loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/LIF/TZ/lif_lif-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

9704 lines
453 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:47:31 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.43151503 Isotope 1
3 : 0.00000000 0.00000000 -1.16848497 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 -1.1684849719
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.673121 0.000000 1.000000 0.000000
IC 3.673121 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 137588.43 MHz ( 4.589456 cm-1)
@ Nuclear repulsion energy : 16.875000000000 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 0.37818034 0.96123848 3.20634643
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 1.12 seconds
Total CPU time used in HERMIT: 1.17 seconds
Total wall time used in HERMIT: 0.21 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
-26.384945 -2.863850 -1.394912 -0.560677 -0.179567
-0.105248
Huckel EWMO eigenvalues for symmetry : 2
-0.744626 -0.115374
Huckel EWMO eigenvalues for symmetry : 3
-0.744626 -0.115374
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:47:31 2019
Host name : nazare087.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
-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 0.36 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -105.893559361 2.79D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.942028
@ MULPOP Li 0.74; F -0.74;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.203153969 7.19D-01 -3.10D-01 4 1 1 0
Virial theorem: -V/T = 1.973782
@ MULPOP Li 0.24; F -0.24;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.242335916 3.19D-01 -3.92D-02 4 1 1 0
Virial theorem: -V/T = 1.965548
@ MULPOP Li 0.21; F -0.21;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.252807896 1.17D-01 -1.05D-02 4 1 1 0
Virial theorem: -V/T = 1.970989
@ MULPOP Li 0.14; F -0.14;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.255767657 4.14D-02 -2.96D-03 4 1 1 0
Virial theorem: -V/T = 1.970575
@ MULPOP Li 0.14; F -0.14;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.256348361 9.85D-03 -5.81D-04 4 1 1 0
Virial theorem: -V/T = 1.970775
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 7 -106.256375197 1.98D-03 -2.68D-05 4 1 1 0
Virial theorem: -V/T = 1.970768
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 8 -106.256376006 5.42D-04 -8.09D-07 4 1 1 0
Virial theorem: -V/T = 1.970780
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 9 -106.256376050 7.96D-05 -4.35D-08 4 1 1 0
Virial theorem: -V/T = 1.970776
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 10 -106.256376051 1.18D-05 -1.07D-09 4 1 1 0
Virial theorem: -V/T = 1.970776
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 11 -106.256376051 2.34D-06 -2.00D-11 4 1 1 0
Virial theorem: -V/T = 1.970776
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 12 -106.256376051 4.93D-07 -6.54D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.256376050976 4.93D-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 -26.16068896 -2.61482190 -1.35270086 -0.43765764 0.02121637
0.05653185 0.12802367 0.19764562 0.24256567 0.28708893
0.40402987 0.58438378 0.75108086 0.75884018 0.77357350
0.97355376 1.08680452 1.44817243 1.63116701 2.44406291
2.57842119 3.13580882 3.95775499 5.51879536
2 B1 -0.63697945 0.04339004 0.16504077 0.26207019 0.46957702
0.75844277 0.78549509 0.84978297 1.16222031 1.66056016
2.97583479 4.56199712 7.37318651 7.42992849 9.23747854
9.60798903
3 B2 -0.63697945 0.04339004 0.16504077 0.26207019 0.46957702
0.75844277 0.78549509 0.84978297 1.16222031 1.66056016
2.97583479 4.56199712 7.37318651 7.42992849 9.23747854
9.60798903
4 A2 0.24256567 0.75884018 0.77357350 2.57842119 7.36097208
9.10932911
E(LUMO) : 0.02121637 au (symmetry 1)
- E(HOMO) : -0.43765764 au (symmetry 1)
------------------------------------------
gap : 0.45887401 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.543 0.091
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.256376050976
@ Nuclear repulsion: 16.875000000000
@ Electronic energy: -123.131376050976
@ Final gradient norm: 0.000000492823
Date and time (Linux) : Wed Oct 9 16:47:31 2019
Host name : nazare087.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 -0.0009 -1.0045 0.1749 0.0446 0.0509 -0.0460 -0.1066
2 Li :s -0.0046 -0.6397 -1.2489 2.1761 -0.1661 -0.0652 -1.3610
3 Li :s -0.0031 0.2481 0.4653 -0.9534 0.2988 -0.0341 0.4060
4 Li :s 0.0019 0.3260 0.6402 -1.1131 -1.4447 1.2015 2.9562
5 Li :pz -0.0043 -0.1974 -0.6216 2.2791 -0.3397 0.8079 1.2600
6 Li :pz 0.0026 0.1101 0.3206 -1.2561 0.1405 -1.0964 0.3927
7 Li :pz 0.0016 0.0738 0.2393 -0.8669 0.6974 0.8912 -1.0949
8 Li :dxx 0.0005 0.0175 0.0318 -0.0585 0.0083 -0.0281 -0.0716
9 Li :dyy 0.0005 0.0175 0.0318 -0.0585 0.0083 -0.0281 -0.0716
10 Li :dzz 0.0003 -0.0086 -0.0047 0.0729 0.0017 0.0224 -0.0587
11 Li :dxx 0.0007 0.0135 0.0264 -0.0356 0.1305 -0.1051 -0.4441
12 Li :dyy 0.0007 0.0135 0.0264 -0.0356 0.1305 -0.1051 -0.4441
13 Li :dzz 0.0006 0.0167 0.0300 -0.0943 0.1437 -0.1964 -0.5354
14 Li :fxxz -0.0001 0.0027 0.0100 -0.0321 0.0094 0.0198 -0.0422
15 Li :fyyz -0.0001 0.0027 0.0100 -0.0321 0.0094 0.0198 -0.0422
16 Li :fzzz -0.0001 -0.0029 0.0028 -0.0118 0.0177 0.0204 -0.0726
17 F :s -0.9940 0.0031 -0.0059 0.0259 -0.0020 0.0025 0.0056
18 F :s 0.0186 -0.3116 -0.9633 0.2201 0.0108 -0.0340 0.0195
19 F :s -0.0081 0.0064 -0.0054 0.0247 -0.0103 0.0167 0.0184
20 F :s 0.0032 0.1459 0.1355 -0.6006 0.1979 -0.3223 -0.5322
21 F :pz 0.0009 0.2086 -0.1025 -0.9954 0.0819 -0.0782 0.0552
22 F :pz -0.0001 -0.0489 0.0349 0.0136 -0.0079 0.0031 0.0384
23 F :pz -0.0010 -0.0398 0.0267 -0.0443 -0.0727 0.0641 0.3589
27 F :dxx -0.0031 0.0048 -0.0108 0.0226 -0.0116 0.0163 0.0186
28 F :dyy -0.0031 0.0048 -0.0108 0.0226 -0.0116 0.0163 0.0186
29 F :dzz -0.0030 -0.0123 -0.0185 0.0371 0.0005 0.0037 -0.0014
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0956 0.0000 -0.1586 -0.2545 -0.2465 0.0493 -0.0000
2 Li :s 0.7571 0.0000 -1.1538 -0.1449 -1.1985 0.5794 -0.0000
3 Li :s 0.4076 -0.0000 2.0553 2.6473 0.7977 -3.6754 -0.0000
4 Li :s -1.5049 -0.0000 1.5553 2.0415 1.3646 -0.5795 0.0000
5 Li :pz -0.8095 0.0000 2.6484 1.0863 1.4105 -0.7024 -0.0000
6 Li :pz 2.0420 -0.0000 -2.6194 0.5253 -2.3583 0.4996 0.0000
7 Li :pz -0.4519 -0.0000 -0.5299 -0.7784 -0.0574 0.2169 0.0000
8 Li :dxx -0.1023 0.1350 -0.2697 -0.0718 0.4121 0.4561 -0.6840
9 Li :dyy -0.1023 -0.1350 -0.2697 -0.0718 0.4121 0.4561 0.6840
10 Li :dzz -0.0293 -0.0000 0.0975 -0.0739 -0.0226 0.6205 0.0000
11 Li :dxx 0.4163 -0.5900 -0.1229 -0.9397 -0.4705 0.2784 0.4164
12 Li :dyy 0.4163 0.5900 -0.1229 -0.9397 -0.4705 0.2784 -0.4164
13 Li :dzz -0.1641 -0.0000 -1.0967 -0.9559 0.0067 0.6116 0.0000
14 Li :fxxz -0.0950 0.0145 0.0081 -0.1259 0.3287 -0.4320 -0.1648
15 Li :fyyz -0.0950 -0.0145 0.0081 -0.1259 0.3287 -0.4320 0.1648
16 Li :fzzz -0.1040 -0.0000 0.0359 -0.2314 0.3200 0.4410 -0.0000
17 F :s -0.0084 0.0000 0.0137 0.0164 -0.0092 -0.0169 0.0000
18 F :s -0.1366 0.0000 0.1423 0.0667 -0.2993 -0.0092 0.0000
19 F :s -0.0830 -0.0000 -0.0390 0.0523 0.2233 -0.0888 -0.0000
20 F :s 0.4539 -0.0000 -0.5659 -1.1742 -1.4988 0.5097 -0.0000
21 F :pz -0.0530 -0.0000 0.2283 -0.0785 0.0832 -0.0695 0.0000
22 F :pz 0.0374 0.0000 0.0182 0.0394 -0.0821 0.0499 -0.0000
23 F :pz 0.0156 0.0000 0.4669 0.7580 -0.2256 -1.5920 0.0000
