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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 17:15:46 2019
Host name : nazare040.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.400
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.91696943 Isotope 1
3 : 0.00000000 0.00000000 -2.48303057 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4830305652
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9169694348
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.586438 0.000000 1.000000 0.000000
IC 16.586438 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30469.41 MHz ( 1.016350 cm-1)
@ Nuclear repulsion energy : 7.941176470588 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li 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 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li 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 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li 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 Li dxy 15
66 Li dxy 21
67 Li 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 0.80363322 2.04263176 6.81348616
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 1.05 seconds
Total CPU time used in HERMIT: 1.08 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383016 -2.485036 -1.599388 -0.728480 -0.183492
-0.109788
Huckel EWMO eigenvalues for symmetry : 2
-0.734363 -0.125637
Huckel EWMO eigenvalues for symmetry : 3
-0.734363 -0.125637
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:15:46 2019
Host name : nazare040.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 12
@ 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 6 | 4 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 12 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 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.864038130 1.72D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975394
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.940804962 9.73D-01 -7.68D-02 4 1 1 0
Virial theorem: -V/T = 2.017747
@ MULPOP Li 0.60; F -0.60;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.968200214 1.04D-01 -2.74D-02 4 1 1 0
Virial theorem: -V/T = 2.003120
@ MULPOP Li 0.64; F -0.64;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.968958381 2.14D-02 -7.58D-04 4 1 1 0
Virial theorem: -V/T = 2.001401
@ MULPOP Li 0.64; F -0.64;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.969011975 3.82D-03 -5.36D-05 4 1 1 0
Virial theorem: -V/T = 2.001576
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 6 -106.969015175 8.06D-04 -3.20D-06 4 1 1 0
Virial theorem: -V/T = 2.001587
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 7 -106.969015289 1.67D-04 -1.14D-07 4 1 1 0
Virial theorem: -V/T = 2.001587
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 8 -106.969015294 4.27D-05 -4.97D-09 4 1 1 0
Virial theorem: -V/T = 2.001588
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 9 -106.969015295 5.39D-06 -3.54D-10 4 1 1 0
Virial theorem: -V/T = 2.001588
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 10 -106.969015295 1.12D-06 -8.27D-12 4 1 1 0
Virial theorem: -V/T = 2.001588
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 11 -106.969015295 3.31D-07 -2.13D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.969015294593 3.31D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.09420560 -2.46854194 -1.34897479 -0.46629420 -0.01163047
0.06264888 0.09971695 0.17885671 0.22219618 0.31628482
0.36806947 0.49597818 0.70840857 0.73794456 0.76704335
0.91642059 1.01188370 1.28597012 1.36446507 1.83200536
2.49646574 2.87400211 3.95928408 4.45826216
2 B1 -0.44880624 0.03492851 0.12126929 0.26958204 0.36148688
0.71147126 0.74207292 0.88296822 0.93982780 1.23134690
2.70463184 4.30069217 7.58086027 7.58301613 9.16528448
9.37729697
3 B2 -0.44880624 0.03492851 0.12126929 0.26958204 0.36148688
0.71147126 0.74207292 0.88296822 0.93982780 1.23134690
2.70463184 4.30069217 7.58086027 7.58301613 9.16528448
9.37729697
4 A2 0.22219618 0.70840857 0.76704335 2.49646574 7.58415562
9.08624639
E(LUMO) : -0.01163047 au (symmetry 1)
- E(HOMO) : -0.44880624 au (symmetry 3)
------------------------------------------
gap : 0.43717577 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.575 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.969015294593
@ Nuclear repulsion: 7.941176470588
@ Electronic energy: -114.910191765181
@ Final gradient norm: 0.000000330932
Date and time (Linux) : Wed Oct 9 17:15:46 2019
Host name : nazare040.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 Li :s -0.0001 0.9998 -0.0175 0.0012 0.0254 0.0065 0.0667
2 Li :s -0.0004 0.0039 0.1057 -0.4359 -0.3595 0.4183 0.8689
3 Li :s 0.0011 -0.0065 -0.0097 0.0433 0.4038 0.0312 1.2865
4 Li :s 0.0002 -0.0003 -0.0515 0.2498 -0.9399 -0.1053 -2.8723
5 Li :pz 0.0030 -0.0902 0.1124 -0.4454 0.3177 0.0372 -0.3601
6 Li :pz -0.0015 0.0464 -0.0455 0.2366 0.0013 -0.8971 -0.3827
7 Li :pz -0.0012 0.0351 -0.0444 0.1882 0.2452 1.3244 0.3344
8 Li :dxx -0.0001 0.0013 -0.0059 0.0180 -0.0197 -0.0194 -0.0696
9 Li :dyy -0.0001 0.0013 -0.0059 0.0180 -0.0197 -0.0194 -0.0696
10 Li :dzz 0.0006 -0.0064 0.0037 -0.0049 -0.0184 0.0126 -0.0664
11 Li :dxx -0.0001 -0.0004 -0.0049 0.0057 0.0599 0.0828 0.2024
12 Li :dyy -0.0001 -0.0004 -0.0049 0.0057 0.0599 0.0828 0.2024
13 Li :dzz 0.0001 0.0005 -0.0003 0.0353 0.0212 -0.0842 0.4369
14 Li :fxxz -0.0000 0.0024 -0.0025 0.0032 0.0028 0.0306 0.0018
15 Li :fyyz -0.0000 0.0024 -0.0025 0.0032 0.0028 0.0306 0.0018
16 Li :fzzz 0.0002 0.0000 0.0009 0.0033 0.0003 0.0230 0.0226
17 F :s 0.9947 -0.0006 -0.0094 0.0035 0.0002 -0.0005 0.0019
18 F :s -0.0183 0.0080 0.9388 0.0701 0.0222 -0.0588 0.0384
19 F :s 0.0068 -0.0026 -0.0001 -0.0008 -0.0009 -0.0166 0.0218
20 F :s -0.0019 0.0237 0.0285 0.0138 0.0180 0.0845 -0.1818
21 F :pz -0.0006 -0.0055 -0.0131 0.9058 -0.0387 0.0064 0.0334
22 F :pz -0.0002 -0.0013 -0.0131 -0.0092 0.0015 0.0105 -0.0312
23 F :pz 0.0013 -0.0086 0.0016 0.0590 -0.0090 0.0056 0.0389
27 F :dxx 0.0029 -0.0026 -0.0002 0.0018 -0.0012 -0.0116 0.0154
28 F :dyy 0.0029 -0.0026 -0.0002 0.0018 -0.0012 -0.0116 0.0154
29 F :dzz 0.0028 -0.0008 0.0029 -0.0078 -0.0001 -0.0124 0.0183
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0552 0.0000 -0.0286 0.1448 0.1071 0.0000 0.0557
2 Li :s -0.7600 0.0000 0.3524 -0.0308 -0.4519 0.0000 0.5328
3 Li :s -0.6260 -0.0000 0.0144 0.6047 -0.1657 -0.0000 -0.4938
4 Li :s 1.5361 -0.0000 0.0726 -1.8175 -0.8214 -0.0000 -0.0236
5 Li :pz 0.6457 -0.0000 -1.4492 2.2876 -3.1055 -0.0000 -0.9011
6 Li :pz -1.8102 0.0000 2.7230 -1.7509 3.0228 0.0000 0.1355
7 Li :pz 0.5783 0.0000 -0.0891 -0.6860 0.7652 0.0000 0.4659
8 Li :dxx 0.0639 0.1152 0.1242 -0.1404 -0.2994 -0.6227 -0.1105
9 Li :dyy 0.0639 -0.1152 0.1242 -0.1404 -0.2994 0.6227 -0.1105
10 Li :dzz 0.0477 -0.0000 -0.1412 -0.3640 -0.0534 -0.0000 -0.1280
11 Li :dxx -0.3557 -0.5778 -0.3732 0.4416 0.5771 0.4054 0.1012
12 Li :dyy -0.3557 0.5778 -0.3732 0.4416 0.5771 -0.4054 0.1012
13 Li :dzz 0.2102 -0.0000 0.5920 0.9378 0.2475 -0.0000 -0.4869
14 Li :fxxz 0.0751 0.0264 -0.0803 0.0981 -0.1318 0.2634 0.4055
15 Li :fyyz 0.0751 -0.0264 -0.0803 0.0981 -0.1318 -0.2634 0.4055
16 Li :fzzz 0.0891 -0.0000 -0.1376 0.0869 -0.2288 -0.0000 -0.4230
17 F :s 0.0016 -0.0000 -0.0155 -0.0068 -0.0085 0.0000 -0.0525
18 F :s 0.0731 -0.0000 -0.2345 -0.1486 0.0886 0.0000 -0.1495
19 F :s 0.0195 -0.0000 0.1234 0.0700 -0.0272 -0.0000 -0.1201
20 F :s -0.1793 0.0000 -0.8286 -0.6076 0.6303 0.0000 2.2123
21 F :pz -0.1351 0.0000 -0.0589 0.0605 -0.2927 -0.0000 0.2357
22 F :pz -0.0089 -0.0000 0.0727 -0.0165 0.1275 0.0000 0.1284
23 F :pz 0.0334 -0.0000 -0.2410 -0.0469 -0.4232 -0.0000 -0.6626
24 F :dxx 0.0020 -0.0005 0.0133 0.0080 -0.0012 0.0011 -0.0052
25 F :dyy 0.0020 0.0005 0.0133 0.0080 -0.0012 -0.0011 -0.0052
26 F :dzz 0.0013 0.0000 0.0114 0.0046 -0.0018 0.0000 -0.0066
27 F :dxx 0.0116 -0.0018 0.0916 0.0492 -0.0205 -0.0008 -0.1082
28 F :dyy 0.0116 0.0018 0.0916 0.0492 -0.0205 0.0008 -0.1082
29 F :dzz 0.0187 -0.0000 0.0961 0.0634 -0.0329 -0.0000 -0.0911
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1752 -0.3226 0.3242 -0.2627 -3.7183 -0.3122 -0.0000
2 Li :px 0.0349 0.4598 1.5355 -0.4361 4.0880 0.3208 0.0000
3 Li :px 0.0691 -1.0127 -1.2460 0.3097 0.6651 0.0766 0.0000
4 Li :dxz -0.0135 -0.0245 0.0207 0.2453 0.1550 -1.2112 -0.0000
5 Li :dxz -0.0447 0.1595 -0.3167 -1.1955 -0.1067 0.8467 0.0000
6 Li :fxxx 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 0.2041
7 Li :fxyy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 -0.6124
8 Li :fxzz -0.0086 -0.0119 -0.0542 0.0490 -0.1884 0.3535 0.0000
9 F :px -0.9191 0.0708 -0.0911 0.2801 0.0516 0.0102 0.0000
10 F :px 0.0140 0.0037 0.0082 -0.1622 0.0109 -0.0143 -0.0000
11 F :px -0.0624 0.0013 -0.0123 0.2379 0.0181 -0.1157 -0.0000
13 F :dxz 0.0084 -0.0004 -0.0037 0.0085 0.0057 0.0291 0.0000
14 F :fxxx -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 0.0001
15 F :fxyy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 -0.0003
16 F :fxzz -0.0019 -0.0002 -0.0007 0.0118 -0.0014 0.0010 -0.0000
Orbital 8 9 10 11
1 Li :px -2.5135 5.2702 -0.3873 0.5393
2 Li :px 0.7454 -1.3926 -0.0671 -0.3680
3 Li :px 1.1274 -2.4138 0.2097 -0.1798
4 Li :dxz -0.7687 -0.3430 -0.2782 0.4967
5 Li :dxz 0.1861 0.0207 -0.4532 -0.0519
6 Li :fxxx 0.2922 -0.3461 0.0533 -0.0284
7 Li :fxyy 0.2922 -0.3461 0.0533 -0.0284
8 Li :fxzz -0.4779 -0.7010 -0.3815 0.2974
9 F :px 0.2602 0.1280 -0.2255 0.2096
10 F :px 0.0705 0.0106 -1.5086 -0.0959
11 F :px 0.3749 0.2886 2.1223 -0.6644
12 F :dxz 0.0141 0.0083 0.0061 -0.0061
13 F :dxz -0.0133 -0.0200 0.0461 1.0818
14 F :fxxx -0.0063 -0.0018 0.1030 0.0121
15 F :fxyy -0.0063 -0.0018 0.1030 0.0121
16 F :fxzz -0.0050 0.0002 0.1031 0.0113
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1752 -0.3226 0.3242 -0.2627 -3.7183 -0.3122 0.0000
2 Li :py 0.0349 0.4598 1.5355 -0.4361 4.0880 0.3208 0.0000
3 Li :py 0.0691 -1.0127 -1.2460 0.3097 0.6651 0.0766 -0.0000
4 Li :dyz -0.0135 -0.0245 0.0207 0.2453 0.1550 -1.2112 0.0000
5 Li :dyz -0.0447 0.1595 -0.3167 -1.1955 -0.1067 0.8467 0.0000
6 Li :fxxy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 -0.6124
7 Li :fyyy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 0.2041
8 Li :fyzz -0.0086 -0.0119 -0.0542 0.0490 -0.1884 0.3535 0.0000
9 F :py -0.9191 0.0708 -0.0911 0.2801 0.0516 0.0102 0.0000
10 F :py 0.0140 0.0037 0.0082 -0.1622 0.0109 -0.0143 0.0000
11 F :py -0.0624 0.0013 -0.0123 0.2379 0.0181 -0.1157 -0.0000
13 F :dyz 0.0084 -0.0004 -0.0037 0.0085 0.0057 0.0291 0.0000
14 F :fxxy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 -0.0003
15 F :fyyy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 0.0001
16 F :fyzz -0.0019 -0.0002 -0.0007 0.0118 -0.0014 0.0010 -0.0000
Orbital 8 9 10 11
1 Li :py -2.5135 5.2702 -0.3873 0.5393
2 Li :py 0.7454 -1.3926 -0.0671 -0.3680
3 Li :py 1.1274 -2.4138 0.2097 -0.1798
4 Li :dyz -0.7687 -0.3430 -0.2782 0.4967
5 Li :dyz 0.1861 0.0207 -0.4532 -0.0519
6 Li :fxxy 0.2922 -0.3461 0.0533 -0.0284
7 Li :fyyy 0.2922 -0.3461 0.0533 -0.0284
8 Li :fyzz -0.4779 -0.7010 -0.3815 0.2974
9 F :py 0.2602 0.1280 -0.2255 0.2096
10 F :py 0.0705 0.0106 -1.5086 -0.0959
11 F :py 0.3749 0.2886 2.1223 -0.6644
12 F :dyz 0.0141 0.0083 0.0061 -0.0061
13 F :dyz -0.0133 -0.0200 0.0461 1.0818
14 F :fxxy -0.0063 -0.0018 0.1030 0.0121
15 F :fyyy -0.0063 -0.0018 0.1030 0.0121
16 F :fyzz -0.0050 0.0002 0.1031 0.0113
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2303 -1.2454 0.7573 -0.0729 0.0271 0.0234
2 Li :dxy 1.1556 0.8108 -0.4322 -0.0104 -0.0135 0.0067
3 Li :fxyz -0.0528 0.5267 0.8452 -0.1827 0.0313 0.0632
4 F :dxy 0.0010 0.0021 0.0049 -0.0122 -0.0156 1.1617
5 F :dxy 0.0036 -0.0016 0.0187 1.0219 0.0026 -0.5897
6 F :fxyz -0.0004 0.0008 -0.0002 -0.0010 1.0006 0.0161
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:15:46 2019
Host name : nazare040.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 -26.0942
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4685
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 : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.2524146191673111
Iter. 1: Coupled cluster CC2 energy : -107.2521797820760838
Iter. 2: Coupled cluster CC2 energy : -107.2559441153308484
Iter. 3: Coupled cluster CC2 energy : -107.2575395169109100
Iter. 4: Coupled cluster CC2 energy : -107.2574953078311353
Iter. 5: Coupled cluster CC2 energy : -107.2574618271504789
Iter. 6: Coupled cluster CC2 energy : -107.2575251932363614
Iter. 7: Coupled cluster CC2 energy : -107.2575352261254267
Iter. 8: Coupled cluster CC2 energy : -107.2575320812769348
Iter. 9: Coupled cluster CC2 energy : -107.2575320899842666
CC2 energy converged to within 0.10D-07 is -107.257532089984
Final 2-norm of the CC vector function: 4.50976090D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9690152946
Total MP2 energy: -107.2524146192
Total CC2 energy: -107.2575320900
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1894991460 5.1565340697
2 0.2351077586 6.3976075508
3 0.2386628556 6.4943466612
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.068032943969328
@@ 1 2 -107.022424331354202
@@ 1 3 -107.018869234354440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2048 %
Double Excitation Contribution : 8.7952 %
||T1||/||T2|| : 3.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.881368 |
| 1 1 | 2 2 | 30 | | -0.302063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.083384 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.078659 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.067558 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.092854 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.063591 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.092854 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.063591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.191002
Printed all double excitations greater than 0.059313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5639 %
Double Excitation Contribution : 8.4361 %
||T1||/||T2|| : 3.2945
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 | 57 | | -0.602101 |
| 2 2 | 2 1 | 58 | | 0.282985 |
| 3 3 | 1 1 | 72 | | 0.602101 |
| 3 3 | 2 1 | 73 | | -0.282985 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063921 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.077631 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.060210 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.060210 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063921 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.077631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2377 %
Double Excitation Contribution : 9.7623 %
||T1||/||T2|| : 3.0403
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 | 57 | | 0.613286 |
| 2 2 | 2 1 | 58 | | -0.258687 |
| 3 3 | 1 1 | 72 | | 0.613286 |
| 3 3 | 2 1 | 73 | | -0.258687 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.063773 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.077702 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.080719 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.066700 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.066700 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063773 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.077702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.189987
Printed all double excitations greater than 0.062489
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1881477715 5.1197612985
2 0.2317374017 6.3058954724
3 0.2344958635 6.3809570386
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.069384318486428
@@ 1 2 -107.025794688322691
@@ 1 3 -107.023036226437526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6396 %
Double Excitation Contribution (+/-): 1.2134 % / 2.1469 %
||T1||/||T2|| : 5.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.897596 |
| 1 1 | 2 2 | 30 | | -0.320219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.039164 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.043415 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.047152 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.043415 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.047152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196611
Printed all double excitations greater than 0.036663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0185 %
Double Excitation Contribution (+/-): 1.2401 % / 1.7414 %
||T1||/||T2|| : 5.7044
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 | 57 | | 0.606870 |
| 2 2 | 2 1 | 58 | | -0.300816 |
| 3 3 | 1 1 | 72 | | 0.606870 |
| 3 3 | 2 1 | 73 | | -0.300816 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.035950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8764 %
Double Excitation Contribution (+/-): 0.9418 % / 2.1819 %
||T1||/||T2|| : 5.5690
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 | 57 | | 0.615790 |
| 2 2 | 2 1 | 58 | | -0.293408 |
| 3 3 | 1 1 | 72 | | -0.615790 |
| 3 3 | 2 1 | 73 | | 0.293408 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.039978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035348
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1726927195 4.6992079415
2 0.2523235428 6.8660728682
3 0.2568219324 6.9884802752
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.084839370449743
@@ 2 2 -107.005208547189866
@@ 2 3 -107.000710157615032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9349 %
Double Excitation Contribution : 9.0651 %
||T1||/||T2|| : 3.1672
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 | 31 | | 0.878029 |
| 1 2 | 2 1 | 32 | | -0.305385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.068602 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070515 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.106321 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072401 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.092570 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | -0.068999 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.068640 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.063625 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | 0.060595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190720
Printed all double excitations greater than 0.060217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4074 %
Double Excitation Contribution : 8.5926 %
||T1||/||T2|| : 3.2616
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 | | 0.845155 |
| 2 1 | 2 2 | 17 | | -0.410933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 22 1 1 | 3 22 | 1347 | -0.059437 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.091021 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.061687 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.089133 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.061608 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | -0.074892 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.071539 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | 0.064665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191214
Printed all double excitations greater than 0.058626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4992 %
Double Excitation Contribution : 8.5008 %
||T1||/||T2|| : 3.2808
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 | 31 | | 0.250199 |
| 1 2 | 2 1 | 32 | | 0.767953 |
| 1 2 | 3 1 | 33 | | -0.440760 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.094574 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065880 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.079756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058312
