822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8936 %
Double Excitation Contribution (+/-): 0.1462 % / 0.9601 %
||T1||/||T2|| : 9.4545
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 | | 0.948439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.022385 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.051015 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.034353 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.022540 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.022540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021037
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= 0.346089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290924 7.916435
2 0.346243 9.421759
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= 0.346243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290923 7.916430
2 0.346243 9.421757
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.982013097048878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9677 %
Double Excitation Contribution (+/-): 0.1488 % / 0.8835 %
||T1||/||T2|| : 9.7916
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 | | 0.965308 |
| 1 1 | 4 5 | 112 | | -0.203549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042384 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039119 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028017 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3089 %
Double Excitation Contribution (+/-): 0.0532 % / 0.6379 %
||T1||/||T2|| : 11.9873
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 | | 0.980032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039629 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024892 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019373 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.022337 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.022696 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.022696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016627
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291023 7.919134
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.037233499463298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9700 %
Double Excitation Contribution (+/-): 0.1483 % / 0.8816 %
||T1||/||T2|| : 9.8026
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 | | 0.965317 |
| 1 1 | 4 5 | 112 | | -0.203565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042338 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039087 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027968 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020297
*******************************************************************************
--------------------------
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= 0.661585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2707120031 7.3664483270
2 0.4310324304 11.7289890710
3 0.6209906404 16.8980149077
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.057544313021353
@@ 2 2 -123.897223885718049
@@ 2 3 -123.707265675697840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1164 %
Double Excitation Contribution : 5.8836 %
||T1||/||T2|| : 3.9996
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 | | 0.950177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101961 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090459 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.054068 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098533 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.054068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194027
Printed all double excitations greater than 0.048512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3041 %
Double Excitation Contribution : 7.6959 %
||T1||/||T2|| : 3.4632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.935366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086341 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.182764 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074769 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192150
Printed all double excitations greater than 0.055483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6130 %
Double Excitation Contribution : 89.3870 %
||T1||/||T2|| : 0.3446
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 | | 0.191751 |
| 2 1 | 1 5 | 61 | | 0.074931 |
| 2 1 | 3 5 | 63 | | -0.247666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.688726 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.565427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.065155
Printed all double excitations greater than 0.189089
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= 0.620991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270787 7.368495
2 0.431103 11.730916
3 0.621599 16.914566
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= 0.621599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270786 7.368467
2 0.431102 11.730891
3 0.621590 16.914324
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.706666316402604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1262 %
Double Excitation Contribution : 5.8738 %
||T1||/||T2|| : 4.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.950223 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101780 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090402 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.054037 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098483 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.054037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194037
Printed all double excitations greater than 0.048472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3206 %
Double Excitation Contribution : 7.6794 %
||T1||/||T2|| : 3.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.935448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086085 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.182554 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074714 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192167
Printed all double excitations greater than 0.055423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6902 %
Double Excitation Contribution : 89.3098 %
||T1||/||T2|| : 0.3460
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 | | 0.192516 |
| 2 1 | 1 5 | 61 | | 0.074972 |
| 2 1 | 3 5 | 63 | | -0.248558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.687916 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.565555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.065392