24 F :dxx -0.0064 0.0005 -0.0051 0.0034 0.0222 -0.0061 -0.0085
25 F :dyy -0.0064 -0.0005 -0.0051 0.0034 0.0222 -0.0061 0.0085
26 F :dzz -0.0090 -0.0000 -0.0004 0.0054 0.0178 -0.0075 -0.0000
27 F :dxx -0.0629 -0.0111 -0.0173 0.0589 0.1800 -0.0847 0.0001
28 F :dyy -0.0629 0.0111 -0.0173 0.0589 0.1800 -0.0847 -0.0001
29 F :dzz -0.0599 -0.0000 -0.0742 -0.0060 0.1453 -0.0381 -0.0000
32 F :fzzz -0.0038 -0.0000 0.0066 0.0013 0.0125 -0.0036 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.7945 -0.2271 -0.2885 -1.4259 -2.7014 1.4418 0.0000
2 Li :px 0.3787 0.6262 2.1185 1.6638 3.2265 -1.1236 -0.0000
3 Li :px 0.3116 -1.1953 -0.9271 0.1817 0.4438 -0.4504 -0.0000
4 Li :dxz -0.0685 -0.0267 0.0574 -0.4783 0.4503 0.0534 0.0000
5 Li :dxz 0.0027 0.0660 -0.3545 1.1772 -0.4040 0.2539 0.0000
6 Li :fxxx 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 -0.2041
7 Li :fxyy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 0.6124
8 Li :fxzz -0.0040 -0.0262 -0.0765 -0.1286 -0.1389 0.8169 0.0000
9 F :px -0.8884 0.0564 -0.1332 -0.1598 0.3184 -0.0171 0.0000
10 F :px -0.0627 -0.0036 -0.0505 0.0726 -0.1046 -0.0354 -0.0000
11 F :px 0.0723 0.0334 -0.0266 0.2170 -0.0186 -0.7781 -0.0000
13 F :dxz 0.0344 -0.0021 0.0110 -0.0048 0.0252 0.0187 0.0000
16 F :fxzz -0.0025 0.0008 0.0029 -0.0062 0.0105 0.0013 0.0000
Orbital 8 9 10 11
1 Li :px 1.3203 9.4817 -14.0231 -13.6078
2 Li :px -1.9971 -4.3132 8.1439 7.1375
3 Li :px -0.1372 -3.8228 5.1763 5.2243
4 Li :dxz 1.9881 1.5738 -3.0733 -2.0784
5 Li :dxz -0.7081 -0.4878 0.1559 0.3141
6 Li :fxxx 0.2317 -0.3863 0.0512 0.2301
7 Li :fxyy 0.2317 -0.3863 0.0512 0.2301
8 Li :fxzz 0.6364 0.1353 -1.0402 -0.2850
9 F :px -0.2206 -0.3779 -0.0615 -0.4752
10 F :px 0.0027 -0.6262 -1.4508 0.2957
11 F :px -1.4034 -1.0404 5.9287 3.5651
12 F :dxz 0.0034 -0.0194 0.0229 0.0053
13 F :dxz 0.0621 0.0219 0.1394 -1.2661
14 F :fxxx 0.0031 0.0431 0.0856 -0.0335
15 F :fxyy 0.0031 0.0431 0.0856 -0.0335
16 F :fxzz -0.0037 0.0374 0.0898 -0.0201
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.7945 -0.2271 -0.2885 -1.4259 -2.7014 1.4418 0.0000
2 Li :py 0.3787 0.6262 2.1185 1.6638 3.2265 -1.1236 -0.0000
3 Li :py 0.3116 -1.1953 -0.9271 0.1817 0.4438 -0.4504 -0.0000
4 Li :dyz -0.0685 -0.0267 0.0574 -0.4783 0.4503 0.0534 0.0000
5 Li :dyz 0.0027 0.0660 -0.3545 1.1772 -0.4040 0.2539 0.0000
6 Li :fxxy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 0.6124
7 Li :fyyy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 -0.2041
8 Li :fyzz -0.0040 -0.0262 -0.0765 -0.1286 -0.1389 0.8169 0.0000
9 F :py -0.8884 0.0564 -0.1332 -0.1598 0.3184 -0.0171 0.0000
10 F :py -0.0627 -0.0036 -0.0505 0.0726 -0.1046 -0.0354 -0.0000
11 F :py 0.0723 0.0334 -0.0266 0.2170 -0.0186 -0.7781 -0.0000
13 F :dyz 0.0344 -0.0021 0.0110 -0.0048 0.0252 0.0187 0.0000
16 F :fyzz -0.0025 0.0008 0.0029 -0.0062 0.0105 0.0013 0.0000
Orbital 8 9 10 11
1 Li :py 1.3203 9.4817 -14.0231 -13.6078
2 Li :py -1.9971 -4.3132 8.1439 7.1375
3 Li :py -0.1372 -3.8228 5.1763 5.2243
4 Li :dyz 1.9881 1.5738 -3.0733 -2.0784
5 Li :dyz -0.7081 -0.4878 0.1559 0.3141
6 Li :fxxy 0.2317 -0.3863 0.0512 0.2301
7 Li :fyyy 0.2317 -0.3863 0.0512 0.2301
8 Li :fyzz 0.6364 0.1353 -1.0402 -0.2850
9 F :py -0.2206 -0.3779 -0.0615 -0.4752
10 F :py 0.0027 -0.6262 -1.4508 0.2957
11 F :py -1.4034 -1.0404 5.9287 3.5651
12 F :dyz 0.0034 -0.0194 0.0229 0.0053
13 F :dyz 0.0621 0.0219 0.1394 -1.2661
14 F :fxxy 0.0031 0.0431 0.0856 -0.0335
15 F :fyyy 0.0031 0.0431 0.0856 -0.0335
16 F :fyzz -0.0037 0.0374 0.0898 -0.0201
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2699 -1.3681 0.4751 -0.4688 0.0665 -0.1786
2 Li :dxy 1.1800 0.8328 -0.3152 0.2032 -0.0434 0.0759
3 Li :fxyz -0.0289 -0.3296 -0.9510 -0.3106 -0.0106 -0.1217
4 F :dxy -0.0011 -0.0170 -0.0113 -0.0045 -0.0307 -1.1767
5 F :dxy 0.0223 0.0002 0.0279 1.1041 0.0178 0.6734
6 F :fxyz -0.0014 0.0018 -0.0011 -0.0127 1.0006 -0.0315
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 16:47:31 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -106.5726992480736470
Iter. 1: Coupled cluster CC2 energy : -106.5724799172488559
Iter. 2: Coupled cluster CC2 energy : -106.5761635783255912
Iter. 3: Coupled cluster CC2 energy : -106.5775520060017669
Iter. 4: Coupled cluster CC2 energy : -106.5777447056676976
Iter. 5: Coupled cluster CC2 energy : -106.5777657116411490
Iter. 6: Coupled cluster CC2 energy : -106.5779021818908916
Iter. 7: Coupled cluster CC2 energy : -106.5779158149979793
Iter. 8: Coupled cluster CC2 energy : -106.5779104419188599
Iter. 9: Coupled cluster CC2 energy : -106.5779104947226301
Iter. 10: Coupled cluster CC2 energy : -106.5779101969835665
Iter. 11: Coupled cluster CC2 energy : -106.5779099823876521
Iter. 12: Coupled cluster CC2 energy : -106.5779100440151694
Iter. 13: Coupled cluster CC2 energy : -106.5779100104358434
Iter. 14: Coupled cluster CC2 energy : -106.5779099422856575
Iter. 15: Coupled cluster CC2 energy : -106.5779099315288221
Iter. 16: Coupled cluster CC2 energy : -106.5779099463989184
Iter. 17: Coupled cluster CC2 energy : -106.5779099456959784
CC2 energy converged to within 0.10D-07 is -106.577909945696
Final 2-norm of the CC vector function: 3.48023311D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2563760510
Total MP2 energy: -106.5726992481
Total CC2 energy: -106.5779099457
+--------------------------------------------+
! 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: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1651687010 4.4944689824
2 0.2392938754 6.5115175829
3 0.2871568065 7.8139341907
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.412741244695724
@@ 1 2 -106.338616070283962
@@ 1 3 -106.290753139178378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8596 %
Double Excitation Contribution : 8.1404 %
||T1||/||T2|| : 3.3592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.799516 |
| 1 1 | 2 4 | 86 | | -0.241272 |
| 1 1 | 3 4 | 87 | | 0.411648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.082005 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.070182 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.103344 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.076637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.191687
Printed all double excitations greater than 0.057063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2202 %
Double Excitation Contribution : 7.7798 %
||T1||/||T2|| : 3.4429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.861823 |
| 1 1 | 3 4 | 87 | | 0.256943 |
| 1 1 | 4 4 | 88 | | 0.239856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.071920 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.063223 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.105207 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.058394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.192063
Printed all double excitations greater than 0.055785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1174 %
Double Excitation Contribution : 7.8826 %
||T1||/||T2|| : 3.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.489395 |
| 1 1 | 3 4 | 87 | | 0.771959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.062412 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.065267 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.061750 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.062373 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.076700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056152