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1723198131 4.6890606409
2 0.2515697943 6.8455623292
3 0.2542241817 6.9177918850
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.085212276898602
@@ 2 2 -107.005962295653134
@@ 2 3 -107.003307908237218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6365 %
Double Excitation Contribution (+/-): 1.0830 % / 2.2805 %
||T1||/||T2|| : 5.3601
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 | 31 | | 0.899586 |
| 1 2 | 2 1 | 32 | | -0.323525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.053651 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.037096 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.043651 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.047366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196608
Printed all double excitations greater than 0.036680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8057 %
Double Excitation Contribution (+/-): 1.0535 % / 2.1408 %
||T1||/||T2|| : 5.5051
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 | | 0.847477 |
| 2 1 | 2 2 | 17 | | -0.420809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.039709 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.044927 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.041103 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.044612 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.036149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.196780
Printed all double excitations greater than 0.035745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8286 %
Double Excitation Contribution (+/-): 1.0328 % / 2.1386 %
||T1||/||T2|| : 5.5255
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 | 31 | | 0.264461 |
| 1 2 | 2 1 | 32 | | 0.759931 |
| 1 2 | 3 1 | 33 | | -0.447379 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.043254 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.039251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035617
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1726927195 4.6992079415
2 0.2523235428 6.8660728682
3 0.2568219324 6.9884802752
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.084839370449757
@@ 3 2 -107.005208547189866
@@ 3 3 -107.000710157615060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9349 %
Double Excitation Contribution : 9.0651 %
||T1||/||T2|| : 3.1672
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 | 37 | | 0.878029 |
| 1 3 | 2 1 | 38 | | -0.305385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | 0.060595 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.092570 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.063625 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.068602 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070515 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.106321 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | -0.068999 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.068640 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190720
Printed all double excitations greater than 0.060217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4074 %
Double Excitation Contribution : 8.5926 %
||T1||/||T2|| : 3.2616
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 | | 0.845155 |
| 3 1 | 2 2 | 17 | | -0.410933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.089133 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.061608 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | 1362 | -0.059437 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.091021 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.061687 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | -0.074892 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.071539 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | 0.064665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191214
Printed all double excitations greater than 0.058626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4992 %
Double Excitation Contribution : 8.5008 %
||T1||/||T2|| : 3.2808
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 | 37 | | 0.250199 |
| 1 3 | 2 1 | 38 | | 0.767953 |
| 1 3 | 3 1 | 39 | | -0.440760 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.079756 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.094574 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058312
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1723198131 4.6890606409
2 0.2515697943 6.8455623292
3 0.2542241817 6.9177918850
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.085212276898616
@@ 3 2 -107.005962295653134
@@ 3 3 -107.003307908237232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6365 %
Double Excitation Contribution (+/-): 1.0830 % / 2.2805 %
||T1||/||T2|| : 5.3601
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 | 37 | | 0.899586 |
| 1 3 | 2 1 | 38 | | -0.323525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.047366 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.053651 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.037096 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.043651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196608
Printed all double excitations greater than 0.036680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8057 %
Double Excitation Contribution (+/-): 1.0535 % / 2.1408 %
||T1||/||T2|| : 5.5051
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 | | 0.847477 |
| 3 1 | 2 2 | 17 | | -0.420809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.044612 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.039709 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.044927 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.036149 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.041103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.196780
Printed all double excitations greater than 0.035745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8286 %
Double Excitation Contribution (+/-): 1.0328 % / 2.1386 %
||T1||/||T2|| : 5.5255
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 | 37 | | 0.264461 |
| 1 3 | 2 1 | 38 | | 0.759931 |
| 1 3 | 3 1 | 39 | | -0.447379 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.039251 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.043254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035617
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2351073657 6.3975968577
2 0.2364142366 6.4331586237
3 0.3108218334 8.4578923289
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.022424724317986
@@ 4 2 -107.021117853424244
@@ 4 3 -106.946710256605243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0678 %
Double Excitation Contribution : 8.9322 %
||T1||/||T2|| : 3.1930
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 | 28 | | 0.600376 |
| 2 3 | 2 1 | 29 | | -0.282177 |
| 3 2 | 1 1 | 13 | | 0.600558 |
| 3 2 | 2 1 | 14 | | -0.282266 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.064699 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.072784 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.072763 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.064681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190859
Printed all double excitations greater than 0.059774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3677 %
Double Excitation Contribution : 8.6323 %
||T1||/||T2|| : 3.2534
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 | 28 | | 0.603318 |
| 2 3 | 2 1 | 29 | | -0.280017 |
| 3 2 | 1 1 | 13 | | -0.603045 |
| 3 2 | 2 1 | 14 | | 0.279893 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064785 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.072414 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.072449 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.064816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8700 %
Double Excitation Contribution : 9.1300 %
||T1||/||T2|| : 3.1548
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 | 28 | | 0.292444 |
| 2 3 | 2 1 | 29 | | 0.591311 |
| 3 2 | 1 1 | 13 | | 0.292237 |
| 3 2 | 2 1 | 14 | | 0.590899 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.070750 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.062864 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.070803 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.062911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.190652
Printed all double excitations greater than 0.060432
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2344974372 6.3809998609
2 0.2361811763 6.4268167306
3 0.3106853572 8.4541786237
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.023034652749033
@@ 4 2 -107.021350913715324
@@ 4 3 -106.946846732764797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8763 %
Double Excitation Contribution (+/-): 0.9418 % / 2.1819 %
||T1||/||T2|| : 5.5690
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 | 28 | | 0.615746 |
| 2 3 | 2 1 | 29 | | -0.293376 |
| 3 2 | 1 1 | 13 | | 0.615852 |
| 3 2 | 2 1 | 14 | | -0.293427 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.036713 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.036706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7394 %
Double Excitation Contribution (+/-): 0.9685 % / 2.2921 %
||T1||/||T2|| : 5.4469
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 | 28 | | 0.620617 |
| 2 3 | 2 1 | 29 | | -0.288049 |
| 3 2 | 1 1 | 13 | | -0.620444 |
| 3 2 | 2 1 | 14 | | 0.287973 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037502 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196712
Printed all double excitations greater than 0.036115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4967 %
Double Excitation Contribution (+/-): 1.1361 % / 2.3673 %
||T1||/||T2|| : 5.2483
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 | 28 | | 0.305774 |
| 2 3 | 2 1 | 29 | | 0.606278 |
| 3 2 | 1 1 | 13 | | 0.305308 |
| 3 2 | 2 1 | 14 | | 0.605346 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008258 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014163 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010678 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.035815 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008563 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016588 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.025002 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012083 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012467 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010352 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010827 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008304 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008932 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.010532 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011373 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.027534 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011565 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018042 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018270 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011557 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012615 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.010507 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.011923 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.020771 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.023243 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.021153 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.023066 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.015326 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.016364 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.019433 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.020852 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.020507 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018334 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.028056 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.031777 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.007744 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.013671 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014565 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.020681 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.021995 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012154 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013267 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020698 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | -0.007695 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008721 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008845 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.011593 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.022856 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020537 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012103 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.012489 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010363 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010838 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008314 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008943 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010549 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011391 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013288 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020730 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008268 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014186 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.010520 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.011937 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.020805 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.023281 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.021187 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.023104 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.015350 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.016389 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.022883 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020572 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.035876 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008579 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016613 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.025040 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010695 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | -0.007706 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008735 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008860 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.011612 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.019463 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.020884 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011585 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018298 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012635 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012175 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.027575 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.020534 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018362 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.031831 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007758 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014587 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.022029 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018069 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.028104 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.013694 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011575 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.020713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196465
Printed all double excitations greater than 0.007487
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2575320899842666
Iter. 1: Coupled cluster CCSD energy : -107.2434950055987031
Iter. 2: Coupled cluster CCSD energy : -107.2468336549435008
Iter. 3: Coupled cluster CCSD energy : -107.2489629618306566
Iter. 4: Coupled cluster CCSD energy : -107.2487281588250028
Iter. 5: Coupled cluster CCSD energy : -107.2486092120589376
Iter. 6: Coupled cluster CCSD energy : -107.2485860577951655
Iter. 7: Coupled cluster CCSD energy : -107.2485729435359048
Iter. 8: Coupled cluster CCSD energy : -107.2485634775757433
Iter. 9: Coupled cluster CCSD energy : -107.2485647437907090
Iter. 10: Coupled cluster CCSD energy : -107.2485648672131049
Iter. 11: Coupled cluster CCSD energy : -107.2485651817771100
Iter. 12: Coupled cluster CCSD energy : -107.2485652289725664
Iter. 13: Coupled cluster CCSD energy : -107.2485651644666831
Iter. 14: Coupled cluster CCSD energy : -107.2485651161466791
Iter. 15: Coupled cluster CCSD energy : -107.2485651087823868
CCSD energy converged to within 0.10D-07 is -107.248565108782
Final 2-norm of the CC vector function: 1.90273692D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9690152946
Total RSTAR energy: -107.2575320900
Total CCSD energy: -107.2485651088
+--------------------------------------------+
! 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: 8890
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 0.2308238160 6.2810355433
2 0.2713272676 7.3831905254
3 0.2860396295 7.7835342577
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.017741292733874
@@ 1 2 -106.977237841178706
@@ 1 3 -106.962525479279137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1118 %
Double Excitation Contribution : 4.8882 %
||T1||/||T2|| : 4.4110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.876582 |
| 1 1 | 2 2 | 30 | | -0.346863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.053452 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.061596 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | 732 | 0.046510 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.063336 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.056772 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.050493 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.056772 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.050493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.044219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0752 %
Double Excitation Contribution : 4.9248 %
||T1||/||T2|| : 4.3938
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 | 57 | | -0.586523 |
| 2 2 | 2 1 | 58 | | 0.320989 |
| 3 3 | 1 1 | 72 | | 0.586523 |
| 3 3 | 2 1 | 73 | | -0.320989 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.054304 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | -0.045797 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.054304 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.045797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.195013
Printed all double excitations greater than 0.044384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9199 %
Double Excitation Contribution : 5.0801 %
||T1||/||T2|| : 4.3226
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 | 57 | | 0.622168 |
| 2 2 | 2 1 | 58 | | -0.270329 |
| 3 3 | 1 1 | 72 | | 0.622168 |
| 3 3 | 2 1 | 73 | | -0.270329 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.053440 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.047856 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.053440 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.047856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045078
