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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-11.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:02:43 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 0.40357083 Isotope 1
5 : 0.00000000 0.00000000 -0.69642917 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 -0.6964291741
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.361739 0.000000 1.000000 0.000000
IC 2.361739 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213986.01 MHz ( 7.137805 cm-1)
@ Nuclear repulsion energy : 40.909090909091 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 0.14999156 0.38124050 1.27168142
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: 0.68 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
-26.402679 -7.950611 -1.741053 -0.709081 -0.281738
-0.099937
Huckel EWMO eigenvalues for symmetry : 2
-0.868249 -0.171651
Huckel EWMO eigenvalues for symmetry : 3
-0.868249 -0.171651
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:02:43 2019
Host name : nazare064.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -119.528494044 7.42D+00 -1.20D+02 5 1 1 0
Virial theorem: -V/T = 1.922558
@ MULPOP B -0.32; F 0.32;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -120.788230150 2.25D+00 -1.26D+00 5 1 1 0
Virial theorem: -V/T = 1.880312
@ MULPOP B -1.08; F 1.08;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -120.908067701 4.79D-01 -1.20D-01 5 1 1 0
Virial theorem: -V/T = 1.910770
@ MULPOP B -1.23; F 1.23;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -120.917975104 9.18D-02 -9.91D-03 5 1 1 0
Virial theorem: -V/T = 1.906803
@ MULPOP B -1.20; F 1.20;
-----------------------------------------------------------------------------
@ 5 -120.918758587 1.92D-02 -7.83D-04 5 1 1 0
Virial theorem: -V/T = 1.906962
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 6 -120.918820359 5.14D-03 -6.18D-05 5 1 1 0
Virial theorem: -V/T = 1.906954
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 7 -120.918824338 1.04D-03 -3.98D-06 5 1 1 0
Virial theorem: -V/T = 1.906978
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 8 -120.918824593 1.38D-04 -2.55D-07 5 1 1 0
Virial theorem: -V/T = 1.906973
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 9 -120.918824596 1.53D-05 -2.54D-09 5 1 1 0
Virial theorem: -V/T = 1.906973
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 10 -120.918824596 1.78D-06 -2.15D-11 5 1 1 0
Virial theorem: -V/T = 1.906973
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 11 -120.918824596 2.99D-07 -3.41D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -120.918824595903 2.99D-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 -26.56819818 -8.00281958 -1.83415464 -0.86334475 -0.34163083
0.13611826 0.24741883 0.54899826 0.56476060 0.71793859
0.94607261 1.00001441 1.72947337 1.73478425 2.02580237
2.04655088 2.39877594 2.96189737 3.17685306 3.29817228
3.95847290 4.76868126 7.01589498 7.34107136 7.67309420
2 B1 -1.22931281 0.14764525 0.47670806 0.64744031 0.92035187
1.34321691 1.93498756 2.14945597 2.31065438 3.05351605
3.71918860 6.27768189 7.26831052 8.53147242 8.96703306
10.95831727
3 B2 -1.22931281 0.14764525 0.47670806 0.64744031 0.92035187
1.34321691 1.93498756 2.14945597 2.31065438 3.05351605
3.71918860 6.27768189 7.26831052 8.53147242 8.96703306
10.95831727
4 A2 0.54899826 1.73478425 2.02580237 3.29817228 7.34107136
9.33827611
E(LUMO) : 0.13611826 au (symmetry 1)
- E(HOMO) : -0.34163083 au (symmetry 1)
------------------------------------------
gap : 0.47774909 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.392 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -120.918824595903
@ Nuclear repulsion: 40.909090909091
@ Electronic energy: -161.827915504994
@ Final gradient norm: 0.000000299394
Date and time (Linux) : Wed Oct 9 16:02:43 2019
Host name : nazare064.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 -0.0063 -1.0149 0.0410 0.0136 -0.0033 0.0225 0.1096
2 B :s -0.0200 -0.1775 -0.9787 1.1544 0.6477 -0.0023 0.1195
3 B :s -0.0006 0.0150 0.1539 -0.2535 0.0054 -0.7582 -0.3446
4 B :s 0.0094 0.0789 0.3739 -0.5010 0.3244 2.9449 3.1909
5 B :pz 0.0076 -0.1522 -0.7393 1.2036 -0.6423 0.3945 0.3189
6 B :pz -0.0103 0.0907 0.3202 -0.4951 0.2275 -0.7519 0.6320
7 B :pz -0.0023 0.0525 0.2634 -0.4319 0.0839 0.8282 -1.2136
8 B :dxx -0.0004 -0.0037 -0.0011 0.0194 -0.0052 -0.0640 -0.1140
9 B :dyy -0.0004 -0.0037 -0.0011 0.0194 -0.0052 -0.0640 -0.1140
10 B :dzz 0.0019 -0.0230 -0.0556 0.0939 -0.0373 -0.0617 -0.1007
11 B :dxx -0.0003 0.0017 0.0273 -0.0252 -0.0033 -0.4930 -0.6116
12 B :dyy -0.0003 0.0017 0.0273 -0.0252 -0.0033 -0.4930 -0.6116
13 B :dzz -0.0005 -0.0002 0.0092 0.0067 -0.0323 -0.4326 -0.7257
14 B :fxxz 0.0000 -0.0086 -0.0230 0.0405 -0.0102 0.0675 -0.0433
15 B :fyyz 0.0000 -0.0086 -0.0230 0.0405 -0.0102 0.0675 -0.0433
16 B :fzzz 0.0008 -0.0100 -0.0285 0.0457 -0.0159 0.0769 -0.0639
17 F :s -0.9951 0.0509 0.0344 -0.0467 0.0107 0.0146 -0.0190
18 F :s 0.0076 -0.0069 -0.9346 -0.0787 -0.1624 -0.0630 0.0575
19 F :s -0.0117 -0.0013 0.0125 -0.0159 0.0060 0.0196 -0.0575
20 F :s 0.0219 0.1170 0.6491 -0.9331 -0.0289 -0.4448 -0.1448
21 F :pz 0.0167 0.1397 0.1293 -1.1974 -0.0050 -0.1492 -0.0209
22 F :pz -0.0141 -0.0524 -0.0023 0.0647 -0.0067 -0.1054 0.1586
23 F :pz -0.0094 -0.0799 -0.1711 0.3022 -0.1047 -0.0351 0.5458
26 F :dzz -0.0024 -0.0154 -0.0083 0.0163 -0.0099 -0.0021 0.0035
27 F :dxx -0.0036 0.0106 0.0070 -0.0260 0.0175 0.0030 -0.0366
28 F :dyy -0.0036 0.0106 0.0070 -0.0260 0.0175 0.0030 -0.0366
29 F :dzz -0.0025 -0.0020 -0.0200 0.0124 -0.0098 0.0282 -0.0734
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 -0.0564 0.0287 0.4682 0.0825 0.0335 -0.0000
2 B :s 0.0000 -0.6065 0.4848 2.2415 0.8724 -0.5646 -0.0000
3 B :s -0.0000 1.3048 -1.6971 -0.9341 1.1986 -4.4457 0.0000
4 B :s -0.0000 -1.0292 3.8992 0.8463 0.4728 2.4170 0.0000
5 B :pz -0.0000 -0.3354 0.2537 -2.1206 0.1004 1.0061 0.0000
6 B :pz 0.0000 1.5104 -4.1214 7.4724 -2.2820 -7.3724 -0.0000
7 B :pz 0.0000 -0.4742 0.2786 0.2660 -0.8659 0.2180 -0.0000
8 B :dxx -0.0234 -0.0010 -0.2542 -0.1942 0.0483 -0.0589 -0.3271
9 B :dyy 0.0234 -0.0010 -0.2542 -0.1942 0.0483 -0.0589 0.3271
10 B :dzz -0.0000 -0.0326 -0.3782 -0.0173 -0.2894 -0.6086 -0.0000
11 B :dxx 0.5068 0.6844 -0.9999 -0.8304 -0.2055 -0.9392 0.2064
12 B :dyy -0.5068 0.6844 -0.9999 -0.8304 -0.2055 -0.9392 -0.2064
13 B :dzz -0.0000 -0.4001 -2.2630 0.7606 -1.6454 -1.1490 -0.0000
14 B :fxxz 0.0238 -0.1230 0.1931 -0.4151 0.0351 0.5851 -0.4014
15 B :fyyz -0.0238 -0.1230 0.1931 -0.4151 0.0351 0.5851 0.4014
16 B :fzzz -0.0000 -0.2270 0.1109 -0.3309 -0.1282 0.6854 -0.0000
17 F :s 0.0000 -0.0838 0.0720 -0.1530 0.0665 0.2311 -0.0000
18 F :s 0.0000 -0.4472 0.4349 -0.7384 0.0202 0.3807 -0.0000
19 F :s -0.0000 0.0836 0.0366 -0.2435 -0.4453 -0.5529 0.0000
20 F :s -0.0000 0.0941 3.5254 -1.4364 3.6672 8.3915 0.0000
21 F :pz -0.0000 0.0761 0.3185 0.0556 -0.4084 0.4214 0.0000
22 F :pz -0.0000 0.5856 -0.0359 0.3713 0.1057 -1.5498 0.0000
23 F :pz 0.0000 0.6660 0.9767 -3.2461 4.1123 -0.4284 -0.0000
24 F :dxx 0.0080 0.0135 0.0044 -0.0042 -0.0524 -0.0622 -0.0269
25 F :dyy -0.0080 0.0135 0.0044 -0.0042 -0.0524 -0.0622 0.0269
26 F :dzz -0.0000 0.0140 -0.0212 -0.0067 -0.0289 -0.0893 0.0000
27 F :dxx 0.0120 0.0967 0.0135 -0.1333 -0.3032 -0.5271 -0.0097
28 F :dyy -0.0120 0.0967 0.0135 -0.1333 -0.3032 -0.5271 0.0097
29 F :dzz 0.0000 -0.0218 -0.0748 -0.0675 -0.5533 -0.4052 -0.0000
30 F :fxxz -0.0056 -0.0162 -0.0118 -0.0047 0.0093 0.0256 -0.0140
31 F :fyyz 0.0056 -0.0162 -0.0118 -0.0047 0.0093 0.0256 0.0140
32 F :fzzz -0.0000 -0.0173 0.0158 -0.0373 0.0181 0.0504 0.0000
Orbital 15
8 B :dxx -0.3829
9 B :dyy 0.3829
11 B :dxx 0.2442
12 B :dyy -0.2442
14 B :fxxz 0.3745
15 B :fyyz -0.3745
27 F :dxx -0.1654
28 F :dyy 0.1654
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 0.8486 -0.1140 0.4099 0.5328 1.7420 -1.5087 0.0000
2 B :px -0.4496 0.8065 1.3985 -5.3217 0.9837 7.3523 -0.0000
3 B :px -0.2840 -1.2355 -0.7621 0.6710 -0.0305 0.0421 -0.0000
4 B :dxz 0.1002 0.0954 0.1240 -0.2817 0.0691 0.9619 0.0000
5 B :dxz 0.0093 -0.0249 -0.7466 -1.7764 2.0652 1.2397 -0.0000
6 B :fxxx 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 -0.2045
7 B :fxyy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 0.6135
8 B :fxzz 0.0339 -0.0472 -0.1372 0.0749 0.2521 -0.1770 0.0000
9 F :px 1.0346 0.2531 -0.2156 0.3095 -0.1377 0.6023 -0.0000
10 F :px -0.2605 -0.1917 -0.1556 0.6173 0.7397 -0.3624 -0.0000
11 F :px -0.2143 -0.0051 0.0265 2.4758 -4.7329 -4.5066 0.0000
12 F :dxz -0.0401 -0.0084 -0.0130 -0.0066 -0.0355 -0.0148 -0.0000
13 F :dxz -0.0130 0.0443 0.0737 -0.2085 -0.0816 0.5897 -0.0000
14 F :fxxx 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 0.0016
15 F :fxyy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 -0.0048
16 F :fxzz 0.0275 0.0095 -0.0067 -0.0070 -0.0491 -0.0431 0.0000
Orbital 8 9 10 11
1 B :px -0.4630 0.6697 0.3520 4.9012
2 B :px -2.5534 3.7275 -0.4036 1.0333
3 B :px 0.1770 -0.9317 0.0055 -1.6676
4 B :dxz 0.2124 0.2966 1.4733 1.4128
5 B :dxz -1.5502 -0.2607 0.4201 1.0797
6 B :fxxx 0.2158 -0.7493 0.0543 -0.2002
7 B :fxyy 0.2158 -0.7493 0.0543 -0.2002
8 B :fxzz -0.7454 -0.6748 1.0968 0.2414
9 F :px -0.3993 0.3515 -0.1316 -2.4242
10 F :px 0.6875 -1.3093 -1.6752 2.2215
11 F :px 3.1604 0.7059 -0.9676 -3.2124
12 F :dxz -0.0231 -0.0606 -0.0013 0.0099
13 F :dxz -0.0373 0.0020 -0.8996 1.2871
14 F :fxxx -0.0192 0.0613 0.0278 -0.2398
15 F :fxyy -0.0192 0.0613 0.0278 -0.2398
16 F :fxzz -0.0314 0.0718 0.0311 -0.2926
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 0.8486 -0.1140 0.4099 0.5328 1.7420 -1.5087 -0.0000
2 B :py -0.4496 0.8065 1.3985 -5.3217 0.9837 7.3523 -0.0000
3 B :py -0.2840 -1.2355 -0.7621 0.6710 -0.0305 0.0421 0.0000
4 B :dyz 0.1002 0.0954 0.1240 -0.2817 0.0691 0.9619 -0.0000
5 B :dyz 0.0093 -0.0249 -0.7466 -1.7764 2.0652 1.2397 -0.0000
6 B :fxxy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 0.6135
7 B :fyyy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 -0.2045
8 B :fyzz 0.0339 -0.0472 -0.1372 0.0749 0.2521 -0.1770 -0.0000
9 F :py 1.0346 0.2531 -0.2156 0.3095 -0.1377 0.6023 -0.0000
10 F :py -0.2605 -0.1917 -0.1556 0.6173 0.7397 -0.3624 0.0000
11 F :py -0.2143 -0.0051 0.0265 2.4758 -4.7329 -4.5066 0.0000
12 F :dyz -0.0401 -0.0084 -0.0130 -0.0066 -0.0355 -0.0148 -0.0000
13 F :dyz -0.0130 0.0443 0.0737 -0.2085 -0.0816 0.5897 -0.0000
14 F :fxxy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 -0.0048
15 F :fyyy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 0.0016
16 F :fyzz 0.0275 0.0095 -0.0067 -0.0070 -0.0491 -0.0431 0.0000
Orbital 8 9 10 11
1 B :py -0.4630 0.6697 0.3520 4.9012
2 B :py -2.5534 3.7275 -0.4036 1.0333
3 B :py 0.1770 -0.9317 0.0055 -1.6676
4 B :dyz 0.2124 0.2966 1.4733 1.4128
5 B :dyz -1.5502 -0.2607 0.4201 1.0797
6 B :fxxy 0.2158 -0.7493 0.0543 -0.2002
7 B :fyyy 0.2158 -0.7493 0.0543 -0.2002
8 B :fyzz -0.7454 -0.6748 1.0968 0.2414
9 F :py -0.3993 0.3515 -0.1316 -2.4242
10 F :py 0.6875 -1.3093 -1.6752 2.2215
11 F :py 3.1604 0.7059 -0.9676 -3.2124
12 F :dyz -0.0231 -0.0606 -0.0013 0.0099
13 F :dyz -0.0373 0.0020 -0.8996 1.2871
14 F :fxxy -0.0192 0.0613 0.0278 -0.2398
15 F :fyyy -0.0192 0.0613 0.0278 -0.2398
16 F :fyzz -0.0314 0.0718 0.0311 -0.2926
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0469 0.6541 0.7659 -1.3748 -0.5674 0.6879
2 B :dxy -1.0135 -0.4129 -0.4883 0.0646 0.1768 0.0324
