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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-31.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 16:27:37 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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 1.13733596 Isotope 1
5 : 0.00000000 0.00000000 -1.96266404 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9626640362
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.757279 0.000000 1.000000 0.000000
IC 18.757279 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26943.09 MHz ( 0.898725 cm-1)
@ Nuclear repulsion energy : 14.516129032258 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 0.42270349 1.07440504 3.58382946
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.18 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
-26.383408 -7.696827 -1.653813 -0.794890 -0.428162
-0.228001
Huckel EWMO eigenvalues for symmetry : 2
-0.746872 -0.293028
Huckel EWMO eigenvalues for symmetry : 3
-0.746872 -0.293028
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:27:37 2019
Host name : nazare078.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 -123.972873080 1.51D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.989672
@ MULPOP B 0.65; F -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.061996126 6.93D-01 -8.91D-02 5 1 1 0
Virial theorem: -V/T = 2.012538
@ MULPOP B 0.37; F -0.37;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.080105436 1.55D-01 -1.81D-02 5 1 1 0
Virial theorem: -V/T = 2.001958
@ MULPOP B 0.43; F -0.43;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.082378061 4.89D-02 -2.27D-03 5 1 1 0
Virial theorem: -V/T = 2.003537
@ MULPOP B 0.42; F -0.42;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.082866463 2.02D-02 -4.88D-04 5 1 1 0
Virial theorem: -V/T = 2.003478
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 6 -124.082971657 3.48D-03 -1.05D-04 5 1 1 0
Virial theorem: -V/T = 2.003470
@ MULPOP B 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 7 -124.082973984 4.90D-04 -2.33D-06 5 1 1 0
Virial theorem: -V/T = 2.003483
@ MULPOP B 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 8 -124.082974022 5.42D-05 -3.86D-08 5 1 1 0
Virial theorem: -V/T = 2.003481
@ MULPOP B 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 9 -124.082974023 6.95D-06 -3.97D-10 5 1 1 0
Virial theorem: -V/T = 2.003480
@ MULPOP B 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 10 -124.082974023 1.24D-06 -4.89D-12 5 1 1 0
Virial theorem: -V/T = 2.003480
@ MULPOP B 0.41; F -0.41;
-----------------------------------------------------------------------------
@ 11 -124.082974023 3.90D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.082974022564 3.90D-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 -26.27984517 -7.79112615 -1.53447417 -0.70268826 -0.45205039
0.15418163 0.18917121 0.37001757 0.52638902 0.63941931
0.78416626 1.00257221 1.15412069 1.58047782 1.82647572
1.92748769 1.98841702 2.40410951 2.42321527 2.68646986
3.12147611 3.65810513 4.01966588 4.95491138 5.58012063
2 B1 -0.61966067 0.04129143 0.28647456 0.60319589 1.02587220
1.14258250 1.80022469 1.87717263 2.08024493 2.40936960
2.92649748 4.08017983 7.42037710 7.51332222 9.09091210
9.15997828
3 B2 -0.61966067 0.04129143 0.28647456 0.60319589 1.02587220
1.14258250 1.80022469 1.87717263 2.08024493 2.40936960
2.92649748 4.08017983 7.42037710 7.51332222 9.09091210
9.15997828
4 A2 0.52638902 1.82647572 1.98841702 2.40410951 7.42977582
8.90953556
E(LUMO) : 0.04129143 au (symmetry 2)
- E(HOMO) : -0.45205039 au (symmetry 1)
------------------------------------------
gap : 0.49334182 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.404 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.082974022564
@ Nuclear repulsion: 14.516129032258
@ Electronic energy: -138.599103054822
@ Final gradient norm: 0.000000389644
Date and time (Linux) : Wed Oct 9 16:27:37 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 0.9982 -0.0073 0.0100 -0.0059 -0.0032 -0.0000
2 B :s 0.0005 -0.0083 0.0855 -0.5191 -0.8375 -0.2364 0.3924
3 B :s -0.0000 0.0025 -0.0042 -0.0161 -0.0110 0.0954 1.0971
4 B :s 0.0001 -0.0015 -0.0139 0.1587 -0.0489 -0.6330 -4.7405
5 B :pz -0.0004 0.0100 0.0936 -0.2322 0.4562 -0.6579 -0.0877
6 B :pz 0.0014 -0.0085 -0.0284 0.0537 -0.0248 0.6010 -0.2046
7 B :pz 0.0004 -0.0032 -0.0249 0.0966 -0.0827 -0.9507 0.2684
8 B :dxx 0.0000 0.0005 -0.0033 0.0034 -0.0063 0.0080 0.1528
9 B :dyy 0.0000 0.0005 -0.0033 0.0034 -0.0063 0.0080 0.1528
10 B :dzz -0.0000 0.0007 0.0087 -0.0207 0.0131 0.0205 0.1413
11 B :dxx -0.0000 0.0015 -0.0054 -0.0053 -0.0042 0.0572 0.8182
12 B :dyy -0.0000 0.0015 -0.0054 -0.0053 -0.0042 0.0572 0.8182
13 B :dzz 0.0004 0.0007 0.0040 -0.0151 0.0138 0.0820 0.8586
14 B :fxxz -0.0001 0.0001 -0.0004 0.0007 -0.0014 -0.0456 0.0135
15 B :fyyz -0.0001 0.0001 -0.0004 0.0007 -0.0014 -0.0456 0.0135
16 B :fzzz -0.0001 -0.0000 0.0041 -0.0068 0.0014 -0.0435 0.0122
17 F :s 0.9949 0.0001 -0.0069 0.0028 0.0002 0.0058 0.0021
18 F :s -0.0179 0.0008 0.9418 0.1759 0.0488 0.2467 0.0463
19 F :s 0.0063 -0.0004 0.0025 -0.0028 -0.0010 -0.0863 -0.0197
20 F :s -0.0005 0.0027 -0.0004 0.0755 0.0225 0.7814 0.0995
21 F :pz -0.0015 -0.0005 -0.0337 0.7605 -0.3930 -0.2370 0.1010
22 F :pz 0.0003 -0.0005 -0.0158 0.0017 0.0039 -0.0030 -0.0579
23 F :pz 0.0012 -0.0011 0.0051 0.0011 -0.0344 -0.0933 0.0928
27 F :dxx 0.0027 -0.0002 0.0015 -0.0003 -0.0020 -0.0692 -0.0204
28 F :dyy 0.0027 -0.0002 0.0015 -0.0003 -0.0020 -0.0692 -0.0204
29 F :dzz 0.0026 -0.0002 0.0057 -0.0142 0.0033 -0.0627 -0.0015
Orbital 8 9 10 11 12 13 14
1 B :s -0.0211 0.0000 -0.2198 0.4392 0.1541 0.0698 0.0833
2 B :s -0.3576 -0.0000 -1.1864 2.6010 0.5313 0.2977 0.3303
3 B :s -0.2191 0.0000 0.1335 -1.4723 0.1605 0.0173 0.6484
4 B :s 1.0796 -0.0000 -0.0843 3.2640 -1.2222 0.3519 -0.9552
5 B :pz -0.6027 0.0000 -0.4040 -0.2266 -0.2880 3.1837 -3.9391
6 B :pz -1.2575 -0.0000 -0.7156 -0.5221 0.4062 -4.3541 7.8287
7 B :pz 1.4290 -0.0000 -0.0494 -0.0221 -0.4536 -0.0293 1.2399
8 B :dxx -0.0300 0.0234 0.0099 -0.2026 -0.0027 -0.0254 0.0750
9 B :dyy -0.0300 -0.0234 0.0099 -0.2026 -0.0027 -0.0254 0.0750
10 B :dzz -0.0250 0.0000 0.0394 -0.1940 0.0823 0.0923 0.1161
11 B :dxx -0.2350 -0.5117 0.4583 -1.2477 0.3239 -0.0177 0.2491
12 B :dyy -0.2350 0.5117 0.4583 -1.2477 0.3239 -0.0177 0.2491
13 B :dzz 0.0792 0.0000 -0.7992 -1.7562 -0.2325 0.1447 1.5384
14 B :fxxz 0.0673 -0.0048 0.0289 0.0185 -0.0204 0.2911 -0.3131
15 B :fyyz 0.0673 0.0048 0.0289 0.0185 -0.0204 0.2911 -0.3131
16 B :fzzz 0.1019 0.0000 -0.0293 -0.0169 0.0373 0.3835 -0.4068
17 F :s 0.0121 -0.0000 -0.0604 -0.0363 0.0270 0.0600 0.1661
18 F :s 0.1179 -0.0000 0.0672 -0.0127 -0.0413 0.4868 0.7967
19 F :s 0.1056 -0.0000 0.0487 -0.0046 -0.3158 0.6522 0.8546
20 F :s -0.8360 0.0000 1.2969 1.0681 1.6971 -3.6632 -7.1592
21 F :pz -0.4388 0.0000 -0.0914 -0.0071 -0.2836 0.0311 0.0736
22 F :pz 0.0480 -0.0000 0.2287 0.1251 -1.1156 -0.3295 -0.7153
23 F :pz -0.0241 -0.0000 -1.1332 -0.7839 1.3504 0.7329 2.5350
24 F :dxx 0.0092 -0.0011 0.0152 0.0048 -0.0343 0.0502 0.0566
25 F :dyy 0.0092 0.0011 0.0152 0.0048 -0.0343 0.0502 0.0566
26 F :dzz 0.0085 0.0000 0.0024 0.0007 -0.0272 0.0625 0.0639
27 F :dxx 0.0933 -0.0073 0.0043 -0.0281 -0.2261 0.4842 0.6482
28 F :dyy 0.0933 0.0073 0.0043 -0.0281 -0.2261 0.4842 0.6482
29 F :dzz 0.0495 -0.0000 0.0469 0.0124 -0.2248 0.5108 0.7418
30 F :fxxz -0.0056 0.0003 -0.0149 -0.0062 0.0740 0.0175 0.0429
31 F :fyyz -0.0056 -0.0003 -0.0149 -0.0062 0.0740 0.0175 0.0429
32 F :fzzz -0.0026 -0.0000 -0.0161 -0.0078 0.0755 0.0216 0.0415
Orbital 15
8 B :dxx -0.0356
9 B :dyy 0.0356
11 B :dxx 0.0409
12 B :dyy -0.0409
14 B :fxxz -0.4546
15 B :fyyz 0.4546
27 F :dxx -0.1599
28 F :dyy 0.1599
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1248 -0.8024 0.2414 -0.1246 0.1789 -4.6260 0.0123
2 B :px 0.0188 0.2386 1.7844 0.1740 -0.3987 6.9655 -0.2747
3 B :px 0.0044 -0.4194 -1.4306 -0.1002 -0.3682 0.6074 0.0509
4 B :dxz -0.0135 -0.0021 0.0106 0.0457 -0.0252 -0.0117 0.5729
5 B :dxz -0.0294 0.0164 -0.0059 -1.1203 -0.5455 0.0636 -0.3701
6 B :fxxx 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745
7 B :fxyy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745
8 B :fxzz -0.0094 -0.0151 -0.1188 -0.0154 -0.0225 -0.4959 0.4518
9 F :px -0.9334 0.2428 -0.0081 0.2547 -0.2388 -0.0526 -0.2661
10 F :px 0.0039 -0.0521 -0.0443 0.1225 -1.3848 -0.0351 0.1458
11 F :px -0.0385 0.0951 0.0516 0.1371 1.7943 -0.0425 0.1251
13 F :dxz 0.0142 0.0066 -0.0108 -0.0066 0.0397 -0.0149 -0.3734
14 F :fxxx -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131
15 F :fxyy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131
16 F :fxzz -0.0020 0.0037 0.0045 -0.0084 0.0951 0.0022 -0.0069
Orbital 8 9 10 11
1 B :px 0.0000 -0.0853 0.3402 -0.4345
2 B :px 0.0000 -0.0888 -5.5178 0.3748
3 B :px 0.0000 0.1412 0.6222 0.2204
4 B :dxz -0.0000 -1.0537 0.0274 0.1617
5 B :dxz 0.0000 0.7222 -0.0984 0.4016
6 B :fxxx -0.2041 -0.0535 0.8680 -0.0800
7 B :fxyy 0.6124 -0.0535 0.8680 -0.0800
8 B :fxzz -0.0000 0.3738 0.7594 0.5113
9 F :px -0.0000 0.0314 -0.0254 -0.1240
10 F :px 0.0000 -0.0770 0.0253 0.3090
11 F :px -0.0000 -0.3564 0.1383 -0.5763
12 F :dxz -0.0000 -0.0119 -0.0017 0.0023
13 F :dxz 0.0000 -0.0712 -0.0614 1.0702
14 F :fxxx -0.0006 0.0108 -0.0019 -0.0226
15 F :fxyy 0.0019 0.0108 -0.0019 -0.0226
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1248 -0.8024 0.2414 -0.1246 0.1789 -4.6260 0.0123
2 B :py 0.0188 0.2386 1.7844 0.1740 -0.3987 6.9655 -0.2747
3 B :py 0.0044 -0.4194 -1.4306 -0.1002 -0.3682 0.6074 0.0509
4 B :dyz -0.0135 -0.0021 0.0106 0.0457 -0.0252 -0.0117 0.5729
5 B :dyz -0.0294 0.0164 -0.0059 -1.1203 -0.5455 0.0636 -0.3701
6 B :fxxy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745
7 B :fyyy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745
8 B :fyzz -0.0094 -0.0151 -0.1188 -0.0154 -0.0225 -0.4959 0.4518
9 F :py -0.9334 0.2428 -0.0081 0.2547 -0.2388 -0.0526 -0.2661
10 F :py 0.0039 -0.0521 -0.0443 0.1225 -1.3848 -0.0351 0.1458
11 F :py -0.0385 0.0951 0.0516 0.1371 1.7943 -0.0425 0.1251
13 F :dyz 0.0142 0.0066 -0.0108 -0.0066 0.0397 -0.0149 -0.3734
14 F :fxxy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131
15 F :fyyy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131
16 F :fyzz -0.0020 0.0037 0.0045 -0.0084 0.0951 0.0022 -0.0069
Orbital 8 9 10 11
1 B :py 0.0000 -0.0853 0.3402 -0.4345
2 B :py -0.0000 -0.0888 -5.5178 0.3748
3 B :py 0.0000 0.1412 0.6222 0.2204
4 B :dyz 0.0000 -1.0537 0.0274 0.1617
5 B :dyz 0.0000 0.7222 -0.0984 0.4016
6 B :fxxy 0.6124 -0.0535 0.8680 -0.0800
7 B :fyyy -0.2041 -0.0535 0.8680 -0.0800
8 B :fyzz -0.0000 0.3738 0.7594 0.5113
9 F :py -0.0000 0.0314 -0.0254 -0.1240
10 F :py 0.0000 -0.0770 0.0253 0.3090
11 F :py -0.0000 -0.3564 0.1383 -0.5763
12 F :dyz -0.0000 -0.0119 -0.0017 0.0023
13 F :dyz 0.0000 -0.0712 -0.0614 1.0702
14 F :fxxy 0.0019 0.0108 -0.0019 -0.0226
15 F :fyyy -0.0006 0.0108 -0.0019 -0.0226
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0467 -0.0713 1.1927 0.0861 0.0045 -0.0102
2 B :dxy 1.0234 0.0819 -0.6113 -0.1433 0.0198 0.0429
3 B :fxyz 0.0095 -0.9092 -0.0265 -0.4310 0.0688 0.0565
4 F :dxy 0.0021 0.0069 -0.0000 -0.0080 -0.0275 1.1608
5 F :dxy 0.0147 -0.3197 -0.0596 0.9634 0.0056 -0.5883
6 F :fxyz -0.0006 0.0112 -0.0031 0.0026 1.0015 0.0276
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:27:37 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2798
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7911
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.4187802806331717
Iter. 1: Coupled cluster CC2 energy : -124.4182116859694673
Iter. 2: Coupled cluster CC2 energy : -124.4248041720045279
Iter. 3: Coupled cluster CC2 energy : -124.4284516889795640
Iter. 4: Coupled cluster CC2 energy : -124.4289595301936657
Iter. 5: Coupled cluster CC2 energy : -124.4290307556529314
Iter. 6: Coupled cluster CC2 energy : -124.4290987148845034
Iter. 7: Coupled cluster CC2 energy : -124.4291155498698487
Iter. 8: Coupled cluster CC2 energy : -124.4291096997960011
Iter. 9: Coupled cluster CC2 energy : -124.4291093699286677
Iter. 10: Coupled cluster CC2 energy : -124.4291094743327903
Iter. 11: Coupled cluster CC2 energy : -124.4291093203023593
Iter. 12: Coupled cluster CC2 energy : -124.4291092682965285
Iter. 13: Coupled cluster CC2 energy : -124.4291092164014572
Iter. 14: Coupled cluster CC2 energy : -124.4291091890308536
Iter. 15: Coupled cluster CC2 energy : -124.4291091752095610
Iter. 16: Coupled cluster CC2 energy : -124.4291091690963356
CC2 energy converged to within 0.10D-07 is -124.429109169096
Final 2-norm of the CC vector function: 4.31718060D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0829740226
Total MP2 energy: -124.4187802806
Total CC2 energy: -124.4291091691
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2615188892 7.1162909714
2 0.2671401459 7.2692531467
3 0.3601031653 9.7989055858
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.167590279923317
@@ 1 2 -124.161969023244779
@@ 1 3 -124.069006003812788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5128 %
Double Excitation Contribution : 8.4872 %
||T1||/||T2|| : 3.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.656195 |
| 3 3 | 1 1 | 97 | | -0.656197 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 82 30 | 3351 | -0.060447 |
| 3 1 3 1 | 1 3 1 2 | 97 30 | 4686 | 0.060447 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.100807 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.100809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.191325
Printed all double excitations greater than 0.058266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3443 %
Double Excitation Contribution : 10.6557 %
||T1||/||T2|| : 2.8956
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 | | 0.204321 |
| 2 2 | 1 1 | 82 | | 0.624913 |
| 3 3 | 1 1 | 97 | | 0.624794 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.097763 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.164611 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.097746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.189044
Printed all double excitations greater than 0.065286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3630 %
Double Excitation Contribution : 4.6370 %
||T1||/||T2|| : 4.5349
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 | | 0.896900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.049956 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.048473 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.056509 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.056506 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.054707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9048
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043067
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2516592144 6.8479955720
2 0.2584673860 7.0332553454
3 0.2695797217 7.3356373825
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.177449954732083
@@ 1 2 -124.170641783126669
@@ 1 3 -124.159529447392600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8553 %
Double Excitation Contribution (+/-): 1.6265 % / 1.5183 %
||T1||/||T2|| : 5.5497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.671625 |
| 3 3 | 1 1 | 97 | | 0.671752 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.077226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6116 %
Double Excitation Contribution (+/-): 1.0071 % / 2.3814 %
||T1||/||T2|| : 5.3397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.673908 |
| 3 3 | 1 1 | 97 | | -0.673812 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.086458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196582