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.2264368801 6.1616609436
2 0.2641352145 7.1874848047
3 0.2687729338 7.3136835674
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.022128228685659
@@ 1 2 -106.984429894298742
@@ 1 3 -106.979792174962640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3614 %
Double Excitation Contribution (+/-): 0.4702 % / 1.1684 %
||T1||/||T2|| : 7.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.870419 |
| 1 1 | 2 2 | 30 | | -0.364733 |
| 1 1 | 4 2 | 32 | | 0.228990 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.028971 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.031310 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.028372 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.028372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4823 %
Double Excitation Contribution (+/-): 0.5315 % / 0.9862 %
||T1||/||T2|| : 8.0553
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 | 57 | | 0.572807 |
| 2 2 | 2 1 | 58 | | -0.336110 |
| 3 3 | 1 1 | 72 | | 0.572807 |
| 3 3 | 2 1 | 73 | | -0.336110 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005159 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006586 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005719 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009184 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005285 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.007052 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.005260 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.005167 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.011315 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.012776 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.006725 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007897 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013036 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014828 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008735 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009754 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009864 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011533 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005868 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006777 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.013093 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.015843 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007657 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.009186 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.005159 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006586 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005719 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009184 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005285 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.007052 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.005260 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.005167 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.011315 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012776 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.006725 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007897 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.013036 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014828 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008735 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009754 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009864 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011533 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005868 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.006777 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.013093 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.015843 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007657 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.009186 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.005727 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.020038 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013590 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.005823 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021915 |
| 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.004946 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009791 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008160 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012017 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.006455 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.015821 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.013162 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018343 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.015905 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.009038 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.010272 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013992 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016601 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.013162 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.010651 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011815 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007741 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006013 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006250 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007620 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008934 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018343 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.015905 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011815 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007741 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009828 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.009038 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010272 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006013 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006250 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013992 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016601 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007620 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008934 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.005727 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.020038 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013590 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.005823 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021915 |
| 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | 0.004946 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009791 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008160 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012017 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.006455 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006909 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007454 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007454 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006909 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007454 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.004928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4087 %
Double Excitation Contribution (+/-): 0.3822 % / 1.2091 %
||T1||/||T2|| : 7.8640
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 | 57 | | 0.588655 |
| 2 2 | 2 1 | 58 | | -0.331643 |
| 3 3 | 1 1 | 72 | | -0.588655 |
| 3 3 | 2 1 | 73 | | 0.331643 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005126 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006974 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005735 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009572 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005357 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.005552 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.011207 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.013328 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.006227 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008006 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012986 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.015445 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008202 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009883 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009921 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011972 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005553 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006819 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.013268 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.016362 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007350 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.009146 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.005126 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006974 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005735 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009572 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005357 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.005552 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.011207 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.013328 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006227 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008006 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012986 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.015445 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008202 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009883 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.009921 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.011972 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | 0.005553 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | -0.006819 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.013268 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.016362 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.007350 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.009146 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006143 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.021089 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.014088 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006050 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022646 |
| 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.005081 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010055 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008185 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011959 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005854 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.018651 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.015424 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014469 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021793 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.005694 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008846 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.011282 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014132 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017512 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.015424 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.012165 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006880 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013535 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.005390 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007085 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007222 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009236 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.014469 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.021793 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006880 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013535 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010699 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.005694 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.008846 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.011282 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005390 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007085 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014132 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017512 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007222 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009236 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.006143 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.021089 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.014088 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.006050 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022646 |
| 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | -0.005081 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.010055 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008185 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011959 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.005854 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007117 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007666 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007564 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007117 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007564 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.005046
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2129936148 5.7958510861
2 0.2891111851 7.8671155360
3 0.2941643466 8.0046190573
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.035571494000280
@@ 2 2 -106.959453923723999
@@ 2 3 -106.954400762141660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9589 %
Double Excitation Contribution : 5.0411 %
||T1||/||T2|| : 4.3402
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 | 31 | | 0.874665 |
| 1 2 | 2 1 | 32 | | -0.349149 |
| 1 2 | 4 1 | 34 | | 0.204686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.072113 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067160 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.057068 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.048347 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.050821 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | 0.049009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194894
Printed all double excitations greater than 0.044905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1005 %
Double Excitation Contribution : 4.8995 %
||T1||/||T2|| : 4.4057
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 | | 0.821078 |
| 2 1 | 2 2 | 17 | | -0.467365 |
| 2 1 | 3 2 | 18 | | 0.208548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.055314 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.048278 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.053430 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.047739 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | -0.045756 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.054614 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | 0.058622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.044270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1183 %
Double Excitation Contribution : 4.8817 %
||T1||/||T2|| : 4.4141
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 | 31 | | 0.299845 |
| 1 2 | 2 1 | 32 | | 0.726089 |
| 1 2 | 3 1 | 33 | | -0.491936 |
| 1 2 | 6 1 | 36 | | 0.201909 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.060970 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058494 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.046639 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.044608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195057
Printed all double excitations greater than 0.044189
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2107020170 5.7334935380
2 0.2866570649 7.8003355293
3 0.2899720923 7.8905420142
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.037863091795316
@@ 2 2 -106.961908043890674
@@ 2 3 -106.958593016465244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3260 %
Double Excitation Contribution (+/-): 0.4304 % / 1.2436 %
||T1||/||T2|| : 7.6639
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 | 31 | | 0.875393 |
| 1 2 | 2 1 | 32 | | -0.372749 |
| 1 2 | 4 1 | 34 | | 0.227009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.035363 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.033484 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.028714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3979 %
Double Excitation Contribution (+/-): 0.4099 % / 1.1923 %
||T1||/||T2|| : 7.8369
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 | | 0.799387 |
| 2 1 | 2 2 | 17 | | -0.473961 |
| 2 1 | 3 2 | 18 | | 0.222108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.026066 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.026127 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.026256 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.028603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3894 %
Double Excitation Contribution (+/-): 0.4090 % / 1.2017 %
||T1||/||T2|| : 7.8159
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 | 31 | | 0.322948 |
| 1 2 | 2 1 | 32 | | 0.692250 |
| 1 2 | 3 1 | 33 | | -0.488385 |
| 1 2 | 6 1 | 36 | | 0.228451 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.027057 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025382
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2129936148 5.7958510861
2 0.2891111851 7.8671155360
3 0.2941643466 8.0046190573
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.035571494000280
@@ 3 2 -106.959453923723999
@@ 3 3 -106.954400762141660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9589 %
Double Excitation Contribution : 5.0411 %
||T1||/||T2|| : 4.3402
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 | 37 | | 0.874665 |
| 1 3 | 2 1 | 38 | | -0.349149 |
| 1 3 | 4 1 | 40 | | 0.204686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | 0.049009 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.057068 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.050821 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.072113 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.048347 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194894
Printed all double excitations greater than 0.044905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1005 %
Double Excitation Contribution : 4.8995 %
||T1||/||T2|| : 4.4057
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 | | 0.821078 |
| 3 1 | 2 2 | 17 | | -0.467365 |
| 3 1 | 3 2 | 18 | | 0.208548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.053430 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.047739 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.055314 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.048278 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | -0.045756 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.054614 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | 0.058622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.044270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1183 %