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1585047844 4.3131345865
2 0.2368016629 6.4437010311
3 0.2846854838 7.7466860795
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.419405161329081
@@ 1 2 -106.341108282782898
@@ 1 3 -106.293224461864583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9691 %
Double Excitation Contribution (+/-): 0.6399 % / 1.3910 %
||T1||/||T2|| : 6.9455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.797982 |
| 1 1 | 2 4 | 86 | | -0.278833 |
| 1 1 | 3 4 | 87 | | 0.438597 |
| 1 1 | 4 4 | 88 | | -0.206268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.028502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3121 %
Double Excitation Contribution (+/-): 0.7422 % / 1.9457 %
||T1||/||T2|| : 6.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.215270 |
| 1 1 | 2 4 | 86 | | 0.862018 |
| 1 1 | 3 4 | 87 | | 0.273314 |
| 1 1 | 4 4 | 88 | | 0.247777 |
| 1 1 | 6 4 | 90 | | -0.200957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.050190 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.037723 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0554 %
Double Excitation Contribution (+/-): 0.7908 % / 2.1538 %
||T1||/||T2|| : 5.7411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.524957 |
| 1 1 | 3 4 | 87 | | 0.777644 |
| 1 1 | 7 4 | 91 | | -0.204827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.062609 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.039431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034320
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2331472468 6.3442593091
2 0.3162004492 8.6042519104
3 0.3732740873 10.1573046059
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.344762698933764
@@ 2 2 -106.261709496501140
@@ 2 3 -106.204635858369357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9021 %
Double Excitation Contribution : 8.0979 %
||T1||/||T2|| : 3.3688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.860818 |
| 2 1 | 2 4 | 47 | | -0.399011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.057167 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.093541 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.063703 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.066753 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.093365 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.060020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.191731
Printed all double excitations greater than 0.056914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8905 %
Double Excitation Contribution : 8.1095 %
||T1||/||T2|| : 3.3662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.396553 |
| 2 1 | 2 4 | 47 | | 0.841686 |
| 2 1 | 4 4 | 49 | | -0.214771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.088189 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.071649 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.082290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191719
Printed all double excitations greater than 0.056954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5490 %
Double Excitation Contribution : 7.4510 %
||T1||/||T2|| : 3.5243
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 | 61 | | 0.798135 |
| 1 2 | 2 1 | 62 | | -0.277998 |
| 1 2 | 3 1 | 63 | | 0.389944 |
| 1 2 | 4 1 | 64 | | -0.199608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 4 4 | 51 92 | 8605 | -0.079712 |
| 2 1 1 1 | 8 8 4 4 | 53 92 | 8607 | -0.063800 |
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.067993 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.054895 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.058003 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.065161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192405
Printed all double excitations greater than 0.054593
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2323333113 6.3221109979
2 0.3149555922 8.5703776281
3 0.3699095264 10.0657502448
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.345576634421633
@@ 2 2 -106.262954353506387
@@ 2 3 -106.208000419333032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2472 %
Double Excitation Contribution (+/-): 0.7219 % / 2.0309 %
||T1||/||T2|| : 5.9436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.878607 |
| 2 1 | 2 4 | 47 | | -0.420155 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.045069 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.033462 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.047890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2270 %
Double Excitation Contribution (+/-): 0.7320 % / 2.0409 %
||T1||/||T2|| : 5.9213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.419745 |
| 2 1 | 2 4 | 47 | | 0.857962 |
| 2 1 | 4 4 | 49 | | -0.232646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.041299 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6079 %
Double Excitation Contribution (+/-): 0.7014 % / 1.6907 %
||T1||/||T2|| : 6.3878
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 | 61 | | 0.799543 |
| 1 2 | 2 1 | 62 | | -0.305620 |
| 1 2 | 3 1 | 63 | | 0.398041 |
| 1 2 | 4 1 | 64 | | -0.231784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 4 4 | 51 92 | (-) 8605 | 0.033964 |
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.033531 |
| 2 1 1 1 | 9 16 1 4 | 9 100 | (+) 9315 | 0.031174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030933
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 67
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2331472468 6.3442593091
2 0.3162004492 8.6042519104
3 0.3732740873 10.1573046059
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.344762698933778
@@ 3 2 -106.261709496501140
@@ 3 3 -106.204635858369329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9021 %
Double Excitation Contribution : 8.0979 %
||T1||/||T2|| : 3.3688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.860818 |
| 3 1 | 2 4 | 47 | | -0.399011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.057167 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.093541 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.063703 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.066753 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.093365 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.060020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.191731
Printed all double excitations greater than 0.056914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8905 %
Double Excitation Contribution : 8.1095 %
||T1||/||T2|| : 3.3662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.396553 |
| 3 1 | 2 4 | 47 | | 0.841686 |
| 3 1 | 4 4 | 49 | | -0.214771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.088189 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.071649 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.082290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191719
Printed all double excitations greater than 0.056954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5490 %
Double Excitation Contribution : 7.4510 %
||T1||/||T2|| : 3.5243
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 | 67 | | 0.798135 |
| 1 3 | 2 1 | 68 | | -0.277998 |
| 1 3 | 3 1 | 69 | | 0.389944 |
| 1 3 | 4 1 | 70 | | -0.199608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 4 | 57 101 | 9457 | -0.079712 |