Printed all double excitations greater than 0.036815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2357 %
Double Excitation Contribution (+/-): 0.2340 % / 0.5304 %
||T1||/||T2|| : 11.3944
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 | | 0.878987 |
| 1 1 | 3 3 | 57 | | 0.444157 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.018657 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.017572 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.018656 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.017572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017485
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2109817502 5.7411054655
2 0.3853397963 10.4856292479
3 0.4010244207 10.9124295904
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.218127418912914
@@ 2 2 -124.043769372817792
@@ 2 3 -124.028084748353081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5182 %
Double Excitation Contribution : 4.4818 %
||T1||/||T2|| : 4.6166
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 | | -0.211903 |
| 2 1 | 1 3 | 31 | | 0.921740 |
| 2 1 | 2 3 | 32 | | -0.212986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.048975 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.052414 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066932 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.048845 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.058374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1959 %
Double Excitation Contribution : 7.8041 %
||T1||/||T2|| : 3.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.794543 |
| 1 2 | 3 1 | 48 | | 0.238599 |
| 2 1 | 1 2 | 16 | | -0.449079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | -0.058654 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.106000 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.087972 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.062869 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.058933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192037
Printed all double excitations greater than 0.055872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2375 %
Double Excitation Contribution : 7.7625 %
||T1||/||T2|| : 3.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.499765 |
| 2 1 | 1 2 | 16 | | 0.743567 |
| 2 1 | 1 3 | 31 | | 0.242691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.071569 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.067843 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.056175 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.061386 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.059819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192081
Printed all double excitations greater than 0.055722
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1103933219 3.0039550955
2 0.3450398128 9.3890109134
3 0.3729235116 10.1477649563
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.318715847231886
@@ 2 2 -124.084069356312185
@@ 2 3 -124.056185657452801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5391 %
Double Excitation Contribution (+/-): 0.1108 % / 0.3502 %
||T1||/||T2|| : 14.6952
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 | | 0.936949 |
| 2 1 | 2 3 | 32 | | -0.323509 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.013958 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.016295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.013578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2769 %
Double Excitation Contribution (+/-): 0.7603 % / 1.9628 %
||T1||/||T2|| : 5.9769
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 | | 0.910424 |
| 2 1 | 2 2 | 17 | | -0.262963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.034291 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045784 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042813 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4905 %
Double Excitation Contribution (+/-): 0.6787 % / 1.8308 %
||T1||/||T2|| : 6.2329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.907620 |
| 1 2 | 3 1 | 48 | | -0.299164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 11 3 3 | 33 65 | (-) 5025 | -0.033354 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.055454 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | 0.043037 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.049169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.031683
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2109817502 5.7411054655
2 0.3853397963 10.4856292479
3 0.4010244207 10.9124295904
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.218127418912900
@@ 3 2 -124.043769372817792
@@ 3 3 -124.028084748353066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5182 %
Double Excitation Contribution : 4.4818 %
||T1||/||T2|| : 4.6166
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 | | -0.211903 |
| 3 1 | 1 3 | 31 | | 0.921740 |
| 3 1 | 2 3 | 32 | | -0.212986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.048975 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.052414 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.058374 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066932 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.048845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1959 %
Double Excitation Contribution : 7.8041 %
||T1||/||T2|| : 3.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.794543 |
| 1 3 | 3 1 | 54 | | 0.238599 |
| 3 1 | 1 2 | 16 | | -0.449079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.062869 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.058933 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.087972 |
| 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | -0.058654 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.106000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192037
Printed all double excitations greater than 0.055872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2375 %
Double Excitation Contribution : 7.7625 %
||T1||/||T2|| : 3.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.499765 |
| 3 1 | 1 2 | 16 | | 0.743567 |
| 3 1 | 1 3 | 31 | | 0.242691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.061386 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.071569 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.056175 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.059819 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.067843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192081
Printed all double excitations greater than 0.055722
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1103933219 3.0039550955
2 0.3450398128 9.3890109134
3 0.3729235116 10.1477649563
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.318715847231871
@@ 3 2 -124.084069356312170
@@ 3 3 -124.056185657452815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5391 %
Double Excitation Contribution (+/-): 0.1108 % / 0.3502 %
||T1||/||T2|| : 14.6952
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 | | 0.936949 |
| 3 1 | 2 3 | 32 | | -0.323509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.016295 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.013958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.013578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2769 %
Double Excitation Contribution (+/-): 0.7603 % / 1.9628 %
||T1||/||T2|| : 5.9769
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 | | 0.910424 |
| 3 1 | 2 2 | 17 | | -0.262963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.034291 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045017 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045784 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4905 %
Double Excitation Contribution (+/-): 0.6787 % / 1.8308 %
||T1||/||T2|| : 6.2329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.907620 |
| 1 3 | 3 1 | 54 | | -0.299164 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.049169 |
| 1 1 3 1 | 24 19 1 3 | 75 73 | (-) 5691 | -0.033354 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.055454 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | -0.043037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.031683
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2615196415 7.1163114429
2 0.2630776636 7.1587073808
3 0.5469850411 14.8842201103
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.167589527613060
@@ 4 2 -124.166031505513772
@@ 4 3 -123.882124128004534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6250 %
Double Excitation Contribution : 10.3750 %
||T1||/||T2|| : 2.9391
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 | | 0.649345 |
| 3 2 | 1 1 | 19 | | 0.649439 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.103617 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.095907 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.103604 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.095920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.189341
Printed all double excitations greater than 0.064421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2961 %
Double Excitation Contribution : 9.7039 %
||T1||/||T2|| : 3.0504
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 | | -0.651839 |
| 3 2 | 1 1 | 19 | | 0.651940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.092223 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.092207 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.092207 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.092222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190049
Printed all double excitations greater than 0.062302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7829 %
Double Excitation Contribution : 10.2171 %
||T1||/||T2|| : 2.9644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.648073 |
| 3 2 | 2 1 | 20 | | 0.648178 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.091298 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.100184 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.100169 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.091311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.189508
Printed all double excitations greater than 0.063928
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2584682767 7.0332795825
2 0.2626230951 7.1463379421
3 0.5478996281 14.9091072888
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.170640892429788
@@ 4 2 -124.166486074035518
@@ 4 3 -123.881209540993837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6116 %
Double Excitation Contribution (+/-): 1.0071 % / 2.3813 %
||T1||/||T2|| : 5.3397
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 | | 0.673884 |
| 3 2 | 1 1 | 19 | | 0.673838 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.045229 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.041230 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.045231 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.041228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196582
Printed all double excitations greater than 0.036815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3592 %
Double Excitation Contribution (+/-): 1.0320 % / 2.6088 %
||T1||/||T2|| : 5.1446
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 | | -0.673612 |
| 3 2 | 1 1 | 19 | | 0.673630 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051613 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.043611 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.051612 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0678 %
Double Excitation Contribution (+/-): 1.2824 % / 2.6498 %
||T1||/||T2|| : 4.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.671493 |
| 3 2 | 2 1 | 20 | | 0.671334 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.039719 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.046547 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.039709 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.051129 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.051143 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.046533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039659
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4291091690963356
Iter. 1: Coupled cluster CCSD energy : -124.4168076691469906
Iter. 2: Coupled cluster CCSD energy : -124.4255642821283061
Iter. 3: Coupled cluster CCSD energy : -124.4313219126425878
Iter. 4: Coupled cluster CCSD energy : -124.4306444189908518
Iter. 5: Coupled cluster CCSD energy : -124.4307610472559702
Iter. 6: Coupled cluster CCSD energy : -124.4306424335425589
Iter. 7: Coupled cluster CCSD energy : -124.4306040484850939
Iter. 8: Coupled cluster CCSD energy : -124.4306013321024409
Iter. 9: Coupled cluster CCSD energy : -124.4306029924171071
Iter. 10: Coupled cluster CCSD energy : -124.4306018707009969
Iter. 11: Coupled cluster CCSD energy : -124.4306022665865470
Iter. 12: Coupled cluster CCSD energy : -124.4306020974566280
Iter. 13: Coupled cluster CCSD energy : -124.4306020996852453
CCSD energy converged to within 0.10D-07 is -124.430602099685
Final 2-norm of the CC vector function: 2.10820630D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0829740226
Total RSTAR energy: -124.4291091691
Total CCSD energy: -124.4306020997
+--------------------------------------------+
! 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 0.2891357326 7.8677835073
2 0.3115475568 8.4776402687
3 0.3727278948 10.1424419515
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.141466367132679
@@ 1 2 -124.119054542849128
@@ 1 3 -124.057874204873357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9081 %
Double Excitation Contribution : 8.0919 %
||T1||/||T2|| : 3.3702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.657893 |
| 3 3 | 1 1 | 97 | | -0.657893 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.063384 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.058016 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.063384 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.058016 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.062444 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.062444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191737
Printed all double excitations greater than 0.056893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8564 %
Double Excitation Contribution : 7.1436 %
||T1||/||T2|| : 3.6053
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 | | 0.434610 |
| 2 2 | 1 1 | 82 | | 0.568522 |
| 3 3 | 1 1 | 97 | | 0.568522 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.054743 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.054743 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.079607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.192724
Printed all double excitations greater than 0.053455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7422 %
Double Excitation Contribution : 9.2578 %
||T1||/||T2|| : 3.1308
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 | | 0.753250 |
| 1 1 | 2 3 | 56 | | -0.234866 |
| 2 2 | 1 1 | 82 | | -0.339906 |
| 3 3 | 1 1 | 97 | | -0.339906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079140 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.091934 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089633 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.091934 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.190517
Printed all double excitations greater than 0.060853
--------------------------
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 0.2746195261 7.4727774359
2 0.2749879279 7.4828021600
3 0.2843875691 7.7385794074