Double Excitation Contribution : 4.8817 %
||T1||/||T2|| : 4.4141
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 | 37 | | 0.299845 |
| 1 3 | 2 1 | 38 | | 0.726089 |
| 1 3 | 3 1 | 39 | | -0.491936 |
| 1 3 | 6 1 | 42 | | 0.201909 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.046639 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.044608 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.060970 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195057
Printed all double excitations greater than 0.044189
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2107020170 5.7334935380
2 0.2866570649 7.8003355293
3 0.2899720923 7.8905420142
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.037863091795330
@@ 3 2 -106.961908043890674
@@ 3 3 -106.958593016465244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3260 %
Double Excitation Contribution (+/-): 0.4304 % / 1.2436 %
||T1||/||T2|| : 7.6639
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 | 37 | | 0.875393 |
| 1 3 | 2 1 | 38 | | -0.372749 |
| 1 3 | 4 1 | 40 | | 0.227009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.028714 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.035363 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.033484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3979 %
Double Excitation Contribution (+/-): 0.4099 % / 1.1923 %
||T1||/||T2|| : 7.8369
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 | | 0.799387 |
| 3 1 | 2 2 | 17 | | -0.473961 |
| 3 1 | 3 2 | 18 | | 0.222108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.026127 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.026066 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.026256 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.028603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3894 %
Double Excitation Contribution (+/-): 0.4090 % / 1.2017 %
||T1||/||T2|| : 7.8159
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 | 37 | | 0.322948 |
| 1 3 | 2 1 | 38 | | 0.692250 |
| 1 3 | 3 1 | 39 | | -0.488385 |
| 1 3 | 6 1 | 42 | | 0.228451 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.027057 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025382
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.2713270872 7.3831856166
2 0.2725380974 7.4161388790
3 0.3537830724 9.6269271098
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.977238021574095
@@ 4 2 -106.976027011426638
@@ 4 3 -106.894782036393281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8952 %
Double Excitation Contribution : 5.1048 %
||T1||/||T2|| : 4.3115
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 | 28 | | 0.585968 |
| 2 3 | 2 1 | 29 | | -0.320675 |
| 3 2 | 1 1 | 13 | | 0.585968 |
| 3 2 | 2 1 | 14 | | -0.320675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.045316 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.048464 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.048464 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.045316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1171 %
Double Excitation Contribution : 4.8829 %
||T1||/||T2|| : 4.4136
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 | 28 | | 0.587913 |
| 2 3 | 2 1 | 29 | | -0.319641 |
| 3 2 | 1 1 | 13 | | -0.587910 |
| 3 2 | 2 1 | 14 | | 0.319639 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.045267 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.047613 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.047614 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.045268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.195056
Printed all double excitations greater than 0.044194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0762 %
Double Excitation Contribution : 4.9238 %
||T1||/||T2|| : 4.3943
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 | 28 | | 0.349836 |
| 2 3 | 2 1 | 29 | | 0.573021 |
| 3 2 | 1 1 | 13 | | 0.349727 |
| 3 2 | 2 1 | 14 | | 0.572841 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.046819 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.046834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044379
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.2687727347 7.3136781478
2 0.2721866416 7.4065752820
3 0.3531496707 9.6096913719
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.979792374129573
@@ 4 2 -106.976378467160302
@@ 4 3 -106.895415438123749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4088 %
Double Excitation Contribution (+/-): 0.3823 % / 1.2090 %
||T1||/||T2|| : 7.8641
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 | 28 | | 0.588676 |
| 2 3 | 2 1 | 29 | | -0.331588 |
| 3 2 | 1 1 | 13 | | 0.588674 |
| 3 2 | 2 1 | 14 | | -0.331589 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007117 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007117 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007565 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007667 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007667 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007565 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.005553 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014328 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006049 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022739 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | (-) 5195 | -0.005050 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008299 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013022 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008474 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012091 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005924 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005884 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011208 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013326 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012987 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015446 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009923 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011973 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.013270 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.016362 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009666 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014471 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019176 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008846 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.011042 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014133 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017419 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006226 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008005 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008201 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009880 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005553 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006817 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.007349 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.009142 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005519 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006876 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010560 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005389 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006792 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007220 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009094 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.005127 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006974 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005736 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009573 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005127 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006974 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005736 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009573 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010356 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.011897 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023708 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.005750 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005356 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.005264 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.006645 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.005553 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011208 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013326 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012987 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015446 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009923 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011973 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.013270 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.016362 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.011897 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023708 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.005750 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014328 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006049 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022739 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | (-) 6500 | -0.005050 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006226 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008005 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008201 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009880 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.005553 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006817 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005264 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.006645 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013021 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008474 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012091 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005923 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005884 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008299 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005356 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.007349 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.009142 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009666 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019176 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011042 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017419 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010356 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005519 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010560 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006792 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009094 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014471 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006876 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008846 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005389 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014133 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.005046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3419 %
Double Excitation Contribution (+/-): 0.3923 % / 1.2659 %
||T1||/||T2|| : 7.7012
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 | 28 | | 0.597214 |
| 2 3 | 2 1 | 29 | | -0.325215 |
| 3 2 | 1 1 | 13 | | -0.597228 |
| 3 2 | 2 1 | 14 | | 0.325222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007242 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007242 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007707 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007707 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007707 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007707 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.005628 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014634 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.006167 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.023140 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.008570 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013343 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008427 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011923 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | -0.006462 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005441 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.011329 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.013475 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013104 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015599 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.010024 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.012105 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.013416 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.016553 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.009950 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015118 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019590 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009188 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011160 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014564 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017591 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.006071 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007824 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008000 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009650 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.005404 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.006646 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007156 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008914 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.005640 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007058 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010527 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005551 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.006650 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007249 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008819 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.005200 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007081 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005808 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009699 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.005200 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007081 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005808 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009699 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012279 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.013043 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024574 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.006035 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005239 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007157 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.007585 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.005627 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011329 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013475 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013104 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015599 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.010024 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.012105 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.013416 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.016553 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013043 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024573 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.006035 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014633 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006167 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023140 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006071 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007824 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008000 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009649 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.005404 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006646 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007157 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007584 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013343 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008427 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011923 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.006461 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005441 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008571 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005238 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.007156 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008914 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009950 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019589 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011160 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017590 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012278 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005640 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010527 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006650 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008819 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015118 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007058 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009188 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005550 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014563 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.005151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3201 %
Double Excitation Contribution (+/-): 0.4343 % / 1.2456 %
||T1||/||T2|| : 7.6503
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 | 28 | | 0.366457 |
| 2 3 | 2 1 | 29 | | 0.573787 |
| 3 2 | 1 1 | 13 | | 0.366739 |