Printed all double excitations greater than 0.189008
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= 0.431102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271111 7.377296
2 0.431407 11.739178
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= 0.431407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271110 7.377284
2 0.431406 11.739167
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.896849849753039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1707 %
Double Excitation Contribution : 5.8293 %
||T1||/||T2|| : 4.0193
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 | | 0.950439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101032 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090194 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.053909 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098297 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.053909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194083
Printed all double excitations greater than 0.048288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4021 %
Double Excitation Contribution : 7.5979 %
||T1||/||T2|| : 3.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.935853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085025 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.181449 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074185 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192252
Printed all double excitations greater than 0.055129
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271354 7.383906
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271353 7.383898
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.056903066392707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2028 %
Double Excitation Contribution : 5.7972 %
||T1||/||T2|| : 4.0311
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 | | 0.950604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.100486 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090054 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.053816 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098154 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.053816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194116
Printed all double excitations greater than 0.048155
*******************************************************************************
--------------------------
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= 0.658869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812364419 4.9316944540
2 0.3967374940 10.7957763790
3 0.6172891954 16.7972934658
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.147019874212646
@@ 2 2 -123.931518822161308
@@ 2 3 -123.710967120694818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3950 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5345 %
||T1||/||T2|| : 12.8173
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 | | 0.879693 |
| 2 1 | 2 5 | 62 | | -0.464891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027655 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028642 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9115 %
Double Excitation Contribution (+/-): 0.1032 % / 0.9853 %
||T1||/||T2|| : 9.5324
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 | | 0.457061 |
| 2 1 | 2 5 | 62 | | 0.876130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025553 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044834 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038762 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033553 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022678 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.027158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8991 %
Double Excitation Contribution (+/-): 0.4623 % / 81.6386 %
||T1||/||T2|| : 0.4669
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 | | -0.398797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.698763 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.510979 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.187618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.084615
Printed all double excitations greater than 0.181219
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= 0.617289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181286 4.933032
2 0.396794 10.797316
3 0.617934 16.814837
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= 0.617934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181285 4.933017
2 0.396794 10.797302
3 0.617926 16.814609
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.710330769063759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3959 %
Double Excitation Contribution (+/-): 0.0704 % / 0.5337 %
||T1||/||T2|| : 12.8271
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 | | 0.879673 |
| 2 1 | 2 5 | 62 | | -0.464938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027609 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028629 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9134 %
Double Excitation Contribution (+/-): 0.1030 % / 0.9836 %
||T1||/||T2|| : 9.5411
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 | | 0.457093 |
| 2 1 | 2 5 | 62 | | 0.876125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025531 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044782 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038742 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033540 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022673 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.027111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0684 %
Double Excitation Contribution (+/-): 0.4604 % / 81.4713 %
||T1||/||T2|| : 0.4696
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 | | -0.400678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.697563 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.510951 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.187725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.085014
Printed all double excitations greater than 0.181032
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= 0.396794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181525 4.939554
2 0.397075 10.804961
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= 0.397075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181525 4.939548
2 0.397075 10.804956
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 -123.931181461291757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4010 %