| 3 1 1 1 | 14 17 4 4 | 59 101 | 9459 | -0.063800 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.058003 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.065161 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.067993 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.054895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192405
Printed all double excitations greater than 0.054593
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 67
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2323333113 6.3221109979
2 0.3149555922 8.5703776281
3 0.3699095264 10.0657502448
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.345576634421633
@@ 3 2 -106.262954353506387
@@ 3 3 -106.208000419333018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2472 %
Double Excitation Contribution (+/-): 0.7219 % / 2.0309 %
||T1||/||T2|| : 5.9436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.878607 |
| 3 1 | 2 4 | 47 | | -0.420155 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.045069 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.033462 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.047890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2270 %
Double Excitation Contribution (+/-): 0.7320 % / 2.0409 %
||T1||/||T2|| : 5.9213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.419745 |
| 3 1 | 2 4 | 47 | | 0.857962 |
| 3 1 | 4 4 | 49 | | -0.232646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.041299 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.042326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6079 %
Double Excitation Contribution (+/-): 0.7014 % / 1.6907 %
||T1||/||T2|| : 6.3878
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 | 67 | | 0.799543 |
| 1 3 | 2 1 | 68 | | -0.305620 |
| 1 3 | 3 1 | 69 | | 0.398041 |
| 1 3 | 4 1 | 70 | | -0.231784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 4 | 57 101 | (-) 9457 | 0.033964 |
| 3 1 1 1 | 15 25 1 4 | 15 109 | (+) 10167 | 0.031174 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.033531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030933
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3723857397 10.1331314378
2 0.4392782747 11.9533699069
3 0.4406488004 11.9906638093
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.205524205978762
@@ 4 2 -106.138631671033593
@@ 4 3 -106.137261145296051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3154 %
Double Excitation Contribution : 7.6846 %
||T1||/||T2|| : 3.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.955507 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.064285 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.062245 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.093795 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.063514 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.070359 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.094168 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.062245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2867 %
Double Excitation Contribution : 7.7133 %
||T1||/||T2|| : 3.4590
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 | 40 | | 0.613389 |
| 2 3 | 2 1 | 41 | | -0.274382 |
| 3 2 | 1 1 | 25 | | 0.613389 |
| 3 2 | 2 1 | 26 | | -0.274382 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.058502 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.059131 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.058502 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.059131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.192132
Printed all double excitations greater than 0.055546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3884 %
Double Excitation Contribution : 7.6116 %
||T1||/||T2|| : 3.4839
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 | 40 | | 0.616101 |
| 2 3 | 2 1 | 41 | | -0.269903 |
| 3 2 | 1 1 | 25 | | -0.616101 |
| 3 2 | 2 1 | 26 | | 0.269903 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.058877 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.059489 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.058877 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.059489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192238
Printed all double excitations greater than 0.055178
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3731144244 10.1529599562
2 0.4375731137 11.9069701181
3 0.4404787883 11.9860375458
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.204795521310487
@@ 4 2 -106.140336831948247
@@ 4 3 -106.137431157356460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2920 %
Double Excitation Contribution (+/-): 0.7372 % / 1.9708 %
||T1||/||T2|| : 5.9939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.980987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.033084 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.045954 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.035025 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.048580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197273
Printed all double excitations greater than 0.032912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0046 %
Double Excitation Contribution (+/-): 1.0693 % / 1.9261 %
||T1||/||T2|| : 5.6908
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 | 40 | | 0.619958 |
| 2 3 | 2 1 | 41 | | -0.294409 |
| 3 2 | 1 1 | 25 | | 0.619958 |
| 3 2 | 2 1 | 26 | | -0.294409 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.008313 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008739 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007741 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.007334 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.007627 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009721 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021297 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.016440 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024092 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011889 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019902 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011274 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.009144 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.011820 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.008636 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.010261 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010009 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.010543 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007376 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007961 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009531 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007856 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007825 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.026246 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.029444 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.017660 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.019596 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.019821 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.022001 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.027844 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.029771 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.011274 