| 3 2 | 2 1 | 14 | | 0.574257 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006947 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006941 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007401 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007464 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007458 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007395 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008620 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014946 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.023097 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.005635 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.014137 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.005870 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022021 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006956 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007759 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007226 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008454 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006211 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007415 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008467 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010376 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013050 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.007044 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011524 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012273 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005263 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006408 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009655 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011629 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.005435 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.010732 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.013127 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012815 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.015563 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009699 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.011772 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.013041 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.016143 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009983 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008815 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.014670 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.018678 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008763 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.011013 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013600 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016848 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006052 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006057 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006461 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.008356 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015216 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.006786 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005636 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009410 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.011572 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011104 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.006951 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.007753 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007221 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008448 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006206 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007410 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008460 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010368 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.008351 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015204 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008613 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014934 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.005431 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.010723 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.013117 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012804 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.015551 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009691 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.011762 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.011564 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.011094 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.023078 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.005630 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.014125 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.005865 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022003 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.006780 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005632 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009402 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.013030 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.016130 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.007038 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012263 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006403 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011619 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006456 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013039 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009975 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.008807 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.018662 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.011004 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016834 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011515 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.014657 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005259 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008755 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009648 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.005184
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2485651087823868
Iter. 1: Coupled cluster CC3 energy : -107.2584086988932484
Iter. 2: Coupled cluster CC3 energy : -107.2576875120220024
Iter. 3: Coupled cluster CC3 energy : -107.2578265371246431
Iter. 4: Coupled cluster CC3 energy : -107.2579253923597093
Iter. 5: Coupled cluster CC3 energy : -107.2579451893679590
Iter. 6: Coupled cluster CC3 energy : -107.2579345742069421
Iter. 7: Coupled cluster CC3 energy : -107.2579349436101950
Iter. 8: Coupled cluster CC3 energy : -107.2579363271371165
Iter. 9: Coupled cluster CC3 energy : -107.2579360046727146
Iter. 10: Coupled cluster CC3 energy : -107.2579361290785442
Iter. 11: Coupled cluster CC3 energy : -107.2579361626722374
Iter. 12: Coupled cluster CC3 energy : -107.2579361249925398
Iter. 13: Coupled cluster CC3 energy : -107.2579361252272463
CC3 energy converged to within 0.10D-07 is -107.257936125227
Final 2-norm of the CC vector function: 2.29593312D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9690152946
Total RSTAR energy: -107.2485651088
Total CC3 energy: -107.2579361252
+--------------------------------------------+
! 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: 8890
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= 0.286040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254768110 6.1355361349
2 0.2687874125 7.3140775534
3 0.2788463194 7.5877943337
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.032459314214677
@@ 1 2 -106.989148712687523
@@ 1 3 -106.979089805792981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8808 %
Double Excitation Contribution : 10.1192 %
||T1||/||T2|| : 2.9803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.854616 |
| 1 1 | 2 2 | 30 | | -0.332206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.089650 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.086704 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.067819 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.101515 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.101515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.189611
Printed all double excitations greater than 0.063621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8542 %
Double Excitation Contribution : 9.1458 %
||T1||/||T2|| : 3.1518
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 | 57 | | -0.571573 |
| 2 2 | 2 1 | 58 | | 0.317663 |
| 3 3 | 1 1 | 72 | | 0.571573 |
| 3 3 | 2 1 | 73 | | -0.317663 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065159 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.081567 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065159 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.081567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.190635
Printed all double excitations greater than 0.060484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8865 %
Double Excitation Contribution : 11.1135 %
||T1||/||T2|| : 2.8281
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 | 57 | | 0.594233 |
| 2 2 | 2 1 | 58 | | -0.280220 |
| 3 3 | 1 1 | 72 | | 0.594233 |
| 3 3 | 2 1 | 73 | | -0.280220 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.066765 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.082846 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.083416 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.073749 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.073749 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.066765 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.082846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.188559
Printed all double excitations greater than 0.066674
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= 0.278846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225510 6.136440
2 0.268806 7.314581
3 0.278895 7.589117
Converged root to diff. -0.000049 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.979041197605213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9211 %
Double Excitation Contribution : 10.0789 %
||T1||/||T2|| : 2.9869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.854821 |
| 1 1 | 2 2 | 30 | | -0.332247 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.089418 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.086578 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.067822 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.101240 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.101240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.189653
Printed all double excitations greater than 0.063495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8809 %
Double Excitation Contribution : 9.1191 %
||T1||/||T2|| : 3.1569
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 | 57 | | -0.571641 |
| 2 2 | 2 1 | 58 | | 0.317746 |
| 3 3 | 1 1 | 72 | | 0.571641 |
| 3 3 | 2 1 | 73 | | -0.317746 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064991 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.081420 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064991 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.081420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.190663
Printed all double excitations greater than 0.060396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9332 %
Double Excitation Contribution : 11.0668 %
||T1||/||T2|| : 2.8348
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 | 57 | | 0.594390 |
| 2 2 | 2 1 | 58 | | -0.280281 |
| 3 3 | 1 1 | 72 | | 0.594390 |
| 3 3 | 2 1 | 73 | | -0.280281 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.066565 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.082671 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.083068 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.073547 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.073547 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.066565 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.082671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.188609
Printed all double excitations greater than 0.066534
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= 0.268806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225562 6.137845
2 0.268832 7.315280
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.989104538340698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9756 %
Double Excitation Contribution : 10.0244 %
||T1||/||T2|| : 2.9959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.855095 |
| 1 1 | 2 2 | 30 | | -0.332336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.089101 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.086410 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.067828 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.100857 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.100857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.189711
Printed all double excitations greater than 0.063323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9178 %
Double Excitation Contribution : 9.0822 %
||T1||/||T2|| : 3.1639
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 | 57 | | -0.571753 |
| 2 2 | 2 1 | 58 | | 0.317822 |
| 3 3 | 1 1 | 72 | | 0.571753 |
| 3 3 | 2 1 | 73 | | -0.317822 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064760 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.081217 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064760 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.081217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.190702
Printed all double excitations greater than 0.060273
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225780 6.143789
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225780 6.143782
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.032156277054426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1982 %
Double Excitation Contribution : 9.8018 %
||T1||/||T2|| : 3.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.855961 |
| 1 1 | 2 2 | 30 | | -0.333124 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.087793 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.085699 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.067839 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.099250 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.099250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.189945
Printed all double excitations greater than 0.062616
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.268773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2227477289 6.0612740341
2 0.2634268410 7.1682089820
3 0.2672115849 7.2711971027
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.035188396285335
@@ 1 2 -106.994509284213933
@@ 1 3 -106.990724540304981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2298 %
Double Excitation Contribution (+/-): 1.3523 % / 2.4179 %
||T1||/||T2|| : 5.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.868255 |
| 1 1 | 2 2 | 30 | | -0.353925 |
| 1 1 | 4 2 | 32 | | 0.219507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.041532 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.046950 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.051028 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.046950 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.051028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196194
Printed all double excitations greater than 0.038834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8993 %
Double Excitation Contribution (+/-): 1.3537 % / 1.7470 %
||T1||/||T2|| : 5.5903
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 | 57 | | 0.571369 |
| 2 2 | 2 1 | 58 | | -0.335683 |
| 3 3 | 1 1 | 72 | | 0.571369 |
| 3 3 | 2 1 | 73 | | -0.335683 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.036307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.035218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7541 %
Double Excitation Contribution (+/-): 0.8426 % / 2.4033 %
||T1||/||T2|| : 5.4597
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 | 57 | | 0.583664 |
| 2 2 | 2 1 | 58 | | -0.331127 |
| 3 3 | 1 1 | 72 | | -0.583664 |
| 3 3 | 2 1 | 73 | | 0.331127 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.038965 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.036967 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.036967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036033
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= 0.267212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222755 6.061478
2 0.263411 7.167773
3 0.267195 7.270757
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.990740713283955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2333 %
Double Excitation Contribution (+/-): 1.3508 % / 2.4159 %
||T1||/||T2|| : 5.0546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.868277 |
| 1 1 | 2 2 | 30 | | -0.353914 |
| 1 1 | 4 2 | 32 | | 0.219527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.041516 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.046922 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.050999 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.046922 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.050999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8993 %
Double Excitation Contribution (+/-): 1.3537 % / 1.7470 %
||T1||/||T2|| : 5.5903
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 | 57 | | 0.571368 |
| 2 2 | 2 1 | 58 | | -0.335682 |
| 3 3 | 1 1 | 72 | | 0.571368 |
| 3 3 | 2 1 | 73 | | -0.335682 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.036307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.035217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7541 %
Double Excitation Contribution (+/-): 0.8426 % / 2.4033 %
||T1||/||T2|| : 5.4597
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 | 57 | | 0.583664 |
| 2 2 | 2 1 | 58 | | -0.331127 |
| 3 3 | 1 1 | 72 | | -0.583664 |
| 3 3 | 2 1 | 73 | | 0.331127 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.038965 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.036967 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.036967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036033
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= 0.263411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222777 6.062079
2 0.263441 7.168585
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.994495483370216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2423 %
Double Excitation Contribution (+/-): 1.3469 % / 2.4108 %
||T1||/||T2|| : 5.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.868322 |
| 1 1 | 2 2 | 30 | | -0.353914 |
| 1 1 | 4 2 | 32 | | 0.219535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.041481 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.046847 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.050925 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.046847 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.050925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196206
Printed all double excitations greater than 0.038769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9070 %
Double Excitation Contribution (+/-): 1.3496 % / 1.7434 %
||T1||/||T2|| : 5.5975
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 | 57 | | 0.571407 |
| 2 2 | 2 1 | 58 | | -0.335678 |
| 3 3 | 1 1 | 72 | | 0.571407 |
| 3 3 | 2 1 | 73 | | -0.335678 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.036211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035174
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222914 6.065789
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222915 6.065830
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.035020953387004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3345 %
Double Excitation Contribution (+/-): 1.3042 % / 2.3613 %
||T1||/||T2|| : 5.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.868506 |
| 1 1 | 2 2 | 30 | | -0.354332 |