Double Excitation Contribution (+/-): 0.0699 % / 0.5291 %
||T1||/||T2|| : 12.8821
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 | | 0.879568 |
| 2 1 | 2 5 | 62 | | -0.465188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027404 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028535 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9241 %
Double Excitation Contribution (+/-): 0.1016 % / 0.9744 %
||T1||/||T2|| : 9.5887
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 | | 0.457287 |
| 2 1 | 2 5 | 62 | | 0.876084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025401 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044539 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038657 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033480 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022622 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020745
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181731 4.945146
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181731 4.945142
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 -124.146525686511154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4053 %
Double Excitation Contribution (+/-): 0.0694 % / 0.5253 %
||T1||/||T2|| : 12.9290
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 | | 0.879521 |
| 2 1 | 2 5 | 62 | | -0.465320 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027234 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028459 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015423
*******************************************************************************
--------------------------
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= 0.661585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2707120031 7.3664483270
2 0.4310324304 11.7289890710
3 0.6209906404 16.8980149077
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.057544313021367
@@ 3 2 -123.897223885718077
@@ 3 3 -123.707265675697855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1164 %
Double Excitation Contribution : 5.8836 %
||T1||/||T2|| : 3.9996
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 | | 0.950177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101961 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090459 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.054068 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098533 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.054068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194027
Printed all double excitations greater than 0.048512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3041 %
Double Excitation Contribution : 7.6959 %
||T1||/||T2|| : 3.4632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.935366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086341 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.182764 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074769 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192150
Printed all double excitations greater than 0.055483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6130 %
Double Excitation Contribution : 89.3870 %
||T1||/||T2|| : 0.3446
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 | | 0.191751 |
| 3 1 | 1 5 | 61 | | 0.074931 |
| 3 1 | 3 5 | 63 | | -0.247666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.688726 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.565427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.065155
Printed all double excitations greater than 0.189089
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= 0.620991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270787 7.368495
2 0.431103 11.730916
3 0.621599 16.914566
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= 0.621599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270786 7.368467
2 0.431102 11.730891
3 0.621590 16.914324
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.706666316402632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1262 %
Double Excitation Contribution : 5.8738 %
||T1||/||T2|| : 4.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.950223 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101780 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090402 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.054037 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098483 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.054037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194037
Printed all double excitations greater than 0.048472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3206 %
Double Excitation Contribution : 7.6794 %
||T1||/||T2|| : 3.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.935448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086085 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.182554 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074714 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192167
Printed all double excitations greater than 0.055423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6902 %
Double Excitation Contribution : 89.3098 %
||T1||/||T2|| : 0.3460
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 | | 0.192516 |
| 3 1 | 1 5 | 61 | | 0.074972 |
| 3 1 | 3 5 | 63 | | -0.248558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.687916 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.565555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.065392
Printed all double excitations greater than 0.189008
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= 0.431102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271111 7.377296
2 0.431407 11.739178
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= 0.431407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271110 7.377284
2 0.431406 11.739167
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.896849849753082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1707 %
Double Excitation Contribution : 5.8293 %
||T1||/||T2|| : 4.0193
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 | | 0.950439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101032 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090194 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.053909 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098297 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.053909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194083
Printed all double excitations greater than 0.048288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4021 %