3 B :fxyz -0.0475 0.8028 -0.7490 -1.0673 -0.1623 0.4942
4 F :dxy -0.0160 0.0537 -0.0024 -0.0140 0.3835 1.1708
5 F :dxy -0.0239 0.0195 0.3309 1.9172 0.1780 -1.3496
6 F :fxyz 0.0113 0.0280 -0.0184 -0.0274 -1.0075 0.4716
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 16:02:43 2019
Host name : nazare064.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5682
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -8.0028
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -121.2156783539281690
Iter. 1: Coupled cluster CC2 energy : -121.2156630234902792
Iter. 2: Coupled cluster CC2 energy : -121.2169694426755058
Iter. 3: Coupled cluster CC2 energy : -121.2170947492594024
Iter. 4: Coupled cluster CC2 energy : -121.2170536877008402
Iter. 5: Coupled cluster CC2 energy : -121.2170501567931922
Iter. 6: Coupled cluster CC2 energy : -121.2170522996537159
Iter. 7: Coupled cluster CC2 energy : -121.2170522990385564
CC2 energy converged to within 0.10D-07 is -121.217052299039
Final 2-norm of the CC vector function: 1.08898943D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9188245959
Total MP2 energy: -121.2156783539
Total CC2 energy: -121.2170522990
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746856405 7.4745765007
2 0.3833881989 10.4325235825
3 0.5884903975 16.0136383091
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.942366658536500
@@ 1 2 -120.833664100115499
@@ 1 3 -120.628561901581520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7603 %
Double Excitation Contribution : 2.2397 %
||T1||/||T2|| : 6.6068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.982628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.066889 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.064932 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.047842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197748
Printed all double excitations greater than 0.029931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1192 %
Double Excitation Contribution : 1.8808 %
||T1||/||T2|| : 7.2229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.984256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.034146 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.089096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8943 %
Double Excitation Contribution : 3.1057 %
||T1||/||T2|| : 5.5856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.983693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.054346 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | -0.040993 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | -0.067072 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.051181 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.049723 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.051181 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.049723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035246
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2546267920 6.9287474675
2 0.3268245161 8.8933474778
3 0.5620064497 15.2929734323
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.962425507031185
@@ 1 2 -120.890227782904290
@@ 1 3 -120.655045849298872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5213 %
Double Excitation Contribution (+/-): 0.0855 % / 0.3932 %
||T1||/||T2|| : 14.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031702 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.026693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6934 %
Double Excitation Contribution (+/-): 0.0469 % / 0.2597 %
||T1||/||T2|| : 18.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.975338 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.025823 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.012567 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.012913 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.013415 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.012690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199693
Printed all double excitations greater than 0.011075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6673 %
Double Excitation Contribution (+/-): 0.0553 % / 0.2773 %
||T1||/||T2|| : 17.3091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.996262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.018013 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.021318 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.017408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199667
Printed all double excitations greater than 0.011535
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2785394329 7.5794435273
2 0.5446304195 14.8201475961
3 0.6388266857 17.3833583891
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.938512866102229
@@ 2 2 -120.672421879586921
@@ 2 3 -120.578225613304085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9856 %
Double Excitation Contribution : 3.0144 %
||T1||/||T2|| : 5.6722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.981979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.080465 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.093436 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.060782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0377 %
Double Excitation Contribution : 1.9623 %
||T1||/||T2|| : 7.0683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.983563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053020 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.036226 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.036226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2738 %
Double Excitation Contribution : 4.7262 %
||T1||/||T2|| : 4.4898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.948936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.071681 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.047898 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.045198 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | 0.051316 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.053097 |
| 1 1 2 1 | 16 22 1 1 | 61 22 | 1699 | 0.049662 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | 0.049323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043480
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2347398412 6.3875960081
2 0.4488732535 12.2144625618
3 0.6348722149 17.2757517648
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.982312457845538
@@ 2 2 -120.768179045566455
@@ 2 3 -120.582180084103229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6501 %
Double Excitation Contribution (+/-): 0.0538 % / 0.2961 %
||T1||/||T2|| : 16.8753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.955025 |
| 2 1 | 2 3 | 32 | | -0.275111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016962 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.027820 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.015766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6329 %
Double Excitation Contribution (+/-): 0.0618 % / 0.3052 %
||T1||/||T2|| : 16.4753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.269479 |
| 2 1 | 2 3 | 32 | | 0.951543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.013918 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.020383 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.020723 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.014803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3124 %
Double Excitation Contribution (+/-): 0.5272 % / 1.1605 %
||T1||/||T2|| : 7.6325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.957031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.035638 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.026938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025982
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2785394329 7.5794435273
2 0.5446304195 14.8201475961
3 0.6388266857 17.3833583891
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.938512866102229
@@ 3 2 -120.672421879586906
@@ 3 3 -120.578225613304099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9856 %
Double Excitation Contribution : 3.0144 %
||T1||/||T2|| : 5.6722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.981979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.080465 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.093436 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.060782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0377 %
Double Excitation Contribution : 1.9623 %
||T1||/||T2|| : 7.0683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.983563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053020 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.036226 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.036226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2738 %
Double Excitation Contribution : 4.7262 %
||T1||/||T2|| : 4.4898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.948936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.071681 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.047898 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | 0.049323 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.045198 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | 0.051316 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.053097 |
| 1 1 3 1 | 10 22 1 1 | 61 22 | 1699 | 0.049662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043480
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2347398412 6.3875960081
2 0.4488732535 12.2144625618
3 0.6348722149 17.2757517648
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.982312457845538
@@ 3 2 -120.768179045566427
@@ 3 3 -120.582180084103229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6501 %
Double Excitation Contribution (+/-): 0.0538 % / 0.2961 %
||T1||/||T2|| : 16.8753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.955025 |
| 3 1 | 2 3 | 32 | | -0.275111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016962 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.027820 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.015766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6329 %
Double Excitation Contribution (+/-): 0.0618 % / 0.3052 %
||T1||/||T2|| : 16.4753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.269479 |
| 3 1 | 2 3 | 32 | | 0.951543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.013918 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.020383 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.020723 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.014803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3124 %
Double Excitation Contribution (+/-): 0.5272 % / 1.1605 %
||T1||/||T2|| : 7.6325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.957031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.035638 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | 0.026938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025982
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5884907646 16.0136482991
2 0.9578726465 26.0650406080
3 0.9781289729 26.6162432892
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.628561534454136
@@ 4 2 -120.259179652543892
@@ 4 3 -120.238923326113266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2348 %
Double Excitation Contribution : 3.7652 %