| 1 1 | 4 2 | 32 | | 0.220026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.041142 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.046028 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.050158 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.046028 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.050158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038291
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.294164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2084288143 5.6716365470
2 0.2859528415 7.7811726347
3 0.2920941994 7.9482874843
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.049507310903650
@@ 2 2 -106.971983283772971
@@ 2 3 -106.965841925868006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7153 %
Double Excitation Contribution : 10.2847 %
||T1||/||T2|| : 2.9535
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 | 31 | | 0.850849 |
| 1 2 | 2 1 | 32 | | -0.335714 |
| 1 2 | 4 1 | 34 | | 0.198278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.065065 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069373 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.113728 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072904 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064482 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.101700 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | -0.075608 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.074173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189436
Printed all double excitations greater than 0.064139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6042 %
Double Excitation Contribution : 9.3958 %
||T1||/||T2|| : 3.1053
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 | | 0.799638 |
| 2 1 | 2 2 | 17 | | -0.461773 |
| 2 1 | 3 2 | 18 | | 0.199833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092862 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.091476 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | -0.073240 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.075048 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | 0.062800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190372
Printed all double excitations greater than 0.061305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6139 %
Double Excitation Contribution : 9.3861 %
||T1||/||T2|| : 3.1071
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 | 31 | | 0.281798 |
| 1 2 | 2 1 | 32 | | 0.711188 |
| 1 2 | 3 1 | 33 | | -0.480774 |
| 1 2 | 6 1 | 36 | | 0.195054 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.092392 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063691 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.079381 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | 2811 | 0.061813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.190383
Printed all double excitations greater than 0.061273
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= 0.292094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208442 5.671982
2 0.285963 7.781437
3 0.292102 7.948496
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.965834280623142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7261 %
Double Excitation Contribution : 10.2739 %
||T1||/||T2|| : 2.9552
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 | 31 | | 0.850895 |
| 1 2 | 2 1 | 32 | | -0.335757 |
| 1 2 | 4 1 | 34 | | 0.198275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.065007 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069313 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.113654 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072897 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064427 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.101629 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | -0.075550 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.074135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.189448
Printed all double excitations greater than 0.064106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6126 %
Double Excitation Contribution : 9.3874 %
||T1||/||T2|| : 3.1069
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 | | 0.799680 |
| 2 1 | 2 2 | 17 | | -0.461795 |
| 2 1 | 3 2 | 18 | | 0.199820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092804 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.091416 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | -0.073196 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.075017 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | 0.062793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6228 %
Double Excitation Contribution : 9.3772 %
||T1||/||T2|| : 3.1087
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 | 31 | | 0.281852 |
| 1 2 | 2 1 | 32 | | 0.711224 |
| 1 2 | 3 1 | 33 | | -0.480781 |
| 1 2 | 6 1 | 36 | | 0.195042 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.092340 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063685 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.079330 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | 2811 | 0.061779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.190392
Printed all double excitations greater than 0.061245
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= 0.285963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208465 5.672623
2 0.285978 7.781857
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.971958132594594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7584 %
Double Excitation Contribution : 10.2416 %
||T1||/||T2|| : 2.9604
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 | 31 | | 0.851051 |
| 1 2 | 2 1 | 32 | | -0.335818 |
| 1 2 | 4 1 | 34 | | 0.198293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.064821 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069148 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.113446 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072905 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064218 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.101386 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | -0.075350 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.074024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.189482
Printed all double excitations greater than 0.064005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6382 %
Double Excitation Contribution : 9.3618 %
||T1||/||T2|| : 3.1115
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 | | 0.799805 |
| 2 1 | 2 2 | 17 | | -0.461849 |
| 2 1 | 3 2 | 18 | | 0.199832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092615 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.091221 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | -0.073058 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.074937 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | 0.062799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190408
Printed all double excitations greater than 0.061194
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208788 5.681410
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208787 5.681395
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.049148690600006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1338 %
Double Excitation Contribution : 9.8662 %
||T1||/||T2|| : 3.0225
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 | 31 | | 0.852698 |
| 1 2 | 2 1 | 32 | | -0.336826 |
| 1 2 | 4 1 | 34 | | 0.198932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.067183 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.111017 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072849 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.098593 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | -0.073060 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.072698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.189878
Printed all double excitations greater than 0.062821
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.289972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2071055830 5.6356295900
2 0.2844340594 7.7398444723
3 0.2885610108 7.8521445317
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.050830542264663
@@ 2 2 -106.973502065844855
@@ 2 3 -106.969375114470282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2165 %
Double Excitation Contribution (+/-): 1.1287 % / 2.6547 %
||T1||/||T2|| : 5.0429
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 | 31 | | 0.870746 |
| 1 2 | 2 1 | 32 | | -0.360336 |
| 1 2 | 4 1 | 34 | | 0.218952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.057334 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.047584 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.051939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6175 %
Double Excitation Contribution (+/-): 1.0067 % / 2.3758 %
||T1||/||T2|| : 5.3445
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 | | 0.804989 |
| 2 1 | 2 2 | 17 | | -0.478012 |
| 2 1 | 3 2 | 18 | | 0.215999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037712 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045724 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.042032 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045904 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.037451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5900 %
Double Excitation Contribution (+/-): 1.0227 % / 2.3872 %
||T1||/||T2|| : 5.3222
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 | 31 | | 0.306814 |
| 1 2 | 2 1 | 32 | | 0.700185 |
| 1 2 | 3 1 | 33 | | -0.488465 |
| 1 2 | 4 1 | 34 | | -0.202782 |
| 1 2 | 6 1 | 36 | | 0.224870 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042886 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.039204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196560
Printed all double excitations greater than 0.036932
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= 0.288561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207089 5.635191
2 0.284419 7.739434
3 0.288569 7.852372
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.969366772729074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2167 %
Double Excitation Contribution (+/-): 1.1287 % / 2.6547 %
||T1||/||T2|| : 5.0430
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 | 31 | | 0.870738 |
| 1 2 | 2 1 | 32 | | -0.360359 |
| 1 2 | 4 1 | 34 | | 0.218956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.057331 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.047582 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.051937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6175 %
Double Excitation Contribution (+/-): 1.0067 % / 2.3758 %
||T1||/||T2|| : 5.3445
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 | | 0.804888 |
| 2 1 | 2 2 | 17 | | -0.477964 |
| 2 1 | 3 2 | 18 | | 0.215976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037707 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045717 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.042026 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045897 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.037445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5927 %
Double Excitation Contribution (+/-): 1.0218 % / 2.3856 %
||T1||/||T2|| : 5.3243
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 | 31 | | 0.306894 |
| 1 2 | 2 1 | 32 | | 0.700227 |
| 1 2 | 3 1 | 33 | | -0.488482 |
| 1 2 | 4 1 | 34 | | -0.202808 |
| 1 2 | 6 1 | 36 | | 0.224888 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042872 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.039186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196563
Printed all double excitations greater than 0.036918
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= 0.284419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207127 5.636200
2 0.284456 7.740434
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.973480391890902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2293 %
Double Excitation Contribution (+/-): 1.1243 % / 2.6464 %
||T1||/||T2|| : 5.0518
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 | 31 | | 0.870791 |
| 1 2 | 2 1 | 32 | | -0.360394 |
| 1 2 | 4 1 | 34 | | 0.218959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.057233 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.047466 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.051826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196193
Printed all double excitations greater than 0.038836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6270 %
Double Excitation Contribution (+/-): 1.0034 % / 2.3695 %
||T1||/||T2|| : 5.3523
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 | | 0.804951 |
| 2 1 | 2 2 | 17 | | -0.477971 |
| 2 1 | 3 2 | 18 | | 0.215947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037629 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045636 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.041943 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045815 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.037400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036731
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207401 5.643672
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207404 5.643755
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.050531944002202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3932 %
Double Excitation Contribution (+/-): 1.0665 % / 2.5403 %
||T1||/||T2|| : 5.1696
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 | 31 | | 0.871237 |
| 1 2 | 2 1 | 32 | | -0.361139 |
| 1 2 | 4 1 | 34 | | 0.219599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.055913 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.045897 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.050360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196360
Printed all double excitations greater than 0.037983
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.294164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2084288143 5.6716365470
2 0.2859528415 7.7811726347
3 0.2920941994 7.9482874843
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.049507310903650
@@ 3 2 -106.971983283772971
@@ 3 3 -106.965841925868006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7153 %
Double Excitation Contribution : 10.2847 %
||T1||/||T2|| : 2.9535
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 | 37 | | 0.850849 |
| 1 3 | 2 1 | 38 | | -0.335714 |
| 1 3 | 4 1 | 40 | | 0.198278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064482 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.101700 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.065065 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069373 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.113728 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | -0.075608 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.074173 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189436
Printed all double excitations greater than 0.064139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6042 %
Double Excitation Contribution : 9.3958 %
||T1||/||T2|| : 3.1053
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 | | 0.799638 |
| 3 1 | 2 2 | 17 | | -0.461773 |
| 3 1 | 3 2 | 18 | | 0.199833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.091476 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092862 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | -0.073240 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.075048 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | 0.062800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190372
Printed all double excitations greater than 0.061305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6139 %
Double Excitation Contribution : 9.3861 %
||T1||/||T2|| : 3.1071
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 | 37 | | 0.281798 |
| 1 3 | 2 1 | 38 | | 0.711188 |
| 1 3 | 3 1 | 39 | | -0.480774 |
| 1 3 | 6 1 | 42 | | 0.195054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 25 1 2 | 14 53 | 3342 | 0.061813 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.079381 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.092392 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.190383
Printed all double excitations greater than 0.061273
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= 0.292094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208442 5.671982
2 0.285963 7.781437
3 0.292102 7.948496
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.965834280623142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7261 %
Double Excitation Contribution : 10.2739 %
||T1||/||T2|| : 2.9552
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 | 37 | | 0.850895 |
| 1 3 | 2 1 | 38 | | -0.335757 |
| 1 3 | 4 1 | 40 | | 0.198275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064427 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.101629 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.065007 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069313 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.113654 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | -0.075550 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.074135 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.189448
Printed all double excitations greater than 0.064106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6126 %
Double Excitation Contribution : 9.3874 %
||T1||/||T2|| : 3.1069
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 | | 0.799680 |
| 3 1 | 2 2 | 17 | | -0.461795 |
| 3 1 | 3 2 | 18 | | 0.199820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.091416 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092804 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | -0.073196 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.075017 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | 0.062793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6228 %
Double Excitation Contribution : 9.3772 %
||T1||/||T2|| : 3.1087
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 | 37 | | 0.281852 |
| 1 3 | 2 1 | 38 | | 0.711224 |
| 1 3 | 3 1 | 39 | | -0.480781 |
| 1 3 | 6 1 | 42 | | 0.195042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 25 1 2 | 14 53 | 3342 | 0.061779 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.079330 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.092340 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.190392
Printed all double excitations greater than 0.061245
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= 0.285963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208465 5.672623
2 0.285978 7.781857
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.971958132594594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7584 %
Double Excitation Contribution : 10.2416 %
||T1||/||T2|| : 2.9604
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 | 37 | | 0.851051 |
| 1 3 | 2 1 | 38 | | -0.335818 |
| 1 3 | 4 1 | 40 | | 0.198293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064218 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.101386 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.064821 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069148 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.113446 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | -0.075350 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.074024 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.189482
Printed all double excitations greater than 0.064005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6382 %