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.155982573599815
@@ 1 2 -124.155614171754891
@@ 1 3 -124.146214530583862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9263 %
Double Excitation Contribution (+/-): 0.1974 % / 0.8763 %
||T1||/||T2|| : 9.5988
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 | | 0.866541 |
| 1 1 | 3 3 | 57 | | 0.447376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 1 | 57 1 | (-) 1597 | 0.004423 |
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.005866 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.010864 |
| 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | 0.008913 |
| 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.017955 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.005552 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | (+) 1624 | -0.011473 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | (-) 1624 | -0.017054 |
| 1 1 1 1 | 6 1 3 2 | 60 28 | (-) 1798 | -0.004729 |
| 1 1 1 1 | 7 1 3 2 | 61 28 | (-) 1858 | -0.006371 |
| 1 1 1 1 | 14 1 3 2 | 68 28 | (-) 2306 | 0.004514 |
| 1 1 1 1 | 3 2 2 2 | 30 29 | (-) 464 | 0.004229 |
| 1 1 1 1 | 3 2 3 2 | 57 29 | (-) 1625 | -0.004559 |
| 1 1 1 1 | 1 3 3 2 | 55 30 | (-) 1515 | -0.004971 |
| 1 1 1 1 | 2 3 3 2 | 56 30 | (-) 1570 | -0.006184 |
| 1 1 1 1 | 5 3 3 2 | 59 30 | (+) 1741 | 0.004467 |
| 1 1 1 1 | 6 3 3 2 | 60 30 | (-) 1800 | -0.004784 |
| 1 1 1 1 | 7 3 3 2 | 61 30 | (+) 1860 | -0.004166 |
| 1 1 1 1 | 8 3 3 2 | 62 30 | (-) 1921 | -0.004692 |
| 1 1 1 1 | 14 3 3 2 | 68 30 | (-) 2308 | 0.005256 |
| 1 1 1 1 | 3 5 3 2 | 57 32 | (-) 1628 | 0.008069 |
| 1 1 1 1 | 7 7 3 2 | 61 34 | (-) 1864 | -0.004370 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.017859 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.015223 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.013011 |
| 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | -0.008424 |
| 1 1 1 1 | 7 1 3 3 | 61 55 | (-) 1885 | 0.007087 |
| 1 1 1 1 | 8 1 3 3 | 62 55 | (-) 1946 | 0.005413 |
| 1 1 1 1 | 11 1 3 3 | 65 55 | (-) 2135 | -0.009189 |
| 1 1 1 1 | 5 3 3 3 | 59 57 | (-) 1768 | 0.010329 |
| 1 1 1 1 | 6 3 3 3 | 60 57 | (-) 1827 | 0.005871 |
| 1 1 1 1 | 7 3 3 3 | 61 57 | (-) 1887 | 0.004740 |
| 1 1 1 1 | 11 3 3 3 | 65 57 | (-) 2137 | -0.008058 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.015014 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.016443 |
| 2 1 2 1 | 2 1 1 2 | 83 28 | (-) 3431 | -0.004364 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (+) 3514 | 0.006729 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | 0.007152 |
| 2 1 2 1 | 4 1 1 2 | 85 28 | (+) 3598 | -0.006635 |
| 2 1 2 1 | 4 1 1 2 | 85 28 | (-) 3598 | -0.008471 |
| 2 1 2 1 | 1 3 1 2 | 82 30 | (+) 3351 | 0.010010 |
| 2 1 2 1 | 1 3 1 2 | 82 30 | (-) 3351 | 0.006300 |
| 2 1 2 1 | 4 3 1 2 | 85 30 | (-) 3600 | -0.004302 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.014256 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.006236 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | (-) 3378 | 0.007832 |
| 2 1 2 1 | 2 3 1 3 | 83 57 | (+) 3460 | 0.004483 |
| 2 1 2 1 | 4 3 1 3 | 85 57 | (-) 3627 | -0.005638 |
| 2 1 2 1 | 1 5 1 3 | 82 59 | (-) 3380 | 0.006285 |
| 2 1 2 1 | 4 7 1 3 | 85 61 | (-) 3631 | -0.004439 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.015014 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.016443 |
| 3 1 3 1 | 2 1 1 2 | 98 28 | (-) 4781 | -0.004364 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (+) 4879 | 0.006729 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | 0.007152 |
| 3 1 3 1 | 4 1 1 2 | 100 28 | (+) 4978 | -0.006635 |
| 3 1 3 1 | 4 1 1 2 | 100 28 | (-) 4978 | -0.008471 |
| 3 1 3 1 | 1 3 1 2 | 97 30 | (+) 4686 | 0.010010 |
| 3 1 3 1 | 1 3 1 2 | 97 30 | (-) 4686 | 0.006300 |
| 3 1 3 1 | 4 3 1 2 | 100 30 | (-) 4980 | -0.004302 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.014256 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.006236 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | (-) 4713 | 0.007832 |
| 3 1 3 1 | 2 3 1 3 | 98 57 | (+) 4810 | 0.004483 |
| 3 1 3 1 | 4 3 1 3 | 100 57 | (-) 5007 | -0.005638 |
| 3 1 3 1 | 1 5 1 3 | 97 59 | (-) 4715 | 0.006285 |
| 3 1 3 1 | 4 7 1 3 | 100 61 | (-) 5011 | -0.004439 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.006724 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.013272 |
| 2 2 1 1 | 2 1 3 2 | 32 16 | (-) 6728 | -0.006274 |
| 2 2 1 1 | 3 1 3 2 | 33 16 | (-) 6760 | 0.011753 |
| 2 2 1 1 | 8 1 3 2 | 38 16 | (-) 6935 | 0.004502 |
| 2 2 1 1 | 1 2 3 2 | 31 17 | (-) 6698 | -0.008597 |
| 2 2 1 1 | 2 2 3 2 | 32 17 | (-) 6729 | 0.004637 |
| 2 2 1 1 | 3 2 3 2 | 33 17 | (-) 6761 | -0.007104 |
| 2 2 1 1 | 1 3 3 2 | 31 18 | (-) 6699 | 0.007213 |
| 2 2 1 1 | 3 1 3 3 | 33 31 | (-) 6775 | 0.015191 |
| 2 2 1 1 | 8 1 3 3 | 38 31 | (-) 6950 | 0.005031 |
| 2 2 1 1 | 3 2 3 3 | 33 32 | (-) 6776 | -0.007285 |
| 1 2 2 1 | 1 1 1 2 | 46 16 | (-) 7267 | -0.006450 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.013417 |
| 1 2 2 1 | 3 1 1 3 | 48 31 | (-) 7375 | -0.005883 |
| 1 2 2 1 | 4 1 1 3 | 49 31 | (-) 7423 | -0.005434 |
| 1 2 2 1 | 1 2 1 3 | 46 32 | (-) 7283 | 0.006246 |
| 4 2 3 1 | 1 1 1 3 | 73 31 | (-) 8875 | 0.005434 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.013272 |
| 3 3 1 1 | 2 1 3 2 | 32 16 | (-) 9809 | -0.006274 |
| 3 3 1 1 | 3 1 3 2 | 33 16 | (-) 9841 | 0.011753 |
| 3 3 1 1 | 8 1 3 2 | 38 16 | (-) 10016 | 0.004502 |
| 3 3 1 1 | 1 2 3 2 | 31 17 | (-) 9779 | -0.008597 |
| 3 3 1 1 | 2 2 3 2 | 32 17 | (-) 9810 | 0.004637 |
| 3 3 1 1 | 3 2 3 2 | 33 17 | (-) 9842 | -0.007104 |
| 3 3 1 1 | 1 3 3 2 | 31 18 | (-) 9780 | 0.007213 |
| 3 3 1 1 | 3 1 3 3 | 33 31 | (-) 9856 | 0.015191 |
| 3 3 1 1 | 8 1 3 3 | 38 31 | (-) 10031 | 0.005031 |
| 3 3 1 1 | 3 2 3 3 | 33 32 | (-) 9857 | -0.007285 |
| 4 3 2 1 | 1 1 1 3 | 46 31 | (-) 10363 | 0.005434 |
| 1 3 3 1 | 1 1 1 2 | 52 16 | (-) 10639 | -0.006450 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.013417 |
| 1 3 3 1 | 3 1 1 3 | 54 31 | (-) 10759 | -0.005883 |
| 1 3 3 1 | 4 1 1 3 | 55 31 | (-) 10813 | 0.005434 |
| 1 3 3 1 | 1 2 1 3 | 52 32 | (-) 10655 | 0.006246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.004145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9581 %
Double Excitation Contribution (+/-): 0.2190 % / 0.8230 %
||T1||/||T2|| : 9.7455
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 | | 0.861944 |
| 1 1 | 3 3 | 57 | | 0.442560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 1 | 57 1 | (-) 1597 | 0.004163 |
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.005713 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.010700 |
| 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | 0.008627 |
| 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.017262 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.005304 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | (+) 1624 | -0.011421 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | (-) 1624 | -0.016447 |
| 1 1 1 1 | 6 1 3 2 | 60 28 | (-) 1798 | -0.004662 |
| 1 1 1 1 | 7 1 3 2 | 61 28 | (-) 1858 | -0.006270 |
| 1 1 1 1 | 14 1 3 2 | 68 28 | (-) 2306 | 0.004423 |
| 1 1 1 1 | 3 2 3 2 | 57 29 | (-) 1625 | -0.004318 |
| 1 1 1 1 | 1 3 3 2 | 55 30 | (-) 1515 | -0.004551 |
| 1 1 1 1 | 2 3 3 2 | 56 30 | (-) 1570 | -0.005661 |
| 1 1 1 1 | 5 3 3 2 | 59 30 | (+) 1741 | 0.004669 |
| 1 1 1 1 | 6 3 3 2 | 60 30 | (-) 1800 | -0.004517 |
| 1 1 1 1 | 8 3 3 2 | 62 30 | (-) 1921 | -0.004709 |
| 1 1 1 1 | 14 3 3 2 | 68 30 | (-) 2308 | 0.005167 |
| 1 1 1 1 | 3 5 3 2 | 57 32 | (-) 1628 | 0.007886 |
| 1 1 1 1 | 7 7 3 2 | 61 34 | (-) 1864 | -0.004391 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.017957 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.015282 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.013000 |
| 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | -0.008464 |
| 1 1 1 1 | 7 1 3 3 | 61 55 | (-) 1885 | 0.007047 |
| 1 1 1 1 | 8 1 3 3 | 62 55 | (-) 1946 | 0.005403 |
| 1 1 1 1 | 11 1 3 3 | 65 55 | (-) 2135 | -0.009156 |
| 1 1 1 1 | 5 3 3 3 | 59 57 | (-) 1768 | 0.010312 |
| 1 1 1 1 | 6 3 3 3 | 60 57 | (-) 1827 | 0.005833 |
| 1 1 1 1 | 7 3 3 3 | 61 57 | (-) 1887 | 0.004721 |
| 1 1 1 1 | 11 3 3 3 | 65 57 | (-) 2137 | -0.008011 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.011902 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.020036 |
| 2 1 2 1 | 2 1 1 2 | 83 28 | (-) 3431 | -0.006021 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (+) 3514 | 0.005978 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | 0.008434 |
| 2 1 2 1 | 4 1 1 2 | 85 28 | (+) 3598 | -0.006239 |
| 2 1 2 1 | 4 1 1 2 | 85 28 | (-) 3598 | -0.008129 |
| 2 1 2 1 | 1 3 1 2 | 82 30 | (-) 3351 | 0.013228 |
| 2 1 2 1 | 3 3 1 2 | 84 30 | (-) 3516 | 0.005044 |
| 2 1 2 1 | 1 7 1 2 | 82 34 | (-) 3355 | 0.004274 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.013759 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.004849 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | (+) 3378 | 0.007562 |
| 2 1 2 1 | 2 3 1 3 | 83 57 | (-) 3460 | 0.005424 |
| 2 1 2 1 | 4 3 1 3 | 85 57 | (-) 3627 | -0.005341 |
| 2 1 2 1 | 1 5 1 3 | 82 59 | (+) 3380 | 0.005421 |
| 2 1 2 1 | 1 7 1 3 | 82 61 | (+) 3382 | 0.004463 |
| 2 1 2 1 | 4 7 1 3 | 85 61 | (-) 3631 | -0.004598 |
| 2 1 2 1 | 1 8 1 3 | 82 62 | (+) 3383 | 0.004459 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.011902 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.020036 |
| 3 1 3 1 | 2 1 1 2 | 98 28 | (-) 4781 | -0.006021 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (+) 4879 | 0.005978 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | 0.008434 |
| 3 1 3 1 | 4 1 1 2 | 100 28 | (+) 4978 | -0.006239 |
| 3 1 3 1 | 4 1 1 2 | 100 28 | (-) 4978 | -0.008129 |
| 3 1 3 1 | 1 3 1 2 | 97 30 | (-) 4686 | 0.013228 |
| 3 1 3 1 | 3 3 1 2 | 99 30 | (-) 4881 | 0.005044 |
| 3 1 3 1 | 1 7 1 2 | 97 34 | (-) 4690 | 0.004274 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.013759 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.004849 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | (+) 4713 | 0.007562 |
| 3 1 3 1 | 2 3 1 3 | 98 57 | (-) 4810 | 0.005424 |
| 3 1 3 1 | 4 3 1 3 | 100 57 | (-) 5007 | -0.005341 |
| 3 1 3 1 | 1 5 1 3 | 97 59 | (+) 4715 | 0.005421 |
| 3 1 3 1 | 1 7 1 3 | 97 61 | (+) 4717 | 0.004463 |
| 3 1 3 1 | 4 7 1 3 | 100 61 | (-) 5011 | -0.004598 |
| 3 1 3 1 | 1 8 1 3 | 97 62 | (+) 4718 | 0.004459 |
| 2 2 2 2 | 4 1 1 1 | 85 82 | (-) 3652 | 0.004428 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.007972 |
| 3 3 3 3 | 4 1 1 1 | 100 97 | (-) 5047 | 0.004428 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.014201 |
| 2 2 1 1 | 2 1 3 2 | 32 16 | (-) 6728 | -0.007039 |
| 2 2 1 1 | 3 1 3 2 | 33 16 | (-) 6760 | 0.011882 |
| 2 2 1 1 | 8 1 3 2 | 38 16 | (-) 6935 | 0.004401 |
| 2 2 1 1 | 1 2 3 2 | 31 17 | (-) 6698 | -0.008282 |
| 2 2 1 1 | 2 2 3 2 | 32 17 | (-) 6729 | 0.004575 |
| 2 2 1 1 | 3 2 3 2 | 33 17 | (-) 6761 | -0.007061 |
| 2 2 1 1 | 1 3 3 2 | 31 18 | (-) 6699 | 0.006546 |
| 2 2 1 1 | 3 1 3 3 | 33 31 | (-) 6775 | 0.014492 |
| 2 2 1 1 | 8 1 3 3 | 38 31 | (-) 6950 | 0.004938 |
| 2 2 1 1 | 3 2 3 3 | 33 32 | (-) 6776 | -0.007166 |
| 1 2 2 1 | 1 1 1 2 | 46 16 | (-) 7267 | -0.005294 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.009317 |
| 1 2 2 1 | 1 2 1 3 | 46 32 | (-) 7283 | 0.004948 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.014201 |
| 3 3 1 1 | 2 1 3 2 | 32 16 | (-) 9809 | -0.007039 |
| 3 3 1 1 | 3 1 3 2 | 33 16 | (-) 9841 | 0.011882 |
| 3 3 1 1 | 8 1 3 2 | 38 16 | (-) 10016 | 0.004401 |
| 3 3 1 1 | 1 2 3 2 | 31 17 | (-) 9779 | -0.008282 |
| 3 3 1 1 | 2 2 3 2 | 32 17 | (-) 9810 | 0.004575 |
| 3 3 1 1 | 3 2 3 2 | 33 17 | (-) 9842 | -0.007061 |
| 3 3 1 1 | 1 3 3 2 | 31 18 | (-) 9780 | 0.006546 |
| 3 3 1 1 | 3 1 3 3 | 33 31 | (-) 9856 | 0.014492 |
| 3 3 1 1 | 8 1 3 3 | 38 31 | (-) 10031 | 0.004938 |
| 3 3 1 1 | 3 2 3 3 | 33 32 | (-) 9857 | -0.007166 |
| 1 3 3 1 | 1 1 1 2 | 52 16 | (-) 10639 | -0.005294 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.009317 |
| 1 3 3 1 | 1 2 1 3 | 52 32 | (-) 10655 | 0.004948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.004083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3671 %
Double Excitation Contribution (+/-): 0.7501 % / 1.8827 %
||T1||/||T2|| : 6.0812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.676309 |
| 3 3 | 1 1 | 97 | | -0.676308 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.033721 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.033490 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.033721 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.033490 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.049916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.032452
*******************************************************************************
--------------------------
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 0.2147850188 5.8445976696
2 0.3906168639 10.6292255634
3 0.4081121946 11.1052977287
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.215817080866771
@@ 2 2 -124.039985235750507
@@ 2 3 -124.022489905060240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7689 %
Double Excitation Contribution : 6.2311 %
||T1||/||T2|| : 3.8792
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 | | 0.916619 |
| 2 1 | 2 3 | 32 | | -0.220284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.064524 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065959 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079873 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066119 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062445 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193669
Printed all double excitations greater than 0.049924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3333 %
Double Excitation Contribution : 9.6667 %
||T1||/||T2|| : 3.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.773631 |
| 1 2 | 3 1 | 48 | | 0.288527 |
| 2 1 | 1 2 | 16 | | -0.440366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.098324 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065249 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.071035 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.080936 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.095427 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.079584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190088
Printed all double excitations greater than 0.062183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5279 %
Double Excitation Contribution : 10.4721 %
||T1||/||T2|| : 2.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.492956 |
| 1 2 | 3 1 | 48 | | 0.193685 |
| 2 1 | 1 2 | 16 | | 0.733317 |
| 2 1 | 1 3 | 31 | | 0.200386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.077877 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071587 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.106946 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103217 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.075809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.189238
Printed all double excitations greater than 0.064721
*******************************************************************************
--------------------------
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 0.1187491927 3.2313299067
2 0.3537019292 9.6247190925
3 0.3772340281 10.2650600754
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.311852907001636
@@ 2 2 -124.076900170438805
@@ 2 3 -124.053368071598072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3786 %