||T1||/||T2|| : 5.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.980339 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.101999 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.049556 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.049556 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.050799 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.054153 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.040842 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | -0.066840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2834 %
Double Excitation Contribution : 4.7166 %
||T1||/||T2|| : 4.4946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | -0.972426 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 16 1 1 | 2 16 | 6806 | 0.046760 |
| 3 1 2 1 | 4 15 1 1 | 22 15 | 6778 | -0.047481 |
| 3 1 2 1 | 10 15 1 1 | 28 15 | 6784 | -0.047083 |
| 3 1 2 1 | 12 16 1 1 | 30 16 | 6834 | -0.050778 |
| 2 1 3 1 | 12 16 1 1 | 45 16 | 6849 | -0.050778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5829 %
Double Excitation Contribution : 91.4171 %
||T1||/||T2|| : 0.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.191126 |
| 3 2 | 1 1 | 19 | | -0.191126 |
| 4 1 | 1 3 | 13 | | -0.095326 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.954230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.058593
Printed all double excitations greater than 0.191225
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5620060405 15.2929622976
2 0.9581791504 26.0733810036
3 0.9749072654 26.5285761671
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.655046258491538
@@ 4 2 -120.258873148633526
@@ 4 3 -120.242145033667043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6674 %
Double Excitation Contribution (+/-): 0.0553 % / 0.2773 %
||T1||/||T2|| : 17.3094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.996263 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.018007 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.021308 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.017409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199667
Printed all double excitations greater than 0.011535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3409 %
Double Excitation Contribution (+/-): 0.4767 % / 1.1824 %
||T1||/||T2|| : 7.6988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | -0.987476 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 12 16 1 1 | 30 16 | (-) 6834 | 0.025762 |
| 2 1 3 1 | 12 16 1 1 | 45 16 | (-) 6849 | 0.025762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.025762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7806 %
Double Excitation Contribution (+/-): 0.1056 % / 79.1137 %
||T1||/||T2|| : 0.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.315697 |
| 3 2 | 1 1 | 19 | | 0.315710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.888125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.091172
Printed all double excitations greater than 0.178011
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -121.2170522990385564
Iter. 1: Coupled cluster CCSD energy : -121.2235420825766710
Iter. 2: Coupled cluster CCSD energy : -121.2275048089262839
Iter. 3: Coupled cluster CCSD energy : -121.2272693585040315
Iter. 4: Coupled cluster CCSD energy : -121.2271957720834195
Iter. 5: Coupled cluster CCSD energy : -121.2271996578865014
Iter. 6: Coupled cluster CCSD energy : -121.2271983906348538
Iter. 7: Coupled cluster CCSD energy : -121.2271982208887522
Iter. 8: Coupled cluster CCSD energy : -121.2271982729096607
Iter. 9: Coupled cluster CCSD energy : -121.2271982675098911
CCSD energy converged to within 0.10D-07 is -121.227198267510
Final 2-norm of the CC vector function: 6.79125378D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9188245959
Total RSTAR energy: -121.2170522990
Total CCSD energy: -121.2271982675
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2738337263 7.4513947351
2 0.3790513309 10.3145114003
3 0.5687736730 15.4771189454
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.953364541243502
@@ 1 2 -120.848146936614967
@@ 1 3 -120.658424594479143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4202 %
Double Excitation Contribution : 3.5798 %
||T1||/||T2|| : 5.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.976034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078571 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.092634 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.074959 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.040884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3169 %
Double Excitation Contribution : 3.6831 %
||T1||/||T2|| : 5.1138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.975507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059355 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.128193 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196282
Printed all double excitations greater than 0.038383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1757 %
Double Excitation Contribution : 13.8243 %
||T1||/||T2|| : 2.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.927476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | -0.076096 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.137566 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.177683 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.137566 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.177683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.185662
Printed all double excitations greater than 0.074362
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2553078179 6.9472791249
2 0.3279830377 8.9248724533
3 0.5605295570 15.2527851371
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.971890449602498
@@ 1 2 -120.899215229805733
@@ 1 3 -120.666668710489574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2731 %
Double Excitation Contribution (+/-): 0.0838 % / 0.6431 %
||T1||/||T2|| : 11.6863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.043537 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.034392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4708 %
Double Excitation Contribution (+/-): 0.0448 % / 0.4844 %
||T1||/||T2|| : 13.7101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.976883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038301 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.020667 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.018577 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.019165 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.015784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2631 %
Double Excitation Contribution (+/-): 0.0595 % / 0.6774 %
||T1||/||T2|| : 11.6063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.994387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.032830 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.038475 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.029847 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.017699 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.017699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017168
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2752360588 7.4895541443
2 0.5422529956 14.7554546011
3 0.6467683435 17.5994618902
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.951962208715884
@@ 2 2 -120.684945271953453
@@ 2 3 -120.580429923995823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8198 %
Double Excitation Contribution : 5.1802 %
||T1||/||T2|| : 4.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.970829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101788 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131045 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.082731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1313 %
Double Excitation Contribution : 3.8687 %
||T1||/||T2|| : 4.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.974153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079558 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.041906 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.042560 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.060980 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.042560 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.060980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2003 %
Double Excitation Contribution : 5.7997 %
||T1||/||T2|| : 4.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.935643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.084234 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.058899 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.066498 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.058507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048165
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2352496032 6.4014673368
2 0.4485495299 12.2056535960
3 0.6403073519 17.4236493654
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.991948664349465
@@ 2 2 -120.778648737583154
@@ 2 3 -120.586890915595092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3817 %
Double Excitation Contribution (+/-): 0.0525 % / 0.5658 %
||T1||/||T2|| : 12.6783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.954989 |
| 2 1 | 2 3 | 32 | | -0.270154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026451 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042056 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.024251 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.017408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2870 %
Double Excitation Contribution (+/-): 0.0626 % / 0.6504 %
||T1||/||T2|| : 11.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.261037 |
| 2 1 | 2 3 | 32 | | 0.952245 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019566 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.038505 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.035585 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.024348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1727 %
Double Excitation Contribution (+/-): 0.4649 % / 2.3624 %
||T1||/||T2|| : 5.8626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.942127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.042440 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.085191 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040352 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.035125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033629
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2752360588 7.4895541443
2 0.5422529956 14.7554546011
3 0.6467683435 17.5994618902
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.951962208715898
@@ 3 2 -120.684945271953467
@@ 3 3 -120.580429923995823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8198 %
Double Excitation Contribution : 5.1802 %
||T1||/||T2|| : 4.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.970829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101788 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.131045 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.082731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1313 %
Double Excitation Contribution : 3.8687 %
||T1||/||T2|| : 4.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.974153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079558 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.041906 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042560 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.060980 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.042560 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.060980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2003 %