Double Excitation Contribution : 9.3618 %
||T1||/||T2|| : 3.1115
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 | | 0.799805 |
| 3 1 | 2 2 | 17 | | -0.461849 |
| 3 1 | 3 2 | 18 | | 0.199832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.091221 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092615 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | -0.073058 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.074937 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | 0.062799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190408
Printed all double excitations greater than 0.061194
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208788 5.681410
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208787 5.681395
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.049148690600006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1338 %
Double Excitation Contribution : 9.8662 %
||T1||/||T2|| : 3.0225
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 | 37 | | 0.852698 |
| 1 3 | 2 1 | 38 | | -0.336826 |
| 1 3 | 4 1 | 40 | | 0.198932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.098593 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.067183 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.111017 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | -0.073060 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.072698 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.189878
Printed all double excitations greater than 0.062821
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.289972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2071055830 5.6356295900
2 0.2844340594 7.7398444723
3 0.2885610108 7.8521445317
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.050830542264649
@@ 3 2 -106.973502065844855
@@ 3 3 -106.969375114470267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2165 %
Double Excitation Contribution (+/-): 1.1287 % / 2.6547 %
||T1||/||T2|| : 5.0429
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 | 37 | | 0.870746 |
| 1 3 | 2 1 | 38 | | -0.360336 |
| 1 3 | 4 1 | 40 | | 0.218952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.051939 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.057334 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.047584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6175 %
Double Excitation Contribution (+/-): 1.0067 % / 2.3758 %
||T1||/||T2|| : 5.3445
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 | | 0.804989 |
| 3 1 | 2 2 | 17 | | -0.478012 |
| 3 1 | 3 2 | 18 | | 0.215999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045904 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037712 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045724 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.037451 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.042032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5900 %
Double Excitation Contribution (+/-): 1.0227 % / 2.3872 %
||T1||/||T2|| : 5.3222
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 | 37 | | 0.306814 |
| 1 3 | 2 1 | 38 | | 0.700185 |
| 1 3 | 3 1 | 39 | | -0.488465 |
| 1 3 | 4 1 | 40 | | -0.202782 |
| 1 3 | 6 1 | 42 | | 0.224870 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.039204 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196560
Printed all double excitations greater than 0.036932
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= 0.288561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207089 5.635191
2 0.284419 7.739434
3 0.288569 7.852372
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.969366772729060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2167 %
Double Excitation Contribution (+/-): 1.1287 % / 2.6547 %
||T1||/||T2|| : 5.0430
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 | 37 | | 0.870738 |
| 1 3 | 2 1 | 38 | | -0.360359 |
| 1 3 | 4 1 | 40 | | 0.218956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.051937 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.057331 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.047582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6175 %
Double Excitation Contribution (+/-): 1.0067 % / 2.3758 %
||T1||/||T2|| : 5.3445
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 | | 0.804888 |
| 3 1 | 2 2 | 17 | | -0.477964 |
| 3 1 | 3 2 | 18 | | 0.215976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045897 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037707 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045717 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.037445 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.042026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5927 %
Double Excitation Contribution (+/-): 1.0218 % / 2.3856 %
||T1||/||T2|| : 5.3243
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 | 37 | | 0.306894 |
| 1 3 | 2 1 | 38 | | 0.700227 |
| 1 3 | 3 1 | 39 | | -0.488482 |
| 1 3 | 4 1 | 40 | | -0.202808 |
| 1 3 | 6 1 | 42 | | 0.224888 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.039186 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196563
Printed all double excitations greater than 0.036918
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= 0.284419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207127 5.636200
2 0.284456 7.740434
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.973480391890902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2293 %
Double Excitation Contribution (+/-): 1.1243 % / 2.6464 %
||T1||/||T2|| : 5.0518
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 | 37 | | 0.870791 |
| 1 3 | 2 1 | 38 | | -0.360394 |
| 1 3 | 4 1 | 40 | | 0.218959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.051826 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.057233 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.047466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196193
Printed all double excitations greater than 0.038836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6270 %
Double Excitation Contribution (+/-): 1.0034 % / 2.3695 %
||T1||/||T2|| : 5.3523
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 | | 0.804951 |
| 3 1 | 2 2 | 17 | | -0.477971 |
| 3 1 | 3 2 | 18 | | 0.215947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045815 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037629 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045636 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.037400 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.041943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036731
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207401 5.643672
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207404 5.643755
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.050531944002188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3932 %
Double Excitation Contribution (+/-): 1.0665 % / 2.5403 %
||T1||/||T2|| : 5.1696
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 | 37 | | 0.871237 |
| 1 3 | 2 1 | 38 | | -0.361139 |
| 1 3 | 4 1 | 40 | | 0.219599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.050360 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.055913 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.045897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196360
Printed all double excitations greater than 0.037983
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.353783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2685929078 7.3087848114
2 0.2699277222 7.3451069566
3 0.3506061212 9.5404778701
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.989343217384302
@@ 4 2 -106.988008403068136
@@ 4 3 -106.907330004034847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1033 %
Double Excitation Contribution : 9.8967 %
||T1||/||T2|| : 3.0174
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 | 28 | | 0.569081 |
| 2 3 | 2 1 | 29 | | -0.316608 |
| 3 2 | 1 1 | 13 | | 0.569080 |
| 3 2 | 2 1 | 14 | | -0.316608 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.067593 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.074641 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.074641 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.067593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.189846
Printed all double excitations greater than 0.062918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2714 %
Double Excitation Contribution : 9.7286 %
||T1||/||T2|| : 3.0461
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 | 28 | | 0.571287 |
| 2 3 | 2 1 | 29 | | -0.315073 |
| 3 2 | 1 1 | 13 | | -0.571287 |
| 3 2 | 2 1 | 14 | | 0.315073 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.067847 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.074328 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.074328 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.067847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.190023
Printed all double excitations greater than 0.062381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1699 %
Double Excitation Contribution : 9.8301 %
||T1||/||T2|| : 3.0287
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 | 28 | | 0.341816 |
| 2 3 | 2 1 | 29 | | 0.556945 |
| 3 2 | 1 1 | 13 | | 0.341712 |
| 3 2 | 2 1 | 14 | | 0.556773 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.071548 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.064335 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.071570 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.064355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.189916
Printed all double excitations greater than 0.062706
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= 0.350606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268608 7.309193
2 0.269944 7.345542
3 0.350621 9.540885
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.907315058556236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1175 %
Double Excitation Contribution : 9.8825 %
||T1||/||T2|| : 3.0198
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 | 28 | | 0.569122 |
| 2 3 | 2 1 | 29 | | -0.316650 |
| 3 2 | 1 1 | 13 | | 0.569122 |
| 3 2 | 2 1 | 14 | | -0.316651 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.067524 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.074577 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.074577 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.067524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.189860
Printed all double excitations greater than 0.062873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2861 %
Double Excitation Contribution : 9.7139 %
||T1||/||T2|| : 3.0487
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 | 28 | | 0.571344 |
| 2 3 | 2 1 | 29 | | -0.315090 |
| 3 2 | 1 1 | 13 | | -0.571344 |
| 3 2 | 2 1 | 14 | | 0.315090 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.067778 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.074262 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.074262 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.067778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.190038
Printed all double excitations greater than 0.062334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1852 %
Double Excitation Contribution : 9.8148 %
||T1||/||T2|| : 3.0313
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 | 28 | | 0.341854 |
| 2 3 | 2 1 | 29 | | 0.556990 |
| 3 2 | 1 1 | 13 | | 0.341750 |
| 3 2 | 2 1 | 14 | | 0.556818 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.071488 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.064275 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.071510 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.064294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.189932
Printed all double excitations greater than 0.062657
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= 0.269944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268831 7.315268
2 0.270153 7.351226
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= 0.270153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268831 7.315260
2 0.270152 7.351219
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.987783802016807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4608 %
Double Excitation Contribution : 9.5392 %
||T1||/||T2|| : 3.0795
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 | 28 | | 0.570275 |
| 2 3 | 2 1 | 29 | | -0.317071 |
| 3 2 | 1 1 | 13 | | 0.570275 |
| 3 2 | 2 1 | 14 | | -0.317071 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.065768 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073009 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073009 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.190222
Printed all double excitations greater than 0.061771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6394 %
Double Excitation Contribution : 9.3606 %
||T1||/||T2|| : 3.1118
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 | 28 | | 0.572471 |
| 2 3 | 2 1 | 29 | | -0.315584 |
| 3 2 | 1 1 | 13 | | -0.572471 |
| 3 2 | 2 1 | 14 | | 0.315584 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.065987 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.072651 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.072651 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.190409
Printed all double excitations greater than 0.061190
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268833 7.315312
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.989103358296418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4608 %
Double Excitation Contribution : 9.5392 %
||T1||/||T2|| : 3.0795
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 | 28 | | 0.570275 |
| 2 3 | 2 1 | 29 | | -0.317071 |
| 3 2 | 1 1 | 13 | | 0.570275 |
| 3 2 | 2 1 | 14 | | -0.317071 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.065768 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073009 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073009 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.190222
Printed all double excitations greater than 0.061771
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.353150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2670362213 7.2664252161
2 0.2697878515 7.3413008813
3 0.3502218903 9.5300224164
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.990899903914496
@@ 4 2 -106.988148273764665
@@ 4 3 -106.907714234900311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6073 %
Double Excitation Contribution (+/-): 0.8848 % / 2.5080 %
||T1||/||T2|| : 5.3362
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 | 28 | | 0.583373 |
| 2 3 | 2 1 | 29 | | -0.330805 |
| 3 2 | 1 1 | 13 | | 0.583373 |
| 3 2 | 2 1 | 14 | | -0.330805 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037836 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4975 %
Double Excitation Contribution (+/-): 0.9190 % / 2.5834 %
||T1||/||T2|| : 5.2489
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 | 28 | | 0.590531 |
| 2 3 | 2 1 | 29 | | -0.325477 |
| 3 2 | 1 1 | 13 | | -0.590528 |
| 3 2 | 2 1 | 14 | | 0.325475 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.038746 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2620 %
Double Excitation Contribution (+/-): 1.1458 % / 2.5922 %
||T1||/||T2|| : 5.0747
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 | 28 | | 0.360000 |
| 2 3 | 2 1 | 29 | | 0.569246 |
| 3 2 | 1 1 | 13 | | 0.360271 |
| 3 2 | 2 1 | 14 | | 0.569692 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007935 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007996 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007990 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007929 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.008344 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.008161 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010784 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016515 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013031 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.036310 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009522 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017719 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024322 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008042 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.014885 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.015387 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012410 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013641 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008896 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010132 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009566 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011596 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.031246 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014137 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022498 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022350 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008286 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008583 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011113 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013232 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.011494 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.012225 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.021711 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.023945 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.020932 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.023647 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.013571 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.015738 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.014805 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.018078 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019967 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019314 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.027872 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.032474 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008575 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.012107 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014621 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015712 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019038 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013763 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014647 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024539 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008476 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010256 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.020696 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021184 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.008338 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.008155 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.014874 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.015375 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012401 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013631 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008889 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010125 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009559 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011588 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014636 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024521 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010776 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016502 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.011485 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.012216 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.021694 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.023927 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.020915 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.023629 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.013561 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.015726 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.020680 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021167 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.036281 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009514 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017705 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024303 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008036 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013021 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008469 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010248 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.014794 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.018064 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014127 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022333 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008577 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013222 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013752 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.031222 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019951 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019299 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.032448 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008568 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014609 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019023 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022481 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.027850 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008280 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.012097 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011105 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.007734