Double Excitation Contribution (+/-): 0.0901 % / 0.5313 %
||T1||/||T2|| : 12.6463
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 | | 0.935901 |
| 2 1 | 2 3 | 32 | | -0.323514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.019278 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.015820 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1352 %
Double Excitation Contribution (+/-): 0.5008 % / 2.3640 %
||T1||/||T2|| : 5.8229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.256076 |
| 2 1 | 1 2 | 16 | | 0.889258 |
| 2 1 | 2 2 | 17 | | -0.258887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.047576 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.049442 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.047716 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.039611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6724 %
Double Excitation Contribution (+/-): 0.3772 % / 1.9504 %
||T1||/||T2|| : 6.4778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.873183 |
| 1 2 | 3 1 | 48 | | -0.345383 |
| 2 1 | 1 2 | 16 | | 0.251002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.038283 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.031216 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.041649 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.040656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030513
*******************************************************************************
--------------------------
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 0.2147850188 5.8445976696
2 0.3906168639 10.6292255634
3 0.4081121946 11.1052977287
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.215817080866771
@@ 3 2 -124.039985235750507
@@ 3 3 -124.022489905060240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7689 %
Double Excitation Contribution : 6.2311 %
||T1||/||T2|| : 3.8792
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 | | 0.916619 |
| 3 1 | 2 3 | 32 | | -0.220284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.064524 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065959 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079873 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066119 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062445 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193669
Printed all double excitations greater than 0.049924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3333 %
Double Excitation Contribution : 9.6667 %
||T1||/||T2|| : 3.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.773631 |
| 1 3 | 3 1 | 54 | | 0.288527 |
| 3 1 | 1 2 | 16 | | -0.440366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.098324 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065249 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.095427 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.079584 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.080936 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.071035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190088
Printed all double excitations greater than 0.062183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5279 %
Double Excitation Contribution : 10.4721 %
||T1||/||T2|| : 2.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.492956 |
| 1 3 | 3 1 | 54 | | 0.193685 |
| 3 1 | 1 2 | 16 | | 0.733317 |
| 3 1 | 1 3 | 31 | | 0.200386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.077877 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071587 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.106946 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103217 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.075809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.189238
Printed all double excitations greater than 0.064721
*******************************************************************************
--------------------------
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 0.1187491927 3.2313299067
2 0.3537019292 9.6247190925
3 0.3772340281 10.2650600754
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.311852907001636
@@ 3 2 -124.076900170438790
@@ 3 3 -124.053368071598072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3786 %
Double Excitation Contribution (+/-): 0.0901 % / 0.5313 %
||T1||/||T2|| : 12.6463
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 | | 0.935901 |
| 3 1 | 2 3 | 32 | | -0.323514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.019278 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.015820 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1352 %
Double Excitation Contribution (+/-): 0.5008 % / 2.3640 %
||T1||/||T2|| : 5.8229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.256076 |
| 3 1 | 1 2 | 16 | | 0.889258 |
| 3 1 | 2 2 | 17 | | -0.258887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.047576 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.049442 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.047716 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.039611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6724 %
Double Excitation Contribution (+/-): 0.3772 % / 1.9504 %
||T1||/||T2|| : 6.4778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.873183 |
| 1 3 | 3 1 | 54 | | -0.345383 |
| 3 1 | 1 2 | 16 | | 0.251002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.041649 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.040656 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.031216 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.038283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030513
*******************************************************************************
--------------------------
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 0.2891339869 7.8677360064
2 0.2919026963 7.9430764207
3 0.4174061684 11.3581996204
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.141468112757522
@@ 4 2 -124.138699403394099
@@ 4 3 -124.013195931268157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7403 %
Double Excitation Contribution : 9.2597 %
||T1||/||T2|| : 3.1304
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 | | 0.653699 |
| 3 2 | 1 1 | 19 | | 0.653699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.096818 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.065561 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.065561 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.062990 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.062990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.190515
Printed all double excitations greater than 0.060859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5366 %
Double Excitation Contribution : 7.4634 %
||T1||/||T2|| : 3.5212
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 | | -0.660369 |
| 3 2 | 1 1 | 19 | | 0.660369 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.056031 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.056031 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.056031 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.056031 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.064193 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.058431 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.064193 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.058431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.054639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2713 %
Double Excitation Contribution : 90.7287 %
||T1||/||T2|| : 0.3197
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 | | 0.089907 |
| 3 2 | 1 1 | 19 | | 0.089907 |
| 4 1 | 1 3 | 13 | | -0.268908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.845732 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.264352 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.264352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.060898
Printed all double excitations greater than 0.190503
*******************************************************************************
--------------------------
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 0.2843884074 7.7386022174
2 0.2884383821 7.8488076350
3 0.3955726782 10.7640801304
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.146213692328772
@@ 4 2 -124.142163717630453
@@ 4 3 -124.035029421451142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3670 %
Double Excitation Contribution (+/-): 0.7505 % / 1.8825 %
||T1||/||T2|| : 6.0811
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 | | 0.676306 |
| 3 2 | 1 1 | 19 | | 0.676306 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.033741 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.033487 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.033741 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.033487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7109 %
Double Excitation Contribution (+/-): 0.7651 % / 2.5241 %
||T1||/||T2|| : 5.4225
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 | | -0.675022 |
| 3 2 | 1 1 | 19 | | 0.675022 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.057205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196683
Printed all double excitations greater than 0.036272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1296 %
Double Excitation Contribution (+/-): 2.9889 % / 87.8814 %
||T1||/||T2|| : 0.3170
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 | | -0.208335 |
| 3 2 | 1 1 | 19 | | 0.208335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.828921 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.276267 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.276267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.060431
Printed all double excitations greater than 0.190652
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4306020996852453
Iter. 1: Coupled cluster CC3 energy : -124.4463163167850013
Iter. 2: Coupled cluster CC3 energy : -124.4453480250949866
Iter. 3: Coupled cluster CC3 energy : -124.4463665782980399
Iter. 4: Coupled cluster CC3 energy : -124.4468313806291206
Iter. 5: Coupled cluster CC3 energy : -124.4468101636335291
Iter. 6: Coupled cluster CC3 energy : -124.4467754075493389
Iter. 7: Coupled cluster CC3 energy : -124.4467853600894784
Iter. 8: Coupled cluster CC3 energy : -124.4467839609376938
Iter. 9: Coupled cluster CC3 energy : -124.4467840130900100
Iter. 10: Coupled cluster CC3 energy : -124.4467841635972292
Iter. 11: Coupled cluster CC3 energy : -124.4467841553710628
CC3 energy converged to within 0.10D-07 is -124.446784155371
Final 2-norm of the CC vector function: 1.54777990D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0829740226
Total RSTAR energy: -124.4306020997
Total CC3 energy: -124.4467841554
+--------------------------------------------+
! 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= 0.372728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2711521032 7.3784240592
2 0.2844243686 7.7395807715
3 0.3627605325 9.8712162271
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.175632052183090
@@ 1 2 -124.162359786812601
@@ 1 3 -124.084023622834394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4678 %
Double Excitation Contribution : 14.5322 %
||T1||/||T2|| : 2.4251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.631359 |
| 3 3 | 1 1 | 97 | | -0.631359 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.099058 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.082674 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.099058 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.082674 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.113540 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.113540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.184898
Printed all double excitations greater than 0.076242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4337 %
Double Excitation Contribution : 16.5663 %
||T1||/||T2|| : 2.2442
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 | | 0.363283 |
| 2 2 | 1 1 | 82 | | 0.552575 |
| 3 3 | 1 1 | 97 | | 0.552575 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.092796 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.092796 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.108222 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.196526 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.108222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9066
Printed all single excitations greater than 0.182684
Printed all double excitations greater than 0.081403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0126 %
Double Excitation Contribution : 12.9874 %
||T1||/||T2|| : 2.5884
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 | | 0.819436 |
| 1 1 | 2 3 | 56 | | -0.257035 |
| 2 2 | 1 1 | 82 | | -0.205491 |
| 3 3 | 1 1 | 97 | | -0.205491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.087472 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.080205 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.122679 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.107668 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.122679 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.107668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.186561
Printed all double excitations greater than 0.072076
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= 0.362761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271285 7.382030
2 0.284672 7.746330
3 0.362826 9.873010
Converged root to diff. -0.000066 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.083957689217158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5195 %
Double Excitation Contribution : 14.4805 %
||T1||/||T2|| : 2.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.631556 |
| 3 3 | 1 1 | 97 | | -0.631556 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.098818 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.082519 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.098818 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.082519 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.113119 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.113119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.184954
Printed all double excitations greater than 0.076106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5378 %
Double Excitation Contribution : 16.4622 %
||T1||/||T2|| : 2.2527
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 | | 0.363574 |
| 2 2 | 1 1 | 82 | | 0.552956 |
| 3 3 | 1 1 | 97 | | 0.552956 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.092511 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.092511 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.107731 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.195359 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.107731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9068
Printed all single excitations greater than 0.182798
Printed all double excitations greater than 0.081147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0332 %
Double Excitation Contribution : 12.9668 %
||T1||/||T2|| : 2.5908
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 | | 0.819089 |
| 1 1 | 2 3 | 56 | | -0.257059 |
| 2 2 | 1 1 | 82 | | -0.206367 |
| 3 3 | 1 1 | 97 | | -0.206367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.087421 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.079898 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.122575 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.107623 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.122575 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.107623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.186583