Double Excitation Contribution : 5.7997 %
||T1||/||T2|| : 4.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.935643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.084234 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.058899 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.066498 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.058507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048165
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2352496032 6.4014673368
2 0.4485495299 12.2056535960
3 0.6403073519 17.4236493654
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.991948664349479
@@ 3 2 -120.778648737583183
@@ 3 3 -120.586890915595092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3817 %
Double Excitation Contribution (+/-): 0.0525 % / 0.5658 %
||T1||/||T2|| : 12.6783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.954989 |
| 3 1 | 2 3 | 32 | | -0.270154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026451 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042056 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.024251 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.017408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2870 %
Double Excitation Contribution (+/-): 0.0626 % / 0.6504 %
||T1||/||T2|| : 11.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.261037 |
| 3 1 | 2 3 | 32 | | 0.952245 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019566 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.038505 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.035585 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.024348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1727 %
Double Excitation Contribution (+/-): 0.4649 % / 2.3624 %
||T1||/||T2|| : 5.8626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.942127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | 0.042440 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.085191 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040352 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.035125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033629
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5687741482 15.4771318751
2 0.7116281819 19.3643878711
3 0.9067696945 24.6744585481
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.658424119318937
@@ 4 2 -120.515570085656137
@@ 4 3 -120.320428572968510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5074 %
Double Excitation Contribution : 17.4926 %
||T1||/||T2|| : 2.1718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.907521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.269198 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.173863 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.173863 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.111621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.181667
Printed all double excitations greater than 0.083648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5226 %
Double Excitation Contribution : 87.4774 %
||T1||/||T2|| : 0.3784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | -0.342953 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.792504 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.304127 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.304127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.070774
Printed all double excitations greater than 0.187059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0175 %
Double Excitation Contribution : 94.9825 %
||T1||/||T2|| : 0.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.086775 |
| 2 3 | 2 1 | 35 | | -0.052603 |
| 3 2 | 1 1 | 19 | | 0.086780 |
| 3 2 | 2 1 | 20 | | -0.052602 |
| 4 1 | 1 2 | 7 | | 0.069763 |
| 4 1 | 1 3 | 13 | | 0.142919 |
| 4 1 | 3 3 | 15 | | 0.047800 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.416871 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.513681 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.513642 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.386240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.044800
Printed all double excitations greater than 0.194918
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5605291683 15.2527745606
2 0.6711375438 18.2625815613
3 0.8400582634 22.8591481653
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.666669099167720
@@ 4 2 -120.556060723739961
@@ 4 3 -120.387140004067362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2630 %
Double Excitation Contribution (+/-): 0.0595 % / 0.6775 %
||T1||/||T2|| : 11.6056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.994387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.017710 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.017710 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.032825 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.038478 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.029854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2705 %
Double Excitation Contribution (+/-): 0.1715 % / 97.5580 %
||T1||/||T2|| : 0.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.102019 |
| 3 2 | 1 1 | 19 | | 0.102019 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.820065 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.365100 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.365100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.030136
Printed all double excitations greater than 0.197716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3765 %
Double Excitation Contribution (+/-): 0.1956 % / 91.4280 %
||T1||/||T2|| : 0.3024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.180350 |
| 3 2 | 1 1 | 19 | | 0.180350 |
| 4 1 | 1 3 | 13 | | 0.118995 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.656561 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.656561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.057884
Printed all double excitations greater than 0.191440
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -121.2271982675098911
Iter. 1: Coupled cluster CC3 energy : -121.2335471387613381
Iter. 2: Coupled cluster CC3 energy : -121.2336594178122340
Iter. 3: Coupled cluster CC3 energy : -121.2338047285114584
Iter. 4: Coupled cluster CC3 energy : -121.2338210092458866
Iter. 5: Coupled cluster CC3 energy : -121.2338165225497875
Iter. 6: Coupled cluster CC3 energy : -121.2338163990894344
Iter. 7: Coupled cluster CC3 energy : -121.2338166138608813
Iter. 8: Coupled cluster CC3 energy : -121.2338165765435036
Iter. 9: Coupled cluster CC3 energy : -121.2338165806200152
CC3 energy converged to within 0.10D-07 is -121.233816580620
Final 2-norm of the CC vector function: 2.66371735D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9188245959
Total RSTAR energy: -121.2271982675
Total CC3 energy: -121.2338165806
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.568774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735094098 7.4425696344
2 0.3779682258 10.2850386121
3 0.5613697232 15.2756472224
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.960307170846193
@@ 1 2 -120.855848354795498
@@ 1 3 -120.672446857400089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8056 %
Double Excitation Contribution : 4.1944 %
||T1||/||T2|| : 4.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088131 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098786 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079685 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9731 %
Double Excitation Contribution : 4.0269 %
||T1||/||T2|| : 4.8819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.974043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062212 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.133771 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.046857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195932
Printed all double excitations greater than 0.040134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0044 %
Double Excitation Contribution : 20.9956 %
||T1||/||T2|| : 1.9398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.887873 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.189624 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.219287 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.189624 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.219287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.177769
Printed all double excitations greater than 0.091642
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= 0.561370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273509 7.442548
2 0.377968 10.285043
3 0.561383 15.275996
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.672434057829406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8056 %
Double Excitation Contribution : 4.1944 %
||T1||/||T2|| : 4.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088131 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098786 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079685 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9731 %
Double Excitation Contribution : 4.0269 %
||T1||/||T2|| : 4.8819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.974042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062213 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.133771 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.046857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195932
Printed all double excitations greater than 0.040134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0044 %
Double Excitation Contribution : 20.9956 %
||T1||/||T2|| : 1.9398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.887873 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.189624 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.219287 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.189624 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.219287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.177769
Printed all double excitations greater than 0.091642
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= 0.377968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273554 7.443771
2 0.378019 10.286419
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -120.855797612097490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8448 %
Double Excitation Contribution : 4.1552 %
||T1||/||T2|| : 4.8027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973111 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.087461 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098372 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079417 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195801
Printed all double excitations greater than 0.040769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9922 %
Double Excitation Contribution : 4.0078 %
||T1||/||T2|| : 4.8940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.974135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062028 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.133436 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.046819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195951