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.012779 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007170 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007778 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.017734 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.018651 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.010104 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011404 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.009264 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.009776 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011889 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019902 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011274 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014287 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007376 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009531 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007825 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.026246 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.029444 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.017660 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.019596 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.019821 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.022001 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008572 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014287 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.018815 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012889 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.014544 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.019203 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021100 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010331 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010889 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.016275 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.017326 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009641 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010111 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007479 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007813 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008572 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018815 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.014544 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021100 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008164 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010512 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008936 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.027844 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.029771 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.011274 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.012779 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007170 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007778 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.017734 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.018651 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010104 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011404 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.009264 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.009776 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008164 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010512 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008936 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.008313 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008739 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.007741 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.007334 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.007627 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010889 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.017326 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010111 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009721 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021297 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.016440 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024092 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.009144 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.011820 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.008636 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.010261 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010009 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.010543 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007479 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007813 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012889 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010331 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.016275 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007856 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019203 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.007961 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196982
Printed all double excitations greater than 0.006923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8981 %
Double Excitation Contribution (+/-): 1.1049 % / 1.9970 %
||T1||/||T2|| : 5.5891
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 | 40 | | 0.630368 |
| 2 3 | 2 1 | 41 | | -0.277420 |
| 3 2 | 1 1 | 25 | | -0.630368 |
| 3 2 | 2 1 | 26 | | 0.277420 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.008474 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008908 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007891 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.007471 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.007771 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011283 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022290 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016924 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024677 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.012139 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.020300 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.011497 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.008641 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011252 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.008274 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.009803 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009466 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009949 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007397 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008008 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009172 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007704 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007256 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.026872 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.030111 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.018086 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.020044 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.020274 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.022468 