Double Excitation Contribution : 7.5979 %
||T1||/||T2|| : 3.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.935853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085025 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.181449 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.074185 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.063754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192252
Printed all double excitations greater than 0.055129
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271354 7.383906
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271353 7.383898
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.056903066392721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2028 %
Double Excitation Contribution : 5.7972 %
||T1||/||T2|| : 4.0311
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 | | 0.950604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.100486 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.090054 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.053816 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098154 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.053816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194116
Printed all double excitations greater than 0.048155
*******************************************************************************
--------------------------
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= 0.658869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812364419 4.9316944540
2 0.3967374940 10.7957763790
3 0.6172891954 16.7972934658
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.147019874212660
@@ 3 2 -123.931518822161337
@@ 3 3 -123.710967120694846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3950 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5345 %
||T1||/||T2|| : 12.8173
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 | | 0.879693 |
| 3 1 | 2 5 | 62 | | -0.464891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027655 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028642 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9115 %
Double Excitation Contribution (+/-): 0.1032 % / 0.9853 %
||T1||/||T2|| : 9.5324
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 | | 0.457061 |
| 3 1 | 2 5 | 62 | | 0.876130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025553 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.027158 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044834 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038762 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033553 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8991 %
Double Excitation Contribution (+/-): 0.4623 % / 81.6386 %
||T1||/||T2|| : 0.4669
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 | | -0.398797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.698763 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.510979 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.187618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.084615
Printed all double excitations greater than 0.181219
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= 0.617289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181286 4.933032
2 0.396794 10.797316
3 0.617934 16.814837
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= 0.617934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181285 4.933017
2 0.396794 10.797302
3 0.617926 16.814609
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.710330769063759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3959 %
Double Excitation Contribution (+/-): 0.0704 % / 0.5337 %
||T1||/||T2|| : 12.8271
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 | | 0.879673 |
| 3 1 | 2 5 | 62 | | -0.464938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027609 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028629 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9134 %
Double Excitation Contribution (+/-): 0.1030 % / 0.9836 %
||T1||/||T2|| : 9.5411
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 | | 0.457093 |
| 3 1 | 2 5 | 62 | | 0.876125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025531 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.027111 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044782 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038742 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033540 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0684 %
Double Excitation Contribution (+/-): 0.4604 % / 81.4713 %
||T1||/||T2|| : 0.4696
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 | | -0.400678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.697563 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.510951 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.187725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.085014
Printed all double excitations greater than 0.181032
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= 0.396794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181525 4.939554
2 0.397075 10.804961
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= 0.397075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181525 4.939548
2 0.397075 10.804956
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 -123.931181461291786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4010 %
Double Excitation Contribution (+/-): 0.0699 % / 0.5291 %
||T1||/||T2|| : 12.8821
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 | | 0.879568 |
| 3 1 | 2 5 | 62 | | -0.465188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027404 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028535 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9241 %
Double Excitation Contribution (+/-): 0.1016 % / 0.9744 %
||T1||/||T2|| : 9.5887
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 | | 0.457287 |
| 3 1 | 2 5 | 62 | | 0.876084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025401 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026805 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044539 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038657 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033480 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020745
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181731 4.945146
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181731 4.945142
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 -124.146525686511168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4053 %