Printed all double excitations greater than 0.040039
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273578 7.444430
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -120.960238787052049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8650 %
Double Excitation Contribution : 4.1350 %
||T1||/||T2|| : 4.8150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.087121 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098155 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079259 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.044525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195821
Printed all double excitations greater than 0.040669
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.560530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2556139329 6.9556089375
2 0.3289096108 8.9500857906
3 0.5608099060 15.2604138219
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.978202647721716
@@ 1 2 -120.904906969790602
@@ 1 3 -120.673006674583078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.0991 % / 0.7411 %
||T1||/||T2|| : 10.8636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.047107 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.036434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3998 %
Double Excitation Contribution (+/-): 0.0536 % / 0.5466 %
||T1||/||T2|| : 12.8695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.977595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041564 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.021459 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019686 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.019355 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.015814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1514 %
Double Excitation Contribution (+/-): 0.0679 % / 0.7807 %
||T1||/||T2|| : 10.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.993848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.036141 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.040469 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.031149 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.020615 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.020615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018424
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= 0.560810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255614 6.955612
2 0.328910 8.950089
3 0.560810 15.260415
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.673006616632321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.0991 % / 0.7411 %
||T1||/||T2|| : 10.8636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.047107 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.036434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3998 %
Double Excitation Contribution (+/-): 0.0536 % / 0.5466 %
||T1||/||T2|| : 12.8695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.977595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041564 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.021459 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019686 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.019355 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.015814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1514 %
Double Excitation Contribution (+/-): 0.0679 % / 0.7807 %
||T1||/||T2|| : 10.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.993848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.036141 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.040469 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.031149 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.020615 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.020615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018424
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= 0.328910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255630 6.956044
2 0.328875 8.949147
Converged root to diff. 0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -120.904941461308525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1677 %
Double Excitation Contribution (+/-): 0.0981 % / 0.7342 %
||T1||/||T2|| : 10.9153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046820 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.036285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4047 %
Double Excitation Contribution (+/-): 0.0529 % / 0.5424 %
||T1||/||T2|| : 12.9221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.977562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041307 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.021408 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019622 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.019349 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.015815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015431
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255636 6.956197
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -120.978181022389478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1697 %
Double Excitation Contribution (+/-): 0.0978 % / 0.7324 %
||T1||/||T2|| : 10.9289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.972465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046750 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.036249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018224
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.646768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2748169357 7.4781492256
2 0.5410064395 14.7215340842
3 0.6421070688 17.4726221518
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.958999644888806
@@ 2 2 -120.692810141159953
@@ 2 3 -120.591709511867293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1281 %
Double Excitation Contribution : 5.8719 %
||T1||/||T2|| : 4.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.967207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113029 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138254 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194039
Printed all double excitations greater than 0.048464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0982 %
Double Excitation Contribution : 4.9018 %
||T1||/||T2|| : 4.4046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.968964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109293 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048107 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.048054 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.063676 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.048054 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0544 %
Double Excitation Contribution : 8.9456 %
||T1||/||T2|| : 3.1904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.921691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.116033 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.068257 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.120444 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.065758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.190845
Printed all double excitations greater than 0.059818
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= 0.642107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274817 7.478159
2 0.541010 14.721623
3 0.642114 17.472800
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.591702966291663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1282 %
Double Excitation Contribution : 5.8718 %
||T1||/||T2|| : 4.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.967208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113027 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138254 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194039
Printed all double excitations greater than 0.048464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0984 %
Double Excitation Contribution : 4.9016 %
||T1||/||T2|| : 4.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.968965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109289 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048105 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.048054 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.063676 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.048054 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0578 %
Double Excitation Contribution : 8.9422 %
||T1||/||T2|| : 3.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.921710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.115994 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.068246 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.120430 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.065753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059807
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= 0.541010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274834 7.478604
2 0.541084 14.723633
Converged root to diff. -0.000074 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.692732995183121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1538 %
Double Excitation Contribution : 5.8462 %
||T1||/||T2|| : 4.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.967343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112568 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137990 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1438 %
Double Excitation Contribution : 4.8562 %
||T1||/||T2|| : 4.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.969197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107935 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.047859 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.047848 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.063624 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047848 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195083
Printed all double excitations greater than 0.044074
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274879 7.479831
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -120.958937847921121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2097 %
Double Excitation Contribution : 5.7903 %
||T1||/||T2|| : 4.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.967640 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.111593 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137406 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.085836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194123
Printed all double excitations greater than 0.048126
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.640307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2359444674 6.4203755534
2 0.4487358638 12.2107239985
3 0.6317512331 17.1908255293
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.997872113263796
@@ 2 2 -120.785080716826769
@@ 2 3 -120.602065347508244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.0619 % / 0.6381 %
||T1||/||T2|| : 11.9104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.954549 |
| 2 1 | 2 3 | 32 | | -0.269877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029102 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044355 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025362 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1755 %
Double Excitation Contribution (+/-): 0.0736 % / 0.7509 %