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.028465 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.030425 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.011505 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.013031 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007300 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007941 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.018086 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.019023 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.010302 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011628 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.009439 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.009962 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.012139 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.020300 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011497 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014976 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007397 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009172 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007256 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.026872 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.030111 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.018086 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.020044 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.020274 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.022468 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.008937 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.014976 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019389 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013420 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014917 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.019880 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021526 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010722 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.011099 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.016703 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.017592 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009874 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.010280 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007077 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007396 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008937 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019389 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.014917 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021526 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008854 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010194 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008500 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.028465 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.030425 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.011505 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.013031 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007300 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007941 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.018086 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.019023 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.010302 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011628 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.009439 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.009962 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.008854 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010194 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008500 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.008474 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008908 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.007891 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.007471 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.007771 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011099 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.017592 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010280 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011283 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022290 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.016924 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024677 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.008641 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.011252 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.008274 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.009803 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009466 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009949 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007077 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007396 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013420 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010722 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.016703 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007704 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019880 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008008 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.007045
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -106.5779099456959784
Iter. 1: Coupled cluster CCSD energy : -106.5695348295297009
Iter. 2: Coupled cluster CCSD energy : -106.5725705260741876
Iter. 3: Coupled cluster CCSD energy : -106.5744825397098055
Iter. 4: Coupled cluster CCSD energy : -106.5742169807803634
Iter. 5: Coupled cluster CCSD energy : -106.5740050149977804
Iter. 6: Coupled cluster CCSD energy : -106.5739701958412837
Iter. 7: Coupled cluster CCSD energy : -106.5739578465727533
Iter. 8: Coupled cluster CCSD energy : -106.5739590498082805
Iter. 9: Coupled cluster CCSD energy : -106.5739630482900822
Iter. 10: Coupled cluster CCSD energy : -106.5739628577095601
Iter. 11: Coupled cluster CCSD energy : -106.5739631905232017
Iter. 12: Coupled cluster CCSD energy : -106.5739633901477106
Iter. 13: Coupled cluster CCSD energy : -106.5739632964129271
Iter. 14: Coupled cluster CCSD energy : -106.5739632106422761
Iter. 15: Coupled cluster CCSD energy : -106.5739631892631394
Iter. 16: Coupled cluster CCSD energy : -106.5739632068562486
Iter. 17: Coupled cluster CCSD energy : -106.5739632065684361
CCSD energy converged to within 0.10D-07 is -106.573963206568
Final 2-norm of the CC vector function: 6.43843213D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2563760510
Total RSTAR energy: -106.5779099457
Total CCSD energy: -106.5739632066
+--------------------------------------------+
! 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: 20710
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 0.1947690048 5.2999342222
2 0.2730491085 7.4300441992
3 0.3243972541 8.8272983171
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.379194201752739
@@ 1 2 -106.300914098083595
@@ 1 3 -106.249565952500106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0126 %
Double Excitation Contribution : 4.9874 %
||T1||/||T2|| : 4.3647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.780433 |