Double Excitation Contribution (+/-): 0.0694 % / 0.5253 %
||T1||/||T2|| : 12.9290
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 | | 0.879521 |
| 3 1 | 2 5 | 62 | | -0.465320 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027234 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.028459 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015423
*******************************************************************************
--------------------------
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= 0.649500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4870409783 13.2530591858
2 0.6368203903 17.3287643129
3 0.6451919700 17.5565665861
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.841215337859978
@@ 4 2 -123.691435925843280
@@ 4 3 -123.683064346087889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8052 %
Double Excitation Contribution : 78.1948 %
||T1||/||T2|| : 0.5281
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 | | 0.440149 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.649408 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.398141 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.398141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.093392
Printed all double excitations greater than 0.176856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2024 %
Double Excitation Contribution : 14.7976 %
||T1||/||T2|| : 2.3995
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 | | 0.368150 |
| 3 2 | 1 1 | 31 | | 0.368150 |
| 4 1 | 1 5 | 25 | | 0.727057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.249795 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.093618 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.093618 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.100972 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.109790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.184610
Printed all double excitations greater than 0.076935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5674 %
Double Excitation Contribution : 13.4326 %
||T1||/||T2|| : 2.5386
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 | | 0.593277 |
| 2 3 | 2 1 | 47 | | -0.268051 |
| 3 2 | 1 1 | 31 | | -0.593277 |
| 3 2 | 2 1 | 32 | | 0.268051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.185619 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.185619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.186083
Printed all double excitations greater than 0.073301
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= 0.645192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487083 13.254213
2 0.636829 17.328998
3 0.645201 17.556819
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.683055064874353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8104 %
Double Excitation Contribution : 78.1896 %
||T1||/||T2|| : 0.5282
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 | | 0.440230 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.649380 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.398130 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.398130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.093403
Printed all double excitations greater than 0.176850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1987 %
Double Excitation Contribution : 14.8013 %
||T1||/||T2|| : 2.3992
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 | | 0.368157 |
| 3 2 | 1 1 | 31 | | 0.368157 |
| 4 1 | 1 5 | 25 | | 0.727023 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.249847 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.093650 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.093650 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.100971 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.109789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.184606
Printed all double excitations greater than 0.076945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5707 %
Double Excitation Contribution : 13.4293 %
||T1||/||T2|| : 2.5390
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 | | 0.593293 |
| 2 3 | 2 1 | 47 | | -0.268048 |
| 3 2 | 1 1 | 31 | | -0.593293 |
| 3 2 | 2 1 | 32 | | 0.268048 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.185606 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.185606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.186087
Printed all double excitations greater than 0.073292
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= 0.636829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487166 13.256471
2 0.636851 17.329605
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.691405019981289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8283 %
Double Excitation Contribution : 78.1717 %
||T1||/||T2|| : 0.5284
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 | | 0.440442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.649260 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.398120 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.398120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.093441
Printed all double excitations greater than 0.176830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1957 %
Double Excitation Contribution : 14.8043 %
||T1||/||T2|| : 2.3989
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 | | 0.368223 |
| 3 2 | 1 1 | 31 | | 0.368223 |
| 4 1 | 1 5 | 25 | | 0.726927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.249917 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.093728 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.093728 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.100955 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.109783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.184603
Printed all double excitations greater than 0.076953
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488553 13.294202
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488541 13.293873
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.839715459856052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.2041 %
Double Excitation Contribution : 77.7959 %
||T1||/||T2|| : 0.5342
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 | | 0.444490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.646808 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.397709 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.397709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.094243
Printed all double excitations greater than 0.176404
*******************************************************************************
--------------------------