||T1||/||T2|| : 10.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.261174 |
| 2 1 | 2 3 | 32 | | 0.951531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021697 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043098 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037232 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.025637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9570 %
Double Excitation Contribution (+/-): 0.6564 % / 10.3866 %
||T1||/||T2|| : 2.8382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.897877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.251262 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.069271 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.069919 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.102952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.188634
Printed all double excitations greater than 0.066462
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= 0.631751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235941 6.420283
2 0.448735 12.210692
3 0.631786 17.191776
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.602030431590961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.0619 % / 0.6381 %
||T1||/||T2|| : 11.9105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.954551 |
| 2 1 | 2 3 | 32 | | -0.269869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029102 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044354 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025362 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1755 %
Double Excitation Contribution (+/-): 0.0736 % / 0.7509 %
||T1||/||T2|| : 10.9674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.261157 |
| 2 1 | 2 3 | 32 | | 0.951536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021696 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043098 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037231 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.025637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9651 %
Double Excitation Contribution (+/-): 0.6556 % / 10.3793 %
||T1||/||T2|| : 2.8394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.897926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.251158 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.069275 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.069915 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.102938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.188643
Printed all double excitations greater than 0.066438
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= 0.448735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235933 6.420061
2 0.448775 12.211795
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.785041366757127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3049 %
Double Excitation Contribution (+/-): 0.0614 % / 0.6337 %
||T1||/||T2|| : 11.9528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.954604 |
| 2 1 | 2 3 | 32 | | -0.269809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028921 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044211 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025301 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1816 %
Double Excitation Contribution (+/-): 0.0730 % / 0.7455 %
||T1||/||T2|| : 11.0084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.261007 |
| 2 1 | 2 3 | 32 | | 0.951623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021540 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042894 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037145 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.025584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018093
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235928 6.419917
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -120.997888949201098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3098 %
Double Excitation Contribution (+/-): 0.0608 % / 0.6294 %
||T1||/||T2|| : 11.9952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.954661 |
| 2 1 | 2 3 | 32 | | -0.269734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028748 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044060 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025235 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016616
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.646768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2748169357 7.4781492256
2 0.5410064395 14.7215340842
3 0.6421070688 17.4726221518
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.958999644888820
@@ 3 2 -120.692810141159953
@@ 3 3 -120.591709511867293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1281 %
Double Excitation Contribution : 5.8719 %
||T1||/||T2|| : 4.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.967207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113029 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138254 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194039
Printed all double excitations greater than 0.048464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0982 %
Double Excitation Contribution : 4.9018 %
||T1||/||T2|| : 4.4046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.968964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109293 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048107 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048054 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.063676 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.048054 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0544 %
Double Excitation Contribution : 8.9456 %
||T1||/||T2|| : 3.1904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.921691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.116033 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.068257 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.120444 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.065758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.190845
Printed all double excitations greater than 0.059818
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= 0.642107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274817 7.478159
2 0.541010 14.721623
3 0.642114 17.472800
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.591702966291663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1282 %
Double Excitation Contribution : 5.8718 %
||T1||/||T2|| : 4.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.967208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113027 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.138254 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194039
Printed all double excitations greater than 0.048464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0984 %
Double Excitation Contribution : 4.9016 %
||T1||/||T2|| : 4.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.968965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.109289 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048105 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.048054 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.063676 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.048054 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0578 %
Double Excitation Contribution : 8.9422 %
||T1||/||T2|| : 3.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.921710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.115994 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | 1725 | 0.068246 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.120430 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.065753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059807
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= 0.541010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274834 7.478604
2 0.541084 14.723633
Converged root to diff. -0.000074 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.692732995183121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1538 %
Double Excitation Contribution : 5.8462 %
||T1||/||T2|| : 4.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.967343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112568 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137990 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.086108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1438 %
Double Excitation Contribution : 4.8562 %
||T1||/||T2|| : 4.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.969197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.107935 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.047859 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.047848 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.063624 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047848 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.063624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195083
Printed all double excitations greater than 0.044074
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274879 7.479831
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -120.958937847921135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2097 %
Double Excitation Contribution : 5.7903 %
||T1||/||T2|| : 4.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.967640 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.111593 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137406 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.085836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194123
Printed all double excitations greater than 0.048126
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.640307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2359444674 6.4203755534
2 0.4487358638 12.2107239985
3 0.6317512331 17.1908255293
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.997872113263796
@@ 3 2 -120.785080716826783
@@ 3 3 -120.602065347508244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.0619 % / 0.6381 %
||T1||/||T2|| : 11.9104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.954549 |
| 3 1 | 2 3 | 32 | | -0.269877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029102 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044355 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025362 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1755 %
Double Excitation Contribution (+/-): 0.0736 % / 0.7509 %
||T1||/||T2|| : 10.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.261174 |
| 3 1 | 2 3 | 32 | | 0.951531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021697 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043098 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037232 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.025637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9570 %
Double Excitation Contribution (+/-): 0.6564 % / 10.3866 %
||T1||/||T2|| : 2.8382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.897877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.251262 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.069271 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.069919 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.102952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.188634
Printed all double excitations greater than 0.066462