| 1 1 | 2 4 | 86 | | -0.275158 |
| 1 1 | 3 4 | 87 | | 0.430471 |
| 1 1 | 4 4 | 88 | | -0.223693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.062251 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.057621 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | -0.049086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194949
Printed all double excitations greater than 0.044665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3611 %
Double Excitation Contribution : 4.6389 %
||T1||/||T2|| : 4.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.202287 |
| 1 1 | 2 4 | 86 | | 0.842830 |
| 1 1 | 3 4 | 87 | | 0.300164 |
| 1 1 | 4 4 | 88 | | 0.260102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.075812 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.054400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4559 %
Double Excitation Contribution : 4.5441 %
||T1||/||T2|| : 4.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.544591 |
| 1 1 | 3 4 | 87 | | 0.741408 |
| 1 1 | 4 4 | 88 | | -0.232720 |
| 1 1 | 7 4 | 91 | | -0.195581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.045546 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.053475 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | -0.048103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195403
Printed all double excitations greater than 0.042634
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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 0.1780376758 4.8446516012
2 0.2670417836 7.2665765726
3 0.3207398506 8.7277753054
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.395925530725549
@@ 1 2 -106.306921423007836
@@ 1 3 -106.253223355996568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6881 %
Double Excitation Contribution (+/-): 0.3440 % / 0.9679 %
||T1||/||T2|| : 8.6732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.762164 |
| 1 1 | 2 4 | 86 | | -0.303968 |
| 1 1 | 3 4 | 87 | | 0.463191 |
| 1 1 | 4 4 | 88 | | -0.235603 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.025307 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5146 %
Double Excitation Contribution (+/-): 0.3585 % / 1.1269 %
||T1||/||T2|| : 8.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.224333 |
| 1 1 | 2 4 | 86 | | 0.822068 |
| 1 1 | 3 4 | 87 | | 0.334192 |
| 1 1 | 4 4 | 88 | | 0.265015 |
| 1 1 | 6 4 | 90 | | -0.253604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.025232 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.027691 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.026038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4526 %
Double Excitation Contribution (+/-): 0.3674 % / 1.1800 %
||T1||/||T2|| : 7.9765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.592675 |
| 1 1 | 3 4 | 87 | | 0.723495 |
| 1 1 | 4 4 | 88 | | -0.218799 |
| 1 1 | 7 4 | 91 | | -0.214343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.032568 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.026541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024879
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2651469291 7.2150149603
2 0.3495479120 9.5116825332
3 0.3993086276 10.8657404850
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.308816277450575
@@ 2 2 -106.224415294569951
@@ 2 3 -106.174654578930330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3418 %
Double Excitation Contribution : 4.6582 %
||T1||/||T2|| : 4.5241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.834140 |
| 2 1 | 2 4 | 47 | | -0.471378 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.044979 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.063658 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.052907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3585 %
Double Excitation Contribution : 4.6415 %
||T1||/||T2|| : 4.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.486908 |
| 2 1 | 2 4 | 47 | | 0.805410 |
| 2 1 | 4 4 | 49 | | -0.243205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.044266 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.058438 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.049912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2816 %
Double Excitation Contribution : 4.7184 %
||T1||/||T2|| : 4.4937
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 | 61 | | 0.770501 |
| 1 2 | 2 1 | 62 | | -0.315804 |
| 1 2 | 3 1 | 63 | | 0.415015 |
| 1 2 | 4 1 | 64 | | -0.239302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.044101 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.051563 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.048241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043444
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2627804991 7.1506211246
2 0.3472616732 9.4494708114
3 0.3924191192 10.6782674247
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.311182707442796
@@ 2 2 -106.226701533346116
@@ 2 3 -106.181544087337912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5036 %
Double Excitation Contribution (+/-): 0.3410 % / 1.1554 %
||T1||/||T2|| : 8.1133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.832899 |
| 2 1 | 2 4 | 47 | | -0.496996 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.031785 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.026463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4827 %
Double Excitation Contribution (+/-): 0.3521 % / 1.1651 %
||T1||/||T2|| : 8.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.517541 |
| 2 1 | 2 4 | 47 | | 0.801611 |
| 2 1 | 4 4 | 49 | | -0.259368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.029235 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.025019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6021 %
Double Excitation Contribution (+/-): 0.3343 % / 1.0636 %
||T1||/||T2|| : 8.3986
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 | 61 | | 0.758559 |
| 1 2 | 2 1 | 62 | | -0.338620 |
| 1 2 | 3 1 | 63 | | 0.421690 |
| 1 2 | 4 1 | 64 | | -0.274232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 4 3 | 47 57 | (-) 5311 | 0.005037 |
| 2 1 1 1 | 2 27 2 3 | 17 83 | (-) 7725 | 0.007319 |
| 2 1 1 1 | 11 8 2 4 | 26 92 | (-) 8580 | -0.006032 |
| 2 1 1 1 | 13 8 2 4 | 28 92 | (-) 8582 | 0.006024 |
| 2 1 1 1 | 15 8 2 4 | 30 92 | (-) 8584 | -0.009028 |
| 2 1 1 1 | 5 8 3 4 | 35 92 | (-) 8589 | 0.008033 |
| 2 1 1 1 | 7 8 3 4 | 37 92 | (-) 8591 | -0.007965 |
| 2 1 1 1 | 11 8 3 4 | 41 92 | (-) 8595 | 0.004983 |
| 2 1 1 1 | 6 8 4 4 | 51 92 | (-) 8605 | 0.016108 |
| 2 1 1 1 | 7 8 4 4 | 52 92 | (-) 8606 | -0.011091 |
| 2 1 1 1 | 8 8 4 4 | 53 92 | (-) 8607 | 0.015743 |
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.021279 |
| 2 1 1 1 | 12 8 4 4 | 57 92 | (-) 8611 | -0.012669 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | (-) 8612 | 0.005312 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | (+) 8649 | 0.011701 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | (-) 8649 | -0.015034 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.009065 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.011017 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | (+) 8651 | -0.015666 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.019714 |
| 2 1 1 1 | 6 9 1 4 | 6 93 | (+) 8654 | 0.007525 |
| 2 1 1 1 | 6 9 1 4 | 6 93 | (-) 8654 | -0.009140 |
| 2 1 1 1 | 7 9 1 4 | 7 93 | (+) 8655 | 0.014855 |