Printed all double excitations greater than 0.072019
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= 0.284672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272289 7.409352
2 0.286456 7.794872
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= 0.286456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272265 7.408710
2 0.286421 7.793917
Converged root to diff. 0.000035 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.160362948957172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9023 %
Double Excitation Contribution : 14.0977 %
||T1||/||T2|| : 2.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.633118 |
| 3 3 | 1 1 | 97 | | -0.633118 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.096958 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.081416 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.096958 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.081416 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.110175 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.110175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.185367
Printed all double excitations greater than 0.075094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2676 %
Double Excitation Contribution : 15.7324 %
||T1||/||T2|| : 2.3144
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 | | 0.365468 |
| 2 2 | 1 1 | 82 | | 0.555643 |
| 3 3 | 1 1 | 97 | | 0.555643 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.090376 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.090376 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.104226 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.187215 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.104226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9078
Printed all single excitations greater than 0.183595
Printed all double excitations greater than 0.079328
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272433 7.413280
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272433 7.413266
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.174351646803814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9676 %
Double Excitation Contribution : 14.0324 %
||T1||/||T2|| : 2.4751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.633375 |
| 3 3 | 1 1 | 97 | | -0.633375 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.096685 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.081236 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.096685 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.081236 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.109651 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.109651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.185437
Printed all double excitations greater than 0.074920
--------------------------
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= 0.284388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2631922904 7.1618265347
2 0.2703247111 7.3559095761
3 0.2705267889 7.3614083927
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.183591864988443
@@ 1 2 -124.176459444236215
@@ 1 3 -124.176257366439671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8658 %
Double Excitation Contribution (+/-): 2.5844 % / 2.5498 %
||T1||/||T2|| : 4.2985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662480 |
| 3 3 | 1 1 | 97 | | 0.662480 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.051012 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.049908 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.051012 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.049908 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.092855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.194798
Printed all double excitations greater than 0.045318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5688 %
Double Excitation Contribution (+/-): 1.5019 % / 3.9293 %
||T1||/||T2|| : 4.1728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.663811 |
| 3 3 | 1 1 | 97 | | -0.663811 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050569 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.051558 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.050569 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.051558 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.102085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.194493
Printed all double excitations greater than 0.046610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.2859 % / 1.2071 %
||T1||/||T2|| : 8.1228
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 | | 0.882007 |
| 1 1 | 3 3 | 57 | | 0.442881 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.026087 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.026087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
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= 0.270527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263283 7.164307
2 0.270443 7.359121
3 0.270588 7.363072
Converged root to diff. -0.000061 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.176196214394054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8947 %
Double Excitation Contribution (+/-): 2.5638 % / 2.5415 %
||T1||/||T2|| : 4.3113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662584 |
| 3 3 | 1 1 | 97 | | 0.662584 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050873 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.049784 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.050873 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.049784 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.092222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5992 %
Double Excitation Contribution (+/-): 1.4945 % / 3.9063 %
||T1||/||T2|| : 4.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.663935 |
| 3 3 | 1 1 | 97 | | -0.663935 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050426 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.051438 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.050426 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.051438 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.101470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194524
Printed all double excitations greater than 0.046479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5094 %
Double Excitation Contribution (+/-): 0.2853 % / 1.2054 %
||T1||/||T2|| : 8.1293
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 | | 0.882012 |
| 1 1 | 3 3 | 57 | | 0.442897 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.026042 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.026042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024418
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= 0.270443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263283 7.164284
2 0.270442 7.359099
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.176342230571052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8947 %
Double Excitation Contribution (+/-): 2.5638 % / 2.5415 %
||T1||/||T2|| : 4.3113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662584 |
| 3 3 | 1 1 | 97 | | 0.662584 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050873 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.049784 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.050873 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.049784 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.092222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5992 %
Double Excitation Contribution (+/-): 1.4945 % / 3.9063 %
||T1||/||T2|| : 4.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.663935 |
| 3 3 | 1 1 | 97 | | -0.663935 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050426 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.051438 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.050426 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.051438 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.101470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194524
Printed all double excitations greater than 0.046479
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263341 7.165883
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.183442804520325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9108 %
Double Excitation Contribution (+/-): 2.5528 % / 2.5365 %
||T1||/||T2|| : 4.3185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662651 |
| 3 3 | 1 1 | 97 | | 0.662651 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050789 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.049696 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.050789 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.049696 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.091892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.194844
Printed all double excitations greater than 0.045119
*******************************************************************************
--------------------------
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= 0.408112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2120324013 5.7696951354
2 0.3740087337 10.1772953497
3 0.3933658671 10.7040297452
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.234751754119372
@@ 2 2 -124.072775421705487
@@ 2 3 -124.053418288252757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9655 %
Double Excitation Contribution : 8.0345 %
||T1||/||T2|| : 3.3832
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 | | 0.908462 |
| 2 1 | 2 3 | 32 | | -0.212659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.076134 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076703 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.072853 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081658 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065935 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065531 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.063707 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4898 %
Double Excitation Contribution : 25.5102 %
||T1||/||T2|| : 1.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.466542 |
| 1 2 | 3 1 | 48 | | 0.187581 |
| 2 1 | 1 2 | 16 | | -0.664927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162971 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.118245 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.263949 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.142446 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.102811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.172615
Printed all double excitations greater than 0.101015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0298 %
Double Excitation Contribution : 18.9702 %
||T1||/||T2|| : 2.0667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.700654 |
| 1 2 | 3 1 | 48 | | 0.288131 |
| 2 1 | 1 2 | 16 | | 0.429377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.109155 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.094681 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.125830 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.101061 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.122007 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.135427 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.088775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.180033
Printed all double excitations greater than 0.087109
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= 0.393366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212087 5.771183
2 0.374257 10.184051
3 0.393524 10.708326
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= 0.393524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212087 5.771168
2 0.374254 10.183980
3 0.393522 10.708281
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.053262063863940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9851 %
Double Excitation Contribution : 8.0149 %
||T1||/||T2|| : 3.3877
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 | | 0.908558 |
| 2 1 | 2 3 | 32 | | -0.212709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.076017 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076602 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.072553 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081676 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065972 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065508 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.063387 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.191818
Printed all double excitations greater than 0.056621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7308 %
Double Excitation Contribution : 25.2692 %
||T1||/||T2|| : 1.7197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.470623 |
| 1 2 | 3 1 | 48 | | 0.189113 |
| 2 1 | 1 2 | 16 | | -0.663609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162600 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.118011 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.261656 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.140638 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.101669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.172894
Printed all double excitations greater than 0.100537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1370 %
Double Excitation Contribution : 18.8630 %
||T1||/||T2|| : 2.0740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.699159 |
| 1 2 | 3 1 | 48 | | 0.287337 |
| 2 1 | 1 2 | 16 | | 0.433124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.108400 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.093896 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.125066 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.100533 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.121379 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.133916 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.088460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.180152
Printed all double excitations greater than 0.086863
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= 0.374254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212156 5.773062
2 0.374567 10.192487
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= 0.374567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212155 5.773033
2 0.374562 10.192354
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.072222043550113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0097 %
Double Excitation Contribution : 7.9903 %
||T1||/||T2|| : 3.3934
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 | | 0.908677 |
| 2 1 | 2 3 | 32 | | -0.212780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.075870 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076484 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.072172 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081700 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066010 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065480 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.062976 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.191843
Printed all double excitations greater than 0.056534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0263 %
Double Excitation Contribution : 24.9737 %
||T1||/||T2|| : 1.7333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.475808 |
| 1 2 | 3 1 | 48 | | 0.191001 |