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= 0.631751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235941 6.420283
2 0.448735 12.210692
3 0.631786 17.191776
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.602030431590961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.0619 % / 0.6381 %
||T1||/||T2|| : 11.9105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.954551 |
| 3 1 | 2 3 | 32 | | -0.269869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029102 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044354 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025362 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1755 %
Double Excitation Contribution (+/-): 0.0736 % / 0.7509 %
||T1||/||T2|| : 10.9674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.261157 |
| 3 1 | 2 3 | 32 | | 0.951536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021696 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043098 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037231 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.025637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9651 %
Double Excitation Contribution (+/-): 0.6556 % / 10.3793 %
||T1||/||T2|| : 2.8394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.897926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.251158 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.069275 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.069915 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.102938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.188643
Printed all double excitations greater than 0.066438
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= 0.448735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235933 6.420061
2 0.448775 12.211795
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.785041366757127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3049 %
Double Excitation Contribution (+/-): 0.0614 % / 0.6337 %
||T1||/||T2|| : 11.9528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.954604 |
| 3 1 | 2 3 | 32 | | -0.269809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028921 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044211 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025301 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1816 %
Double Excitation Contribution (+/-): 0.0730 % / 0.7455 %
||T1||/||T2|| : 11.0084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.261007 |
| 3 1 | 2 3 | 32 | | 0.951623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.021540 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042894 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037145 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.025584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018093
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235928 6.419917
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -120.997888949201098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3098 %
Double Excitation Contribution (+/-): 0.0608 % / 0.6294 %
||T1||/||T2|| : 11.9952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.954661 |
| 3 1 | 2 3 | 32 | | -0.269734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028748 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.044060 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025235 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.018184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016616
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.906770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5603168745 15.2469977517
2 0.6720886530 18.2884625604
3 0.8602948926 23.4098148568
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.673499706107947
@@ 4 2 -120.561727927604665
@@ 4 3 -120.373521688006207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8123 %
Double Excitation Contribution : 28.1877 %
||T1||/||T2|| : 1.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.846471 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.379222 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.214855 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.214855 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.115426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.169484
Printed all double excitations greater than 0.106184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8518 %
Double Excitation Contribution : 79.1482 %
||T1||/||T2|| : 0.5133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | -0.450935 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.768562 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.248837 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.248833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.091328
Printed all double excitations greater than 0.177931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2853 %
Double Excitation Contribution : 95.7147 %
||T1||/||T2|| : 0.2116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.064822 |
| 3 2 | 1 1 | 19 | | 0.064846 |
| 4 1 | 1 3 | 13 | | 0.162285 |
| 4 1 | 3 3 | 15 | | 0.044222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.381896 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.538656 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.538398 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.355035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.041402
Printed all double excitations greater than 0.195668
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= 0.860295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560481 15.251469
2 0.672705 18.305221
3 0.861000 23.429010
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= 0.861000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560479 15.251404
2 0.672695 18.304972
3 0.860990 23.428725
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.372826755210426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0287 %
Double Excitation Contribution : 27.9713 %
||T1||/||T2|| : 1.6047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.847749 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.377024 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.214289 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.214290 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.115509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.169739
Printed all double excitations greater than 0.105776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6831 %
Double Excitation Contribution : 79.3169 %
||T1||/||T2|| : 0.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | -0.449020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.768938 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.250212 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.250222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.090957
Printed all double excitations greater than 0.178120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2818 %
Double Excitation Contribution : 95.7182 %
||T1||/||T2|| : 0.2115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.064927 |
| 2 3 | 2 1 | 35 | | -0.041515 |
| 3 2 | 1 1 | 19 | | 0.064972 |
| 3 2 | 2 1 | 20 | | -0.041507 |
| 4 1 | 1 3 | 13 | | 0.161949 |
| 4 1 | 3 3 | 15 | | 0.044294 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.383033 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.538122 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.537642 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.355995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.041385
Printed all double excitations greater than 0.195671
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= 0.672695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561077 15.267685
2 0.674966 18.366747
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= 0.674966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561071 15.267507
2 0.674940 18.366056
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.558876416455050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8107 %
Double Excitation Contribution : 27.1893 %
||T1||/||T2|| : 1.6364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.852352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.369048 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.212182 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.212182 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.115796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170658
Printed all double excitations greater than 0.104287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0757 %
Double Excitation Contribution : 79.9243 %
||T1||/||T2|| : 0.5012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | -0.442060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.770283 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.255181 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.255183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.089612
Printed all double excitations greater than 0.178801
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561389 15.276171
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561388 15.276148
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.672428445770620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2238 %
Double Excitation Contribution : 26.7762 %
||T1||/||T2|| : 1.6537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.854775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.364831 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.210999 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.210999 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.115938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.171142
Printed all double excitations greater than 0.103491
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.840058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5607826939 15.2596733413
2 0.6255293438 17.0215193099
3 0.8003563599 21.7788044146
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.673033886745088
@@ 4 2 -120.608287236778480
@@ 4 3 -120.433460220702187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1417 %
Double Excitation Contribution (+/-): 0.0686 % / 0.7898 %
||T1||/||T2|| : 10.7474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020880 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020880 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036445 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040638 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.031251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5791 %
Double Excitation Contribution (+/-): 0.1894 % / 98.2315 %
||T1||/||T2|| : 0.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.085168 |
| 3 2 | 1 1 | 19 | | 0.085168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.838083 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.342609 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.342609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.025132
Printed all double excitations greater than 0.198415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3088 %
Double Excitation Contribution (+/-): 0.2251 % / 93.4661 %
||T1||/||T2|| : 0.2595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.143943 |
| 3 2 | 1 1 | 19 | | 0.143943 |
| 4 1 | 1 3 | 13 | | 0.134249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.661824 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.661824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.050235