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= 0.635653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4931122110 13.4182658326
2 0.5797249973 15.7751196365
3 0.6329020623 17.2221411851
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.835144105118957
@@ 4 2 -123.748531318876957
@@ 4 3 -123.695354253814671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4821 %
Double Excitation Contribution (+/-): 0.5697 % / 87.9482 %
||T1||/||T2|| : 0.3602
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 | | -0.214285 |
| 2 3 | 2 1 | 47 | | 0.103444 |
| 3 2 | 1 1 | 31 | | 0.214285 |
| 3 2 | 2 1 | 32 | | -0.103444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.690115 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.419864 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.419864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.067771
Printed all double excitations greater than 0.188168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8423 %
Double Excitation Contribution (+/-): 0.1311 % / 1.0266 %
||T1||/||T2|| : 9.2402
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 | | 0.957545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.029925 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.029925 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038232 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.037328 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6247 %
Double Excitation Contribution (+/-): 0.4359 % / 2.9394 %
||T1||/||T2|| : 5.3504
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 | | 0.596393 |
| 2 3 | 2 1 | 47 | | -0.288784 |
| 3 2 | 1 1 | 31 | | 0.596393 |
| 3 2 | 2 1 | 32 | | -0.288784 |
| 4 1 | 1 5 | 25 | | -0.246230 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.079063 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.079063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036744
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= 0.632902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493142 13.419086
2 0.579727 15.775162
3 0.632897 17.221998
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.695359506351878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4821 %
Double Excitation Contribution (+/-): 0.5697 % / 87.9482 %
||T1||/||T2|| : 0.3602
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 | | -0.214285 |
| 2 3 | 2 1 | 47 | | 0.103444 |
| 3 2 | 1 1 | 31 | | 0.214285 |
| 3 2 | 2 1 | 32 | | -0.103444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.690115 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.419864 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.419864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.067771
Printed all double excitations greater than 0.188168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8424 %
Double Excitation Contribution (+/-): 0.1311 % / 1.0265 %
||T1||/||T2|| : 9.2403
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 | | 0.957535 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.029922 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.029922 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038231 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.037327 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6246 %
Double Excitation Contribution (+/-): 0.4359 % / 2.9394 %
||T1||/||T2|| : 5.3504
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 | | 0.596390 |
| 2 3 | 2 1 | 47 | | -0.288783 |
| 3 2 | 1 1 | 31 | | 0.596390 |
| 3 2 | 2 1 | 32 | | -0.288783 |
| 4 1 | 1 5 | 25 | | -0.246249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.079063 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.079063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036744
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= 0.579727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493775 13.436311
2 0.579785 15.776756
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 -123.748471183017074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5430 %
Double Excitation Contribution (+/-): 0.5666 % / 87.8905 %
||T1||/||T2|| : 0.3612
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 | | -0.214833 |
| 2 3 | 2 1 | 47 | | 0.103771 |
| 3 2 | 1 1 | 31 | | 0.214833 |
| 3 2 | 2 1 | 32 | | -0.103771 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.689571 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.419968 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.419968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.067950
Printed all double excitations greater than 0.188103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.1307 % / 1.0248 %
||T1||/||T2|| : 9.2488
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 | | 0.957522 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.029902 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.029902 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038199 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.037313 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494751 13.462852
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494741 13.462591
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.833515201539427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6481 %
Double Excitation Contribution (+/-): 0.5624 % / 87.7895 %
||T1||/||T2|| : 0.3631
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 | | -0.215781 |
| 2 3 | 2 1 | 47 | | 0.104315 |
| 3 2 | 1 1 | 31 | | 0.215781 |
| 3 2 | 2 1 | 32 | | -0.104315 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.688753 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.420043 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.420043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.068259
Printed all double excitations greater than 0.187991
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.9619838839
Total MP2 energy: -124.3059427163
Total CC2 energy: -124.3086797210
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3221860 | 8.76713 | 70711.643 | 97.36 |
| ^1A1 | 2 | 0.3997772 | 10.87849 | 87740.956 | 97.98 |
| ^1A1 | 3 | 0.6071580 | 16.52161 | 133255.780 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2913654 | 7.92846 | 63947.317 | 99.47 |
| ^3A1 | 2 | 0.3429422 | 9.33193 | 75267.111 | 99.69 |
| ^3A1 | 3 | 0.5757854 | 15.66792 | 126370.278 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2749082 | 7.48063 | 60335.372 | 97.05 |
| ^1B1 | 2 | 0.4366396 | 11.88157 | 95831.313 | 97.29 |