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= 0.350222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267050 7.266805
2 0.269803 7.341721
3 0.350241 9.530553
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.907694752502536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6125 %
Double Excitation Contribution (+/-): 0.8832 % / 2.5042 %
||T1||/||T2|| : 5.3405
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 | 28 | | 0.583386 |
| 2 3 | 2 1 | 29 | | -0.330829 |
| 3 2 | 1 1 | 13 | | 0.583386 |
| 3 2 | 2 1 | 14 | | -0.330829 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037803 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196583
Printed all double excitations greater than 0.036810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5030 %
Double Excitation Contribution (+/-): 0.9174 % / 2.5796 %
||T1||/||T2|| : 5.2532
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 | 28 | | 0.590542 |
| 2 3 | 2 1 | 29 | | -0.325502 |
| 3 2 | 1 1 | 13 | | -0.590541 |
| 3 2 | 2 1 | 14 | | 0.325502 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.038713 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2684 %
Double Excitation Contribution (+/-): 1.1435 % / 2.5881 %
||T1||/||T2|| : 5.0792
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 | 28 | | 0.360033 |
| 2 3 | 2 1 | 29 | | 0.569257 |
| 3 2 | 1 1 | 13 | | 0.360304 |
| 3 2 | 2 1 | 14 | | 0.569702 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007934 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007995 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007988 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007928 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.008329 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.008145 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010778 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016512 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013006 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.036282 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009514 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017713 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024319 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008034 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.014864 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.015365 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012399 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013629 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008890 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010127 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009563 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011594 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.031197 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014116 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022471 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022325 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008279 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008580 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011111 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013230 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.011476 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.012207 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.021683 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.023919 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.020913 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.023630 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.013564 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.015730 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.014802 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.018074 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019938 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019289 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.027840 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.032441 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008567 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.012101 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014616 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015709 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019034 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013738 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014624 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024515 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008474 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010255 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.020667 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021157 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.008323 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.008139 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.014852 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.015353 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012389 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013619 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008883 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010119 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009556 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011585 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014614 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024497 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010770 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016499 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.011467 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.012197 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.021666 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.023900 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.020897 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.023612 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.013553 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.015718 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.020651 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021140 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.036253 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009506 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017699 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024300 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008028 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012996 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008467 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010247 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.014790 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.018060 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014106 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022308 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008573 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013220 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013727 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.031173 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019923 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019274 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.032416 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008561 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014604 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019020 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022454 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.027818 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008273 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.012091 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011102 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.007727
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= 0.269803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267217 7.271339
2 0.270010 7.347350
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= 0.270010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267219 7.271397
2 0.270012 7.347408
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.987923825234319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7523 %
Double Excitation Contribution (+/-): 0.8431 % / 2.4045 %
||T1||/||T2|| : 5.4581
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 | 28 | | 0.583800 |
| 2 3 | 2 1 | 29 | | -0.330963 |
| 3 2 | 1 1 | 13 | | 0.583800 |
| 3 2 | 2 1 | 14 | | -0.330963 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.036943 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.036943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6448 %
Double Excitation Contribution (+/-): 0.8753 % / 2.4799 %
||T1||/||T2|| : 5.3670
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 | 28 | | 0.590969 |
| 2 3 | 2 1 | 29 | | -0.325682 |
| 3 2 | 1 1 | 13 | | -0.590968 |
| 3 2 | 2 1 | 14 | | 0.325682 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037842 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036635
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267216 7.271321
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.990719983793085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7560 %
Double Excitation Contribution (+/-): 0.8421 % / 2.4019 %
||T1||/||T2|| : 5.4613
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 | 28 | | 0.583820 |
| 2 3 | 2 1 | 29 | | -0.330953 |
| 3 2 | 1 1 | 13 | | 0.583821 |
| 3 2 | 2 1 | 14 | | -0.330953 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.036909 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.036909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036022
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9690152946
Total MP2 energy: -107.2524146192
Total CC2 energy: -107.2575320900
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1894991 | 5.15653 | 41590.255 | 91.20 |
| ^1A1 | 2 | 0.2351078 | 6.39761 | 51600.188 | 91.56 |
| ^1A1 | 3 | 0.2386629 | 6.49435 | 52380.442 | 90.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1881478 | 5.11976 | 41293.662 | 96.64 |
| ^3A1 | 2 | 0.2317374 | 6.30590 | 50860.480 | 97.02 |
| ^3A1 | 3 | 0.2344959 | 6.38096 | 51465.893 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1726927 | 4.69921 | 37901.671 | 90.93 |
| ^1B1 | 2 | 0.2523235 | 6.86607 | 55378.616 | 91.41 |
| ^1B1 | 3 | 0.2568219 | 6.98848 | 56365.898 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1723198 | 4.68906 | 37819.827 | 96.64 |
| ^3B1 | 2 | 0.2515698 | 6.84556 | 55213.187 | 96.81 |
| ^3B1 | 3 | 0.2542242 | 6.91779 | 55795.758 | 96.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1726927 | 4.69921 | 37901.671 | 90.93 |
| ^1B2 | 2 | 0.2523235 | 6.86607 | 55378.616 | 91.41 |
| ^1B2 | 3 | 0.2568219 | 6.98848 | 56365.898 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1723198 | 4.68906 | 37819.827 | 96.64 |
| ^3B2 | 2 | 0.2515698 | 6.84556 | 55213.187 | 96.81 |
| ^3B2 | 3 | 0.2542242 | 6.91779 | 55795.758 | 96.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2351074 | 6.39760 | 51600.102 | 91.07 |
| ^1A2 | 2 | 0.2364142 | 6.43316 | 51886.927 | 91.37 |
| ^1A2 | 3 | 0.3108218 | 8.45789 | 68217.507 | 90.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2344974 | 6.38100 | 51466.238 | 96.88 |
| ^3A2 | 2 | 0.2361812 | 6.42682 | 51835.776 | 96.74 |
| ^3A2 | 3 | 0.3106854 | 8.45418 | 68187.554 | 96.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0680329440
2 ^1A1 -107.0224243314
3 ^1A1 -107.0188692344
1 ^3A1 -107.0693843185
2 ^3A1 -107.0257946883
3 ^3A1 -107.0230362264
1 ^1B1 -107.0848393704
2 ^1B1 -107.0052085472
3 ^1B1 -107.0007101576
1 ^3B1 -107.0852122769
2 ^3B1 -107.0059622957
3 ^3B1 -107.0033079082
1 ^1B2 -107.0848393704
2 ^1B2 -107.0052085472
3 ^1B2 -107.0007101576
1 ^3B2 -107.0852122769
2 ^3B2 -107.0059622957
3 ^3B2 -107.0033079082
1 ^1A2 -107.0224247243
2 ^1A2 -107.0211178534
3 ^1A2 -106.9467102566
1 ^3A2 -107.0230346527
2 ^3A2 -107.0213509137
3 ^3A2 -106.9468467328
Total SCF energy: -106.9690152946
Total RSTAR energy: -107.2575320900
Total CCSD energy: -107.2485651088
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2308238 | 6.28104 | 50659.971 | 95.11 |
| ^1A1 | 2 | 0.2713273 | 7.38319 | 59549.451 | 95.08 |
| ^1A1 | 3 | 0.2860396 | 7.78353 | 62778.442 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2264369 | 6.16166 | 49697.150 | 98.36 |
| ^3A1 | 2 | 0.2641352 | 7.18748 | 57970.978 | 98.48 |
| ^3A1 | 3 | 0.2687729 | 7.31368 | 58988.840 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2129936 | 5.79585 | 46746.695 | 94.96 |
| ^1B1 | 2 | 0.2891112 | 7.86712 | 63452.570 | 95.10 |
| ^1B1 | 3 | 0.2941643 | 8.00462 | 64561.611 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2107020 | 5.73349 | 46243.747 | 98.33 |
| ^3B1 | 2 | 0.2866571 | 7.80034 | 62913.953 | 98.40 |
| ^3B1 | 3 | 0.2899721 | 7.89054 | 63641.517 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2129936 | 5.79585 | 46746.695 | 94.96 |
| ^1B2 | 2 | 0.2891112 | 7.86712 | 63452.570 | 95.10 |
| ^1B2 | 3 | 0.2941643 | 8.00462 | 64561.611 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2107020 | 5.73349 | 46243.747 | 98.33 |
| ^3B2 | 2 | 0.2866571 | 7.80034 | 62913.953 | 98.40 |
| ^3B2 | 3 | 0.2899721 | 7.89054 | 63641.517 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2713271 | 7.38319 | 59549.412 | 94.90 |
| ^1A2 | 2 | 0.2725381 | 7.41614 | 59815.198 | 95.12 |
| ^1A2 | 3 | 0.3537831 | 9.62693 | 77646.409 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2687727 | 7.31368 | 58988.796 | 98.41 |
| ^3A2 | 2 | 0.2721866 | 7.40658 | 59738.062 | 98.34 |
| ^3A2 | 3 | 0.3531497 | 9.60969 | 77507.393 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0177412927
2 ^1A1 -106.9772378412
3 ^1A1 -106.9625254793
1 ^3A1 -107.0221282287
2 ^3A1 -106.9844298943
3 ^3A1 -106.9797921750
1 ^1B1 -107.0355714940
2 ^1B1 -106.9594539237
3 ^1B1 -106.9544007621
1 ^3B1 -107.0378630918
2 ^3B1 -106.9619080439
3 ^3B1 -106.9585930165
1 ^1B2 -107.0355714940
2 ^1B2 -106.9594539237
3 ^1B2 -106.9544007621
1 ^3B2 -107.0378630918
2 ^3B2 -106.9619080439
3 ^3B2 -106.9585930165
1 ^1A2 -106.9772380216
2 ^1A2 -106.9760270114
3 ^1A2 -106.8947820364
1 ^3A2 -106.9797923741
2 ^3A2 -106.9763784672
3 ^3A2 -106.8954154381
Total SCF energy: -106.9690152946
Total RSTAR energy: -107.2485651088
Total CC3 energy: -107.2579361252
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2257798 | 6.14378 | 49552.948 | 90.20 |
| ^1A1 | 2 | 0.2688316 | 7.31528 | 59001.713 | 90.92 |
| ^1A1 | 3 | 0.2788949 | 7.58912 | 61210.361 | 88.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2229152 | 6.06583 | 48924.225 | 96.33 |
| ^3A1 | 2 | 0.2634406 | 7.16858 | 57818.537 | 96.91 |
| ^3A1 | 3 | 0.2671954 | 7.27076 | 58642.614 | 96.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2087874 | 5.68140 | 45823.545 | 90.13 |
| ^1B1 | 2 | 0.2859780 | 7.78186 | 62764.914 | 90.64 |
| ^1B1 | 3 | 0.2921018 | 7.94850 | 64108.944 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2074042 | 5.64375 | 45519.956 | 96.39 |
| ^3B1 | 2 | 0.2844557 | 7.74043 | 62430.817 | 96.63 |
| ^3B1 | 3 | 0.2885694 | 7.85237 | 63333.652 | 96.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2087874 | 5.68140 | 45823.545 | 90.13 |
| ^1B2 | 2 | 0.2859780 | 7.78186 | 62764.914 | 90.64 |
| ^1B2 | 3 | 0.2921018 | 7.94850 | 64108.944 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2074042 | 5.64375 | 45519.956 | 96.39 |
| ^3B2 | 2 | 0.2844557 | 7.74043 | 62430.817 | 96.63 |
| ^3B2 | 3 | 0.2885694 | 7.85237 | 63333.652 | 96.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2688328 | 7.31531 | 59001.972 | 90.46 |
| ^1A2 | 2 | 0.2701523 | 7.35122 | 59291.581 | 90.64 |
| ^1A2 | 3 | 0.3506211 | 9.54088 | 76952.429 | 90.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2672161 | 7.27132 | 58647.164 | 96.76 |
| ^3A2 | 2 | 0.2700123 | 7.34741 | 59260.849 | 96.64 |
| ^3A2 | 3 | 0.3502414 | 9.53055 | 76869.095 | 96.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0321562771
2 ^1A1 -106.9891045383
3 ^1A1 -106.9790411976
1 ^3A1 -107.0350209534
2 ^3A1 -106.9944954834
3 ^3A1 -106.9907407133
1 ^1B1 -107.0491486906
2 ^1B1 -106.9719581326
3 ^1B1 -106.9658342806
1 ^3B1 -107.0505319440
2 ^3B1 -106.9734803919
3 ^3B1 -106.9693667727
1 ^1B2 -107.0491486906
2 ^1B2 -106.9719581326
3 ^1B2 -106.9658342806
1 ^3B2 -107.0505319440
2 ^3B2 -106.9734803919
3 ^3B2 -106.9693667727
1 ^1A2 -106.9891033583
2 ^1A2 -106.9877838020
3 ^1A2 -106.9073150586
1 ^3A2 -106.9907199838
2 ^3A2 -106.9879238252
3 ^3A2 -106.9076947525
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6521.976 820.264
Date and time (Linux) : Wed Oct 9 17:29:26 2019
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 48 minutes 44 seconds
Total wall time used in DALTON: 13 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 17:29:26 2019
Host name : nazare040.cluster
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