| 2 1 | 1 2 | 16 | | -0.661826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162429 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.117751 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.258692 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.138289 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.100181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.173235
Printed all double excitations greater than 0.099947
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212698 5.787816
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212697 5.787775
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.234087321048861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1938 %
Double Excitation Contribution : 7.8062 %
||T1||/||T2|| : 3.4366
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 | | 0.909561 |
| 2 1 | 2 3 | 32 | | -0.213479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.074751 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.075588 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069328 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081833 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066220 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065270 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.059936 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.192035
Printed all double excitations greater than 0.055879
*******************************************************************************
--------------------------
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= 0.377234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1201375163 3.2691081130
2 0.3388011769 9.2192489966
3 0.3714941326 10.1088695740
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.326646639110095
@@ 2 2 -124.107982978425966
@@ 2 3 -124.075290022767533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1167 %
Double Excitation Contribution (+/-): 0.1435 % / 0.7398 %
||T1||/||T2|| : 10.5929
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 | | 0.937141 |
| 2 1 | 2 3 | 32 | | -0.316619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022625 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023525 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.019605 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.019202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7007 %
Double Excitation Contribution (+/-): 1.8119 % / 6.4874 %
||T1||/||T2|| : 3.3240
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 | | 0.891994 |
| 2 1 | 2 2 | 17 | | -0.264173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071558 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066604 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068077 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.094375 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.115541 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.090127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.191521
Printed all double excitations greater than 0.057617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2777 %
Double Excitation Contribution (+/-): 1.0686 % / 4.6536 %
||T1||/||T2|| : 4.0590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.877253 |
| 1 2 | 3 1 | 48 | | -0.374295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.064868 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | 0.050600 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.058623 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.052554 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.064536 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.057691 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.053853 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.050629 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.061058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194193
Printed all double excitations greater than 0.047843
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= 0.371494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120144 3.269273
2 0.338896 9.221836
3 0.371536 10.110002
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.075248411910536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1173 %
Double Excitation Contribution (+/-): 0.1434 % / 0.7393 %
||T1||/||T2|| : 10.5966
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 | | 0.937139 |
| 2 1 | 2 3 | 32 | | -0.316635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022634 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023532 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.019573 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.019184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7524 %
Double Excitation Contribution (+/-): 1.7949 % / 6.4527 %
||T1||/||T2|| : 3.3354
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 | | 0.892133 |
| 2 1 | 2 2 | 17 | | -0.264235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071474 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066549 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068072 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.093640 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.114867 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.089626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.191575
Printed all double excitations greater than 0.057437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3104 %
Double Excitation Contribution (+/-): 1.0587 % / 4.6309 %
||T1||/||T2|| : 4.0713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.877312 |
| 1 2 | 3 1 | 48 | | -0.374160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.064757 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | 0.050468 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.058496 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.052378 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.064443 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.057624 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.053236 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.050180 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.060613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047706
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= 0.338896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120189 3.270511
2 0.339403 9.235632
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= 0.339403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120189 3.270511
2 0.339405 9.235672
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.107379457887220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1229 %
Double Excitation Contribution (+/-): 0.1421 % / 0.7349 %
||T1||/||T2|| : 10.6308
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 | | 0.937120 |
| 2 1 | 2 3 | 32 | | -0.316760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022593 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023511 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.019395 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.019021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0491 %
Double Excitation Contribution (+/-): 1.7038 % / 6.2471 %
||T1||/||T2|| : 3.4025
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 | | 0.893169 |
| 2 1 | 2 2 | 17 | | -0.264561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071077 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066267 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068318 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.089632 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.110774 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.086047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191884
Printed all double excitations greater than 0.056395
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120448 3.277552
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120448 3.277552
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.326336336125564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1539 %
Double Excitation Contribution (+/-): 0.1354 % / 0.7106 %
||T1||/||T2|| : 10.8254
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 | | 0.936994 |
| 2 1 | 2 3 | 32 | | -0.317524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022436 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023425 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.018432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018397
*******************************************************************************
--------------------------
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= 0.408112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2120324013 5.7696951354
2 0.3740087337 10.1772953497
3 0.3933658671 10.7040297452
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.234751754119372
@@ 3 2 -124.072775421705487
@@ 3 3 -124.053418288252757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9655 %
Double Excitation Contribution : 8.0345 %
||T1||/||T2|| : 3.3832
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 | | 0.908462 |
| 3 1 | 2 3 | 32 | | -0.212659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.076134 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076703 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.063707 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081658 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065935 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065531 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.072853 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4898 %
Double Excitation Contribution : 25.5102 %
||T1||/||T2|| : 1.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.466542 |
| 1 3 | 3 1 | 54 | | 0.187581 |
| 3 1 | 1 2 | 16 | | -0.664927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162971 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.118245 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.142446 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.263949 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.102811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.172615
Printed all double excitations greater than 0.101015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0298 %
Double Excitation Contribution : 18.9702 %
||T1||/||T2|| : 2.0667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.700654 |
| 1 3 | 3 1 | 54 | | 0.288131 |
| 3 1 | 1 2 | 16 | | 0.429377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.125830 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.101061 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.094681 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.122007 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.109155 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.088775 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.135427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.180033
Printed all double excitations greater than 0.087109
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= 0.393366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212087 5.771183
2 0.374257 10.184051
3 0.393524 10.708326
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= 0.393524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212087 5.771168
2 0.374254 10.183980
3 0.393522 10.708281
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.053262063863940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9851 %
Double Excitation Contribution : 8.0149 %
||T1||/||T2|| : 3.3877
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 | | 0.908558 |
| 3 1 | 2 3 | 32 | | -0.212709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.076017 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076602 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.063387 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081676 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065972 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065508 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.072553 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.191818
Printed all double excitations greater than 0.056621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7308 %
Double Excitation Contribution : 25.2692 %
||T1||/||T2|| : 1.7197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.470623 |
| 1 3 | 3 1 | 54 | | 0.189113 |
| 3 1 | 1 2 | 16 | | -0.663609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162600 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.118011 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.140638 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.261656 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.101669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.172894
Printed all double excitations greater than 0.100537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1370 %
Double Excitation Contribution : 18.8630 %
||T1||/||T2|| : 2.0740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.699159 |
| 1 3 | 3 1 | 54 | | 0.287337 |
| 3 1 | 1 2 | 16 | | 0.433124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.125066 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.100533 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.093896 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.121379 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.108400 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.088460 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.133916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.180152
Printed all double excitations greater than 0.086863
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= 0.374254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212156 5.773062
2 0.374567 10.192487
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= 0.374567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212155 5.773033
2 0.374562 10.192354
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.072222043550113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0097 %
Double Excitation Contribution : 7.9903 %
||T1||/||T2|| : 3.3934
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 | | 0.908677 |
| 3 1 | 2 3 | 32 | | -0.212780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.075870 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076484 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.062976 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081700 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066010 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065480 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.072172 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.191843
Printed all double excitations greater than 0.056534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0263 %
Double Excitation Contribution : 24.9737 %
||T1||/||T2|| : 1.7333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.475808 |
| 1 3 | 3 1 | 54 | | 0.191001 |
| 3 1 | 1 2 | 16 | | -0.661826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162429 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.117751 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.138289 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.258692 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.100181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.173235
Printed all double excitations greater than 0.099947
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212698 5.787816
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212697 5.787775
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.234087321048847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1938 %
Double Excitation Contribution : 7.8062 %