Printed all double excitations greater than 0.193588
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= 0.800356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560774 15.259439
2 0.626130 17.037875
3 0.800791 21.790635
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= 0.800791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560774 15.259441
2 0.626124 17.037703
3 0.800787 21.790514
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.433029893025761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1422 %
Double Excitation Contribution (+/-): 0.0686 % / 0.7893 %
||T1||/||T2|| : 10.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993804 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020836 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020836 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036439 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040635 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.031250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5868 %
Double Excitation Contribution (+/-): 0.1894 % / 98.2238 %
||T1||/||T2|| : 0.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.085374 |
| 3 2 | 1 1 | 19 | | 0.085374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.837629 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.343179 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.343179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.025193
Printed all double excitations greater than 0.198407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3234 %
Double Excitation Contribution (+/-): 0.2245 % / 93.4522 %
||T1||/||T2|| : 0.2598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.144254 |
| 3 2 | 1 1 | 19 | | 0.144254 |
| 4 1 | 1 3 | 13 | | 0.134095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.661787 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.661787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.050293
Printed all double excitations greater than 0.193573
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= 0.626124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560801 15.260164
2 0.628550 17.103702
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= 0.628550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560801 15.260178
2 0.628519 17.102864
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.605297866650929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1485 %
Double Excitation Contribution (+/-): 0.0680 % / 0.7835 %
||T1||/||T2|| : 10.7908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020743 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020743 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036221 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040513 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.031175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6200 %
Double Excitation Contribution (+/-): 0.1895 % / 98.1905 %
||T1||/||T2|| : 0.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.086239 |
| 3 2 | 1 1 | 19 | | 0.086239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.835668 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.345546 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.345546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.025456
Printed all double excitations greater than 0.198373
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560808 15.260350
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.673009035881336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1502 %
Double Excitation Contribution (+/-): 0.0679 % / 0.7819 %
||T1||/||T2|| : 10.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020703 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020703 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036167 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040483 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.031157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018437
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -120.9188245959
Total MP2 energy: -121.2156783539
Total CC2 energy: -121.2170522990
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2746856 | 7.47458 | 60286.529 | 97.76 |
| ^1A1 | 2 | 0.3833882 | 10.43252 | 84143.983 | 98.12 |
| ^1A1 | 3 | 0.5884904 | 16.01364 | 129158.712 | 96.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2546268 | 6.92875 | 55884.121 | 99.52 |
| ^3A1 | 2 | 0.3268245 | 8.89335 | 71729.690 | 99.69 |
| ^3A1 | 3 | 0.5620064 | 15.29297 | 123346.157 | 99.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2785394 | 7.57944 | 61132.339 | 96.99 |
| ^1B1 | 2 | 0.5446304 | 14.82015 | 119532.559 | 98.04 |
| ^1B1 | 3 | 0.6388267 | 17.38336 | 140206.250 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2347398 | 6.38760 | 51519.440 | 99.65 |
| ^3B1 | 2 | 0.4488733 | 12.21446 | 98516.291 | 99.63 |
| ^3B1 | 3 | 0.6348722 | 17.27575 | 139338.344 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2785394 | 7.57944 | 61132.339 | 96.99 |
| ^1B2 | 2 | 0.5446304 | 14.82015 | 119532.559 | 98.04 |
| ^1B2 | 3 | 0.6388267 | 17.38336 | 140206.250 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2347398 | 6.38760 | 51519.440 | 99.65 |
| ^3B2 | 2 | 0.4488733 | 12.21446 | 98516.291 | 99.63 |
| ^3B2 | 3 | 0.6348722 | 17.27575 | 139338.344 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5884908 | 16.01365 | 129158.792 | 96.23 |
| ^1A2 | 2 | 0.9578726 | 26.06504 | 210228.744 | 95.28 |
| ^1A2 | 3 | 0.9781290 | 26.61624 | 214674.494 | 8.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5620060 | 15.29296 | 123346.067 | 99.67 |
| ^3A2 | 2 | 0.9581792 | 26.07338 | 210296.014 | 98.34 |
| ^3A2 | 3 | 0.9749073 | 26.52858 | 213967.411 | 20.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -120.9423666585
2 ^1A1 -120.8336641001
3 ^1A1 -120.6285619016
1 ^3A1 -120.9624255070
2 ^3A1 -120.8902277829
3 ^3A1 -120.6550458493
1 ^1B1 -120.9385128661
2 ^1B1 -120.6724218796
3 ^1B1 -120.5782256133
1 ^3B1 -120.9823124578
2 ^3B1 -120.7681790456
3 ^3B1 -120.5821800841
1 ^1B2 -120.9385128661
2 ^1B2 -120.6724218796
3 ^1B2 -120.5782256133
1 ^3B2 -120.9823124578
2 ^3B2 -120.7681790456
3 ^3B2 -120.5821800841
1 ^1A2 -120.6285615345
2 ^1A2 -120.2591796525
3 ^1A2 -120.2389233261
1 ^3A2 -120.6550462585
2 ^3A2 -120.2588731486
3 ^3A2 -120.2421450337
Total SCF energy: -120.9188245959
Total RSTAR energy: -121.2170522990
Total CCSD energy: -121.2271982675
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2738337 | 7.45139 | 60099.556 | 96.42 |
| ^1A1 | 2 | 0.3790513 | 10.31451 | 83192.150 | 96.32 |
| ^1A1 | 3 | 0.5687737 | 15.47712 | 124831.391 | 86.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2553078 | 6.94728 | 56033.589 | 99.27 |
| ^3A1 | 2 | 0.3279830 | 8.92487 | 71983.956 | 99.47 |
| ^3A1 | 3 | 0.5605296 | 15.25279 | 123022.017 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2752361 | 7.48955 | 60407.332 | 94.82 |
| ^1B1 | 2 | 0.5422530 | 14.75545 | 119010.775 | 96.13 |
| ^1B1 | 3 | 0.6467683 | 17.59946 | 141949.242 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2352496 | 6.40147 | 51631.319 | 99.38 |
| ^3B1 | 2 | 0.4485495 | 12.20565 | 98445.242 | 99.29 |
| ^3B1 | 3 | 0.6403074 | 17.42365 | 140531.219 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2752361 | 7.48955 | 60407.332 | 94.82 |
| ^1B2 | 2 | 0.5422530 | 14.75545 | 119010.775 | 96.13 |
| ^1B2 | 3 | 0.6467683 | 17.59946 | 141949.242 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2352496 | 6.40147 | 51631.319 | 99.38 |
| ^3B2 | 2 | 0.4485495 | 12.20565 | 98445.242 | 99.29 |
| ^3B2 | 3 | 0.6403074 | 17.42365 | 140531.219 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5687741 | 15.47713 | 124831.495 | 82.51 |
| ^1A2 | 2 | 0.7116282 | 19.36439 | 156184.331 | 12.52 |
| ^1A2 | 3 | 0.9067697 | 24.67446 | 199012.943 | 5.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5605292 | 15.25277 | 123021.931 | 99.26 |
| ^3A2 | 2 | 0.6711375 | 18.26258 | 147297.664 | 2.27 |
| ^3A2 | 3 | 0.8400583 | 22.85915 | 184371.476 | 8.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -120.9533645412
2 ^1A1 -120.8481469366
3 ^1A1 -120.6584245945
1 ^3A1 -120.9718904496
2 ^3A1 -120.8992152298
3 ^3A1 -120.6666687105
1 ^1B1 -120.9519622087
2 ^1B1 -120.6849452720
3 ^1B1 -120.5804299240
1 ^3B1 -120.9919486643
2 ^3B1 -120.7786487376
3 ^3B1 -120.5868909156
1 ^1B2 -120.9519622087
2 ^1B2 -120.6849452720
3 ^1B2 -120.5804299240
1 ^3B2 -120.9919486643
2 ^3B2 -120.7786487376
3 ^3B2 -120.5868909156
1 ^1A2 -120.6584241193
2 ^1A2 -120.5155700857
3 ^1A2 -120.3204285730
1 ^3A2 -120.6666690992
2 ^3A2 -120.5560607237
3 ^3A2 -120.3871400041
Total SCF energy: -120.9188245959
Total RSTAR energy: -121.2271982675
Total CC3 energy: -121.2338165806
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2735778 | 7.44443 | 60043.385 | 95.86 |
| ^1A1 | 2 | 0.3780190 | 10.28642 | 82965.573 | 95.99 |
| ^1A1 | 3 | 0.5613825 | 15.27600 | 123209.221 | 79.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2556356 | 6.95620 | 56105.519 | 99.17 |
| ^3A1 | 2 | 0.3288751 | 8.94915 | 72179.745 | 99.40 |
| ^3A1 | 3 | 0.5608100 | 15.26042 | 123083.559 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2748787 | 7.47983 | 60328.908 | 94.21 |
| ^1B1 | 2 | 0.5410836 | 14.72363 | 118754.119 | 95.14 |
| ^1B1 | 3 | 0.6421136 | 17.47280 | 140927.647 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2359276 | 6.41992 | 51780.129 | 99.31 |
| ^3B1 | 2 | 0.4487752 | 12.21179 | 98494.774 | 99.18 |
| ^3B1 | 3 | 0.6317861 | 17.19178 | 138661.031 | 88.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2748787 | 7.47983 | 60328.908 | 94.21 |
| ^1B2 | 2 | 0.5410836 | 14.72363 | 118754.119 | 95.14 |
| ^1B2 | 3 | 0.6421136 | 17.47280 | 140927.647 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2359276 | 6.41992 | 51780.129 | 99.31 |
| ^3B2 | 2 | 0.4487752 | 12.21179 | 98494.774 | 99.18 |
| ^3B2 | 3 | 0.6317861 | 17.19178 | 138661.031 | 88.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5613881 | 15.27615 | 123210.453 | 73.22 |
| ^1A2 | 2 | 0.6749402 | 18.36606 | 148132.242 | 20.08 |
| ^1A2 | 3 | 0.8609898 | 23.42872 | 188965.423 | 4.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5608075 | 15.26035 | 123083.028 | 99.15 |
| ^3A2 | 2 | 0.6285187 | 17.10286 | 137943.912 | 1.62 |
| ^3A2 | 3 | 0.8007867 | 21.79051 | 175752.361 | 6.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -120.9602387871
2 ^1A1 -120.8557976121
3 ^1A1 -120.6724340578
1 ^3A1 -120.9781810224
2 ^3A1 -120.9049414613
3 ^3A1 -120.6730066166
1 ^1B1 -120.9589378479
2 ^1B1 -120.6927329952
3 ^1B1 -120.5917029663
1 ^3B1 -120.9978889492
2 ^3B1 -120.7850413668
3 ^3B1 -120.6020304316
1 ^1B2 -120.9589378479
2 ^1B2 -120.6927329952
3 ^1B2 -120.5917029663
1 ^3B2 -120.9978889492
2 ^3B2 -120.7850413668
3 ^3B2 -120.6020304316
1 ^1A2 -120.6724284458
2 ^1A2 -120.5588764165
3 ^1A2 -120.3728267552
1 ^3A2 -120.6730090359
2 ^3A2 -120.6052978667
3 ^3A2 -120.4330298930
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9672.115 1023.602
Date and time (Linux) : Wed Oct 9 16:19:47 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 41 minutes 13 seconds
Total wall time used in DALTON: 17 minutes 4 seconds
Date and time (Linux) : Wed Oct 9 16:19:47 2019
Host name : nazare064.cluster
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