| ^1B1 | 3 | 0.7046301 | 19.17396 | 154648.432 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1781278 | 4.84710 | 39094.537 | 99.69 |
| ^3B1 | 2 | 0.3976881 | 10.82164 | 87282.452 | 99.53 |
| ^3B1 | 3 | 0.6869162 | 18.69194 | 150760.668 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2749082 | 7.48063 | 60335.372 | 97.05 |
| ^1B2 | 2 | 0.4366396 | 11.88157 | 95831.313 | 97.29 |
| ^1B2 | 3 | 0.7046301 | 19.17396 | 154648.432 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1781278 | 4.84710 | 39094.537 | 99.69 |
| ^3B2 | 2 | 0.3976881 | 10.82164 | 87282.452 | 99.53 |
| ^3B2 | 3 | 0.6869162 | 18.69194 | 150760.668 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6071582 | 16.52161 | 133255.815 | 94.73 |
| ^1A2 | 2 | 0.6499940 | 17.68724 | 142657.194 | 95.80 |
| ^1A2 | 3 | 0.6518427 | 17.73754 | 143062.946 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5809827 | 15.80934 | 127510.955 | 99.58 |
| ^3A2 | 2 | 0.6380682 | 17.36272 | 140039.781 | 98.73 |
| ^3A2 | 3 | 0.6488832 | 17.65701 | 142413.410 | 98.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9864937646
2 ^1A1 -123.9089025063
3 ^1A1 -123.7015217053
1 ^3A1 -124.0173143055
2 ^3A1 -123.9657375250
3 ^3A1 -123.7328943615
1 ^1B1 -124.0337715379
2 ^1B1 -123.8720401259
3 ^1B1 -123.6040496140
1 ^3B1 -124.1305519019
2 ^3B1 -123.9109916053
3 ^3B1 -123.6217635681
1 ^1B2 -124.0337715379
2 ^1B2 -123.8720401259
3 ^1B2 -123.6040496140
1 ^3B2 -124.1305519019
2 ^3B2 -123.9109916053
3 ^3B2 -123.6217635681
1 ^1A2 -123.7015215459
2 ^1A2 -123.6586857140
3 ^1A2 -123.6568369721
1 ^3A2 -123.7276970572
2 ^3A2 -123.6706115242
3 ^3A2 -123.6597964730
Total SCF energy: -123.9619838839
Total RSTAR energy: -124.3086797210
Total CCSD energy: -124.3185235882
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3222245 | 8.76817 | 70720.102 | 95.64 |
| ^1A1 | 2 | 0.3954709 | 10.76131 | 86795.829 | 95.46 |
| ^1A1 | 3 | 0.5177473 | 14.08862 | 113632.398 | 40.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2937421 | 7.99313 | 64468.932 | 99.12 |
| ^3A1 | 2 | 0.3464812 | 9.42823 | 76043.835 | 99.39 |
| ^3A1 | 3 | 0.5771471 | 15.70497 | 126669.152 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2731309 | 7.43227 | 59945.312 | 94.82 |
| ^1B1 | 2 | 0.4333721 | 11.79266 | 95114.185 | 93.55 |
| ^1B1 | 3 | 0.6615853 | 18.00265 | 145201.199 | 20.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1816648 | 4.94335 | 39870.811 | 99.48 |
| ^3B1 | 2 | 0.3983520 | 10.83971 | 87428.147 | 99.06 |
| ^3B1 | 3 | 0.6588689 | 17.92873 | 144605.007 | 40.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2731309 | 7.43227 | 59945.312 | 94.82 |
| ^1B2 | 2 | 0.4333721 | 11.79266 | 95114.185 | 93.55 |
| ^1B2 | 3 | 0.6615853 | 18.00265 | 145201.199 | 20.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1816648 | 4.94335 | 39870.811 | 99.48 |
| ^3B2 | 2 | 0.3983520 | 10.83971 | 87428.147 | 99.06 |
| ^3B2 | 3 | 0.6588689 | 17.92873 | 144605.007 | 40.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5177483 | 14.08865 | 113632.621 | 32.72 |
| ^1A2 | 2 | 0.6419945 | 17.46956 | 140901.498 | 87.71 |
| ^1A2 | 3 | 0.6494995 | 17.67378 | 142548.665 | 92.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5337655 | 14.52450 | 117147.989 | 19.66 |
| ^3A2 | 2 | 0.5812559 | 15.81678 | 127570.921 | 99.06 |
| ^3A2 | 3 | 0.6356526 | 17.29699 | 139509.619 | 97.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9962990923
2 ^1A1 -123.9230526892
3 ^1A1 -123.8007762803
1 ^3A1 -124.0247815199
2 ^3A1 -123.9720423794
3 ^3A1 -123.7413764614
1 ^1B1 -124.0453926492
2 ^1B1 -123.8851514685
3 ^1B1 -123.6569382393
1 ^3B1 -124.1368588038
2 ^3B1 -123.9201716373
3 ^3B1 -123.6596546932
1 ^1B2 -124.0453926492
2 ^1B2 -123.8851514685
3 ^1B2 -123.6569382393
1 ^3B2 -124.1368588038
2 ^3B2 -123.9201716373
3 ^3B2 -123.6596546932
1 ^1A2 -123.8007752675
2 ^1A2 -123.6765291213
3 ^1A2 -123.6690240765
1 ^3A2 -123.7847580731
2 ^3A2 -123.7372676984
3 ^3A2 -123.6828709861
Total SCF energy: -123.9619838839
Total RSTAR energy: -124.3185235882
Total CC3 energy: -124.3282563161
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3190361 | 8.68141 | 70020.332 | 94.92 |
| ^1A1 | 2 | 0.3936013 | 10.71044 | 86385.500 | 94.82 |
| ^1A1 | 3 | 0.4885417 | 13.29390 | 107222.508 | 28.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2910228 | 7.91913 | 63872.125 | 98.97 |
| ^3A1 | 2 | 0.3462432 | 9.42176 | 75991.602 | 99.31 |
| ^3A1 | 3 | 0.5754329 | 15.65833 | 126292.928 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2713532 | 7.38390 | 59555.154 | 94.20 |
| ^1B1 | 2 | 0.4314065 | 11.73917 | 94682.774 | 92.40 |
| ^1B1 | 3 | 0.6215900 | 16.91432 | 136423.235 | 10.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1817306 | 4.94514 | 39885.263 | 99.41 |
| ^3B1 | 2 | 0.3970749 | 10.80496 | 87147.857 | 98.92 |
| ^3B1 | 3 | 0.6179255 | 16.81461 | 135618.980 | 18.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2713532 | 7.38390 | 59555.154 | 94.20 |
| ^1B2 | 2 | 0.4314065 | 11.73917 | 94682.774 | 92.40 |
| ^1B2 | 3 | 0.6215900 | 16.91432 | 136423.235 | 10.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1817306 | 4.94514 | 39885.263 | 99.41 |
| ^3B2 | 2 | 0.3970749 | 10.80496 | 87147.857 | 98.92 |
| ^3B2 | 3 | 0.6179255 | 16.81461 | 135618.980 | 18.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4885409 | 13.29387 | 107222.323 | 22.20 |
| ^1A2 | 2 | 0.6368513 | 17.32961 | 139772.702 | 85.20 |
| ^1A2 | 3 | 0.6452013 | 17.55682 | 141605.305 | 86.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4947411 | 13.46259 | 108583.123 | 11.65 |
| ^3A2 | 2 | 0.5797851 | 15.77676 | 127248.127 | 98.84 |
| ^3A2 | 3 | 0.6328968 | 17.22200 | 138904.793 | 96.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0092202044
2 ^1A1 -123.9346550131
3 ^1A1 -123.8397146177
1 ^3A1 -124.0372334995
2 ^3A1 -123.9820130970
3 ^3A1 -123.7528233918
1 ^1B1 -124.0569030664
2 ^1B1 -123.8968498498
3 ^1B1 -123.7066663164
1 ^3B1 -124.1465256865
2 ^3B1 -123.9311814613
3 ^3B1 -123.7103307691
1 ^1B2 -124.0569030664
2 ^1B2 -123.8968498498
3 ^1B2 -123.7066663164
1 ^3B2 -124.1465256865
2 ^3B2 -123.9311814613
3 ^3B2 -123.7103307691
1 ^1A2 -123.8397154599
2 ^1A2 -123.6914050200
3 ^1A2 -123.6830550649
1 ^3A2 -123.8335152015
2 ^3A2 -123.7484711830
3 ^3A2 -123.6953595064
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24117.257 2453.762
Date and time (Linux) : Wed Oct 9 16:22:15 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 41 minutes 58 seconds
Total wall time used in DALTON: 40 minutes 54 seconds
Date and time (Linux) : Wed Oct 9 16:22:15 2019
Host name : nazare077.cluster
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