||T1||/||T2|| : 3.4366
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 | | 0.909561 |
| 3 1 | 2 3 | 32 | | -0.213479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.074751 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.075588 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.059936 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081833 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066220 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065270 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069328 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.192035
Printed all double excitations greater than 0.055879
*******************************************************************************
--------------------------
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= 0.377234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1201375163 3.2691081130
2 0.3388011769 9.2192489966
3 0.3714941326 10.1088695740
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.326646639110095
@@ 3 2 -124.107982978425952
@@ 3 3 -124.075290022767518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1167 %
Double Excitation Contribution (+/-): 0.1435 % / 0.7398 %
||T1||/||T2|| : 10.5929
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 | | 0.937141 |
| 3 1 | 2 3 | 32 | | -0.316619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.019605 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022625 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023525 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.019202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7007 %
Double Excitation Contribution (+/-): 1.8119 % / 6.4874 %
||T1||/||T2|| : 3.3240
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 | | 0.891994 |
| 3 1 | 2 2 | 17 | | -0.264173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071558 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066604 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068077 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.115541 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.094375 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.090127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.191521
Printed all double excitations greater than 0.057617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2777 %
Double Excitation Contribution (+/-): 1.0686 % / 4.6536 %
||T1||/||T2|| : 4.0590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.877253 |
| 1 3 | 3 1 | 54 | | -0.374295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.064536 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.057691 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.058623 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.050629 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.052554 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.064868 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.053853 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.061058 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | -0.050600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194193
Printed all double excitations greater than 0.047843
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= 0.371494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120144 3.269273
2 0.338896 9.221836
3 0.371536 10.110002
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.075248411910536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1173 %
Double Excitation Contribution (+/-): 0.1434 % / 0.7393 %
||T1||/||T2|| : 10.5966
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 | | 0.937139 |
| 3 1 | 2 3 | 32 | | -0.316635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.019573 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022634 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023532 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.019184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7524 %
Double Excitation Contribution (+/-): 1.7949 % / 6.4527 %
||T1||/||T2|| : 3.3354
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 | | 0.892133 |
| 3 1 | 2 2 | 17 | | -0.264235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071474 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066549 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068072 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.114867 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.093640 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.089626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.191575
Printed all double excitations greater than 0.057437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3104 %
Double Excitation Contribution (+/-): 1.0587 % / 4.6309 %
||T1||/||T2|| : 4.0713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.877312 |
| 1 3 | 3 1 | 54 | | -0.374160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.064443 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.057624 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.058496 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.050180 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.052378 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.064757 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.053236 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.060613 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | -0.050468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047706
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= 0.338896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120189 3.270511
2 0.339403 9.235632
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= 0.339403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120189 3.270511
2 0.339405 9.235672
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.107379457887220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1229 %
Double Excitation Contribution (+/-): 0.1421 % / 0.7349 %
||T1||/||T2|| : 10.6308
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 | | 0.937120 |
| 3 1 | 2 3 | 32 | | -0.316760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.019395 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022593 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023511 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.019021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0491 %
Double Excitation Contribution (+/-): 1.7038 % / 6.2471 %
||T1||/||T2|| : 3.4025
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 | | 0.893169 |
| 3 1 | 2 2 | 17 | | -0.264561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071077 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066267 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068318 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.110774 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.089632 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.086047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191884
Printed all double excitations greater than 0.056395
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120448 3.277552
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120448 3.277552
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.326336336125550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1539 %
Double Excitation Contribution (+/-): 0.1354 % / 0.7106 %
||T1||/||T2|| : 10.8254
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 | | 0.936994 |
| 3 1 | 2 3 | 32 | | -0.317524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.018432 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022436 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018397
*******************************************************************************
--------------------------
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= 0.417406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2705180919 7.3611717336
2 0.2738484982 7.4517966998
3 0.3743793020 10.1873790256
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.176266063501217
@@ 4 2 -124.172935657171152
@@ 4 3 -124.072404853420196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4745 %
Double Excitation Contribution : 17.5255 %
||T1||/||T2|| : 2.1693
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 | | 0.620101 |
| 3 2 | 1 1 | 19 | | 0.620101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.109379 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.116318 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.110874 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.116318 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.110874 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.098585 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.098585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.181631
Printed all double excitations greater than 0.083727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3066 %
Double Excitation Contribution : 15.6934 %
||T1||/||T2|| : 2.3178
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 | | -0.627233 |
| 3 2 | 1 1 | 19 | | 0.627233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110269 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.110269 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.110269 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.110269 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.099948 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.082831 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.099948 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.082831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.183637
Printed all double excitations greater than 0.079230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5972 %
Double Excitation Contribution : 93.4028 %
||T1||/||T2|| : 0.2658
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 | | 0.086399 |
| 3 2 | 1 1 | 19 | | 0.086399 |
| 4 1 | 1 3 | 13 | | -0.217238 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.874739 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.260303 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.260303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.051370
Printed all double excitations greater than 0.193290
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= 0.374379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271130 7.377827
2 0.274415 7.467220
3 0.375391 10.214901
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= 0.375391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271115 7.377410
2 0.274400 7.466816
3 0.375367 10.214267
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.071416739837801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7787 %
Double Excitation Contribution : 17.2213 %
||T1||/||T2|| : 2.1924
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 | | 0.621333 |
| 3 2 | 1 1 | 19 | | 0.621333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.108621 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.114612 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.109097 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.114612 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.109097 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.097539 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.097539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.181966
Printed all double excitations greater than 0.082997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6066 %
Double Excitation Contribution : 15.3934 %
||T1||/||T2|| : 2.3444
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 | | -0.628443 |
| 3 2 | 1 1 | 19 | | 0.628443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.108379 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.108379 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.108379 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.108379 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.098932 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.082245 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.098932 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.082245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.183964
Printed all double excitations greater than 0.078469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6556 %
Double Excitation Contribution : 93.3444 %
||T1||/||T2|| : 0.2670
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 | | 0.086689 |
| 3 2 | 1 1 | 19 | | 0.086689 |
| 4 1 | 1 3 | 13 | | -0.218358 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.874534 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.260539 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.260539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.051597
Printed all double excitations greater than 0.193230
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= 0.274400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272411 7.412668
2 0.275612 7.499774
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= 0.275612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272395 7.412238
2 0.275596 7.499355
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.171187934339898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4206 %
Double Excitation Contribution : 16.5794 %
||T1||/||T2|| : 2.2431
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 | | 0.623924 |
| 3 2 | 1 1 | 19 | | 0.623924 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.107055 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110978 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.105322 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.110978 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.105322 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.095277 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.095277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.182670
Printed all double excitations greater than 0.081436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2390 %
Double Excitation Contribution : 14.7610 %
||T1||/||T2|| : 2.4030
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 | | -0.630967 |
| 3 2 | 1 1 | 19 | | 0.630967 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.104375 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.104375 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.104375 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.104375 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.096719 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.080932 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.096719 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.080932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.184650
Printed all double excitations greater than 0.076840
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272434 7.413318
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.174349733681296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4385 %
Double Excitation Contribution : 16.5615 %
||T1||/||T2|| : 2.2446
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 | | 0.623992 |
| 3 2 | 1 1 | 19 | | 0.623992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.107018 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110869 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.105212 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.110869 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.105212 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.095237 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.095237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.182689
Printed all double excitations greater than 0.081392
*******************************************************************************
--------------------------
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= 0.395573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2691795424 7.3247479484
2 0.2711806663 7.3792013002
3 0.3382353231 9.2038513298
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.177604613020577
@@ 4 2 -124.175603489102400
@@ 4 3 -124.108548832288932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2830 %
Double Excitation Contribution (+/-): 1.5693 % / 4.1477 %
||T1||/||T2|| : 4.0610
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 | | 0.662611 |
| 3 2 | 1 1 | 19 | | 0.662611 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.056234 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051200 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.056234 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051200 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.051925 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.052989 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.051925 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.052989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.194199
Printed all double excitations greater than 0.047820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1813 %
Double Excitation Contribution (+/-): 1.6538 % / 5.1649 %
||T1||/||T2|| : 3.6967
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 | | -0.659479 |
| 3 2 | 1 1 | 19 | | 0.659479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.078929 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.060426 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.052382 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.060426 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.052382 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.052950 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.053312 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.052950 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.053312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.193061
Printed all double excitations greater than 0.052225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4043 %
Double Excitation Contribution (+/-): 6.8849 % / 81.7107 %
||T1||/||T2|| : 0.3588
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 | | -0.230869 |
| 3 2 | 1 1 | 19 | | 0.230869 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.228142 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.795881 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.257863 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.257863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.067541
Printed all double excitations greater than 0.188251
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= 0.338235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269791 7.341376
2 0.271904 7.398889
3 0.340002 9.251937
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= 0.340002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269762 7.340609
2 0.271875 7.398093
3 0.339950 9.250499
Converged root to diff. 0.000053 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.106834554662143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4325 %
Double Excitation Contribution (+/-): 1.5336 % / 4.0339 %
||T1||/||T2|| : 4.1184
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 | | 0.663243 |
| 3 2 | 1 1 | 19 | | 0.663243 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.054863 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.049749 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.054863 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.049749 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.051198 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.052282 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.051198 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.052282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3608 %
Double Excitation Contribution (+/-): 1.6133 % / 5.0259 %
||T1||/||T2|| : 3.7499
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 | | -0.660228 |
| 3 2 | 1 1 | 19 | | 0.660228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.077514 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.059146 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.059146 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.052165 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.052588 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.052165 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.052588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.193247
Printed all double excitations greater than 0.051533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3585 %
Double Excitation Contribution (+/-): 6.7587 % / 81.8828 %
||T1||/||T2|| : 0.3580
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 | | -0.230478 |
| 3 2 | 1 1 | 19 | | 0.230478 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.225906 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.797514 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.258605 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.258605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.067405
Printed all double excitations greater than 0.188299
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= 0.271875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270443 7.359122
2 0.272672 7.419778
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= 0.272672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270450 7.359330
2 0.272679 7.419983
Converged root to diff. -0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.174104791262394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5967 %
Double Excitation Contribution (+/-): 1.4944 % / 3.9089 %
||T1||/||T2|| : 4.1842
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 | | 0.663931 |
| 3 2 | 1 1 | 19 | | 0.663931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053360 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.048161 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053360 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.048161 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.050407 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.051470 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.050407 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.051470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194522
Printed all double excitations greater than 0.046490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5570 %
Double Excitation Contribution (+/-): 1.5699 % / 4.8731 %
||T1||/||T2|| : 3.8106
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 | | -0.661048 |
| 3 2 | 1 1 | 19 | | 0.661048 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.076014 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.057728 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.057728 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.051350 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.051702 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.051350 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.051702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.193450
Printed all double excitations greater than 0.050766
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270450 7.359329
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.176333771839651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5996 %
Double Excitation Contribution (+/-): 1.4938 % / 3.9067 %
||T1||/||T2|| : 4.1853
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 | | 0.663942 |
| 3 2 | 1 1 | 19 | | 0.663942 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053334 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.048142 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053334 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.048142 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.050397 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.051448 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.050397 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.051448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194525
Printed all double excitations greater than 0.046478
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0829740226
Total MP2 energy: -124.4187802806
Total CC2 energy: -124.4291091691
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2615189 | 7.11629 | 57396.761 | 91.51 |
| ^1A1 | 2 | 0.2671401 | 7.26925 | 58630.484 | 89.34 |
| ^1A1 | 3 | 0.3601032 | 9.79891 | 79033.509 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2516592 | 6.84800 | 55232.813 | 96.86 |
| ^3A1 | 2 | 0.2584674 | 7.03326 | 56727.034 | 96.61 |
| ^3A1 | 3 | 0.2695797 | 7.33564 | 59165.909 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2109818 | 5.74111 | 46305.141 | 95.52 |
| ^1B1 | 2 | 0.3853398 | 10.48563 | 84572.309 | 92.20 |
| ^1B1 | 3 | 0.4010244 | 10.91243 | 88014.686 | 92.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1103933 | 3.00396 | 24228.533 | 99.54 |
| ^3B1 | 2 | 0.3450398 | 9.38901 | 75727.485 | 97.28 |
| ^3B1 | 3 | 0.3729235 | 10.14776 | 81847.249 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2109818 | 5.74111 | 46305.141 | 95.52 |
| ^1B2 | 2 | 0.3853398 | 10.48563 | 84572.309 | 92.20 |
| ^1B2 | 3 | 0.4010244 | 10.91243 | 88014.686 | 92.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1103933 | 3.00396 | 24228.533 | 99.54 |
| ^3B2 | 2 | 0.3450398 | 9.38901 | 75727.485 | 97.28 |
| ^3B2 | 3 | 0.3729235 | 10.14776 | 81847.249 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2615196 | 7.11631 | 57396.926 | 89.62 |
| ^1A2 | 2 | 0.2630777 | 7.15871 | 57738.873 | 90.30 |
| ^1A2 | 3 | 0.5469850 | 14.88422 | 120049.339 | 89.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2584683 | 7.03328 | 56727.229 | 96.61 |
| ^3A2 | 2 | 0.2626231 | 7.14634 | 57639.106 | 96.36 |
| ^3A2 | 3 | 0.5478996 | 14.90911 | 120250.068 | 96.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1675902799
2 ^1A1 -124.1619690232
3 ^1A1 -124.0690060038
1 ^3A1 -124.1774499547
2 ^3A1 -124.1706417831
3 ^3A1 -124.1595294474
1 ^1B1 -124.2181274189
2 ^1B1 -124.0437693728
3 ^1B1 -124.0280847484
1 ^3B1 -124.3187158472
2 ^3B1 -124.0840693563
3 ^3B1 -124.0561856575
1 ^1B2 -124.2181274189
2 ^1B2 -124.0437693728
3 ^1B2 -124.0280847484
1 ^3B2 -124.3187158472
2 ^3B2 -124.0840693563
3 ^3B2 -124.0561856575
1 ^1A2 -124.1675895276
2 ^1A2 -124.1660315055
3 ^1A2 -123.8821241280
1 ^3A2 -124.1706408924
2 ^3A2 -124.1664860740
3 ^3A2 -123.8812095410
Total SCF energy: -124.0829740226
Total RSTAR energy: -124.4291091691
Total CCSD energy: -124.4306020997
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2891357 | 7.86778 | 63457.958 | 91.91 |
| ^1A1 | 2 | 0.3115476 | 8.47764 | 68376.785 | 92.86 |
| ^1A1 | 3 | 0.3727279 | 10.14244 | 81804.317 | 90.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2746195 | 7.47278 | 60272.019 | 98.93 |
| ^3A1 | 2 | 0.2749879 | 7.48280 | 60352.874 | 98.96 |
| ^3A1 | 3 | 0.2843876 | 7.73858 | 62415.856 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2147850 | 5.84460 | 47139.862 | 93.77 |
| ^1B1 | 2 | 0.3906169 | 10.62923 | 85730.491 | 90.33 |
| ^1B1 | 3 | 0.4081122 | 11.10530 | 89570.273 | 89.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1187492 | 3.23133 | 26062.435 | 99.38 |
| ^3B1 | 2 | 0.3537019 | 9.62472 | 77628.600 | 97.14 |
| ^3B1 | 3 | 0.3772340 | 10.26506 | 82793.298 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2147850 | 5.84460 | 47139.862 | 93.77 |
| ^1B2 | 2 | 0.3906169 | 10.62923 | 85730.491 | 90.33 |
| ^1B2 | 3 | 0.4081122 | 11.10530 | 89570.273 | 89.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1187492 | 3.23133 | 26062.435 | 99.38 |
| ^3B2 | 2 | 0.3537019 | 9.62472 | 77628.600 | 97.14 |
| ^3B2 | 3 | 0.3772340 | 10.26506 | 82793.298 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2891340 | 7.86774 | 63457.575 | 90.74 |
| ^1A2 | 2 | 0.2919027 | 7.94308 | 64065.236 | 92.54 |
| ^1A2 | 3 | 0.4174062 | 11.35820 | 91610.064 | 9.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2843884 | 7.73860 | 62416.040 | 97.37 |
| ^3A2 | 2 | 0.2884384 | 7.84881 | 63304.907 | 96.71 |
| ^3A2 | 3 | 0.3955727 | 10.76408 | 86818.167 | 9.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1414663671
2 ^1A1 -124.1190545428
3 ^1A1 -124.0578742049
1 ^3A1 -124.1559825736
2 ^3A1 -124.1556141718
3 ^3A1 -124.1462145306
1 ^1B1 -124.2158170809
2 ^1B1 -124.0399852358
3 ^1B1 -124.0224899051
1 ^3B1 -124.3118529070
2 ^3B1 -124.0769001704
3 ^3B1 -124.0533680716
1 ^1B2 -124.2158170809
2 ^1B2 -124.0399852358
3 ^1B2 -124.0224899051
1 ^3B2 -124.3118529070
2 ^3B2 -124.0769001704
3 ^3B2 -124.0533680716
1 ^1A2 -124.1414681128
2 ^1A2 -124.1386994034
3 ^1A2 -124.0131959313
1 ^3A2 -124.1462136923
2 ^3A2 -124.1421637176
3 ^3A2 -124.0350294215
Total SCF energy: -124.0829740226
Total RSTAR energy: -124.4306020997
Total CC3 energy: -124.4467841554
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2724325 | 7.41327 | 59792.024 | 85.97 |
| ^1A1 | 2 | 0.2864212 | 7.79392 | 62862.188 | 84.27 |
| ^1A1 | 3 | 0.3628265 | 9.87301 | 79631.204 | 87.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2633414 | 7.16588 | 57796.745 | 94.91 |
| ^3A1 | 2 | 0.2704419 | 7.35910 | 59355.141 | 94.60 |
| ^3A1 | 3 | 0.2705879 | 7.36307 | 59387.188 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2126968 | 5.78778 | 46681.559 | 92.19 |
| ^1B1 | 2 | 0.3745621 | 10.19235 | 82206.881 | 75.03 |
| ^1B1 | 3 | 0.3935221 | 10.70828 | 86368.115 | 81.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1204478 | 3.27755 | 26435.240 | 99.15 |
| ^3B1 | 2 | 0.3394047 | 9.23567 | 74490.720 | 92.05 |
| ^3B1 | 3 | 0.3715357 | 10.11000 | 81542.670 | 94.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2126968 | 5.78778 | 46681.559 | 92.19 |
| ^1B2 | 2 | 0.3745621 | 10.19235 | 82206.881 | 75.03 |
| ^1B2 | 3 | 0.3935221 | 10.70828 | 86368.115 | 81.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1204478 | 3.27755 | 26435.240 | 99.15 |
| ^3B2 | 2 | 0.3394047 | 9.23567 | 74490.720 | 92.05 |
| ^3B2 | 3 | 0.3715357 | 10.11000 | 81542.670 | 94.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2724344 | 7.41332 | 59792.444 | 83.44 |
| ^1A2 | 2 | 0.2755962 | 7.49935 | 60486.378 | 85.24 |
| ^1A2 | 3 | 0.3753674 | 10.21427 | 82383.624 | 6.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2704504 | 7.35933 | 59356.998 | 94.60 |
| ^3A2 | 2 | 0.2726794 | 7.41998 | 59846.202 | 93.56 |
| ^3A2 | 3 | 0.3399496 | 9.25050 | 74610.313 | 11.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1743516468
2 ^1A1 -124.1603629490
3 ^1A1 -124.0839576892
1 ^3A1 -124.1834428045
2 ^3A1 -124.1763422306
3 ^3A1 -124.1761962144
1 ^1B1 -124.2340873210
2 ^1B1 -124.0722220436
3 ^1B1 -124.0532620639
1 ^3B1 -124.3263363361
2 ^3B1 -124.1073794579
3 ^3B1 -124.0752484119
1 ^1B2 -124.2340873210
2 ^1B2 -124.0722220436
3 ^1B2 -124.0532620639
1 ^3B2 -124.3263363361
2 ^3B2 -124.1073794579
3 ^3B2 -124.0752484119
1 ^1A2 -124.1743497337
2 ^1A2 -124.1711879343
3 ^1A2 -124.0714167398
1 ^3A2 -124.1763337718
2 ^3A2 -124.1741047913
3 ^3A2 -124.1068345547
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15051.756 1558.220
Date and time (Linux) : Wed Oct 9 16:53:35 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 10 minutes 53 seconds
Total wall time used in DALTON: 25 minutes 59 seconds
Date and time (Linux) : Wed Oct 9 16:53:35 2019
Host name : nazare078.cluster
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