| 2 1 1 1 | 7 9 1 4 | 7 93 | (-) 8655 | -0.018321 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | (+) 8656 | 0.007672 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | (-) 8656 | -0.009444 |
| 2 1 1 1 | 10 9 1 4 | 10 93 | (-) 8658 | -0.004882 |
| 2 1 1 1 | 5 10 1 4 | 5 94 | (-) 8747 | -0.005765 |
| 2 1 1 1 | 6 10 1 4 | 6 94 | (-) 8748 | 0.004805 |
| 2 1 1 1 | 7 10 1 4 | 7 94 | (-) 8749 | -0.005305 |
| 2 1 1 1 | 10 10 1 4 | 10 94 | (-) 8752 | -0.009810 |
| 2 1 1 1 | 1 10 2 4 | 16 94 | (-) 8758 | -0.007637 |
| 2 1 1 1 | 3 10 2 4 | 18 94 | (-) 8760 | -0.004970 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | (-) 8776 | 0.007102 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.006072 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | -0.009737 |
| 2 1 1 1 | 9 10 3 4 | 39 94 | (-) 8781 | 0.005378 |
| 2 1 1 1 | 10 10 3 4 | 40 94 | (-) 8782 | 0.009755 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | 0.005571 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | (-) 8791 | 0.006422 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.005270 |
| 2 1 1 1 | 6 10 4 4 | 51 94 | (+) 8793 | 0.006166 |
| 2 1 1 1 | 6 10 4 4 | 51 94 | (-) 8793 | -0.008219 |
| 2 1 1 1 | 10 10 4 4 | 55 94 | (+) 8797 | -0.006024 |
| 2 1 1 1 | 10 10 4 4 | 55 94 | (-) 8797 | 0.007622 |
| 2 1 1 1 | 2 11 3 4 | 32 95 | (-) 8868 | -0.005156 |
| 2 1 1 1 | 8 11 4 4 | 53 95 | (+) 8889 | 0.005535 |
| 2 1 1 1 | 8 11 4 4 | 53 95 | (-) 8889 | 0.008803 |
| 2 1 1 1 | 9 11 4 4 | 54 95 | (-) 8890 | -0.005189 |
| 2 1 1 1 | 10 11 4 4 | 55 95 | (-) 8891 | 0.010147 |
| 2 1 1 1 | 13 11 4 4 | 58 95 | (-) 8894 | 0.010055 |
| 2 1 1 1 | 14 11 4 4 | 59 95 | (-) 8895 | -0.008869 |
| 2 1 1 1 | 3 12 1 4 | 3 96 | (+) 8933 | 0.005879 |
| 2 1 1 1 | 3 12 1 4 | 3 96 | (-) 8933 | -0.008627 |
| 2 1 1 1 | 4 12 1 4 | 4 96 | (-) 8934 | -0.005270 |
| 2 1 1 1 | 5 12 1 4 | 5 96 | (+) 8935 | -0.008829 |
| 2 1 1 1 | 5 12 1 4 | 5 96 | (-) 8935 | 0.012007 |
| 2 1 1 1 | 9 12 1 4 | 9 96 | (+) 8939 | 0.008919 |
| 2 1 1 1 | 9 12 1 4 | 9 96 | (-) 8939 | -0.011213 |
| 2 1 1 1 | 12 13 1 4 | 12 97 | (-) 9036 | -0.006747 |
| 2 1 1 1 | 3 13 2 4 | 18 97 | (-) 9042 | -0.005458 |
| 2 1 1 1 | 8 13 3 4 | 38 97 | (-) 9062 | -0.006928 |
| 2 1 1 1 | 12 13 3 4 | 42 97 | (-) 9066 | 0.007756 |
| 2 1 1 1 | 6 13 4 4 | 51 97 | (-) 9075 | 0.005092 |
| 2 1 1 1 | 8 13 4 4 | 53 97 | (-) 9077 | -0.006793 |
| 2 1 1 1 | 12 13 4 4 | 57 97 | (+) 9081 | -0.004736 |
| 2 1 1 1 | 12 13 4 4 | 57 97 | (-) 9081 | 0.006441 |
| 2 1 1 1 | 9 16 1 4 | 9 100 | (+) 9315 | 0.016977 |
| 2 1 1 1 | 10 16 1 4 | 10 100 | (+) 9316 | -0.007440 |
| 2 1 1 1 | 11 16 1 4 | 11 100 | (+) 9317 | 0.007450 |
| 2 1 1 1 | 12 16 1 4 | 12 100 | (+) 9318 | -0.005497 |
| 2 1 1 1 | 12 17 4 4 | 57 101 | (+) 9457 | -0.008294 |
| 2 1 1 1 | 11 19 1 4 | 11 103 | (+) 9599 | 0.004875 |
| 2 1 1 1 | 15 25 1 4 | 15 109 | (+) 10167 | 0.015018 |
| 2 1 1 1 | 1 25 2 4 | 16 109 | (+) 10168 | -0.006557 |
| 2 1 1 1 | 2 25 2 4 | 17 109 | (+) 10169 | 0.007863 |
| 2 1 1 1 | 3 25 2 4 | 18 109 | (+) 10170 | -0.004768 |
| 2 1 1 1 | 2 28 2 4 | 17 112 | (+) 10451 | 0.009158 |
| 1 1 2 1 | 3 25 1 3 | 63 81 | (-) 7583 | -0.004918 |
| 1 1 2 1 | 2 8 1 4 | 62 92 | (-) 8616 | 0.017694 |
| 1 1 2 1 | 4 8 1 4 | 64 92 | (-) 8618 | 0.011580 |
| 1 1 2 1 | 6 8 1 4 | 66 92 | (-) 8620 | -0.010310 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | (-) 8633 | 0.007393 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.017117 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.013435 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.023471 |
| 1 1 2 1 | 25 8 1 4 | 85 92 | (-) 8639 | -0.011274 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | (-) 8640 | -0.023185 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.011864 |
| 1 1 2 1 | 4 11 1 4 | 64 95 | (-) 8900 | 0.009661 |
| 1 1 2 1 | 6 11 1 4 | 66 95 | (-) 8902 | 0.006410 |
| 1 1 2 1 | 8 11 1 4 | 68 95 | (-) 8904 | -0.006276 |
| 1 1 2 1 | 22 11 1 4 | 82 95 | (-) 8918 | -0.008987 |
| 1 1 2 1 | 23 11 1 4 | 83 95 | (-) 8919 | -0.006548 |
| 1 1 2 1 | 24 11 1 4 | 84 95 | (-) 8920 | 0.013170 |
| 1 1 2 1 | 27 11 1 4 | 87 95 | (-) 8923 | -0.005003 |
| 1 1 2 1 | 28 11 1 4 | 88 95 | (-) 8924 | -0.013532 |
| 1 1 2 1 | 17 18 1 4 | 77 102 | (+) 9571 | -0.006853 |
| 4 1 3 1 | 1 8 1 4 | 89 92 | (-) 8643 | -0.005654 |
| 4 1 3 1 | 6 8 1 4 | 94 92 | (+) 8648 | -0.005058 |
| 4 1 3 1 | 6 8 1 4 | 94 92 | (-) 8648 | 0.006571 |
| 4 1 3 1 | 1 11 1 4 | 89 95 | (-) 8925 | -0.005631 |
| 2 2 1 2 | 7 1 3 1 | 37 113 | (+) 10565 | -0.006330 |
| 2 2 1 2 | 4 3 2 1 | 19 115 | (+) 10735 | -0.008899 |
| 2 2 1 2 | 6 3 2 1 | 21 115 | (+) 10737 | -0.005452 |
| 2 2 1 2 | 9 4 3 1 | 39 116 | (-) 10849 | 0.008990 |
| 2 2 1 2 | 11 4 3 1 | 41 116 | (-) 10851 | 0.005015 |
| 2 3 1 3 | 7 12 1 1 | 7 139 | (-) 12979 | -0.008990 |
| 2 3 1 3 | 9 12 1 1 | 9 139 | (-) 12981 | -0.005015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.004729
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2651469291 7.2150149603
2 0.3495479120 9.5116825332
3 0.3993086276 10.8657404850
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.308816277450575
@@ 3 2 -106.224415294569965
@@ 3 3 -106.174654578930330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3418 %
Double Excitation Contribution : 4.6582 %
||T1||/||T2|| : 4.5241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.834140 |
| 3 1 | 2 4 | 47 | | -0.471378 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.044979 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.063658 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.052907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3585 %
Double Excitation Contribution : 4.6415 %
||T1||/||T2|| : 4.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.486908 |
| 3 1 | 2 4 | 47 | | 0.805410 |
| 3 1 | 4 4 | 49 | | -0.243205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.044266 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.058438 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.049912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2816 %
Double Excitation Contribution : 4.7184 %
||T1||/||T2|| : 4.4937
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 | 67 | | 0.770501 |
| 1 3 | 2 1 | 68 | | -0.315804 |
| 1 3 | 3 1 | 69 | | 0.415015 |
| 1 3 | 4 1 | 70 | | -0.239302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.051563 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.048241 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.044101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043444
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2627804991 7.1506211246
2 0.3472616732 9.4494708114
3 0.3924191192 10.6782674247
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.311182707442796
@@ 3 2 -106.226701533346144
@@ 3 3 -106.181544087337912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5036 %
Double Excitation Contribution (+/-): 0.3410 % / 1.1554 %
||T1||/||T2|| : 8.1133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.832899 |
| 3 1 | 2 4 | 47 | | -0.496996 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.031785 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.026463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4827 %
Double Excitation Contribution (+/-): 0.3521 % / 1.1651 %
||T1||/||T2|| : 8.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.517541 |
| 3 1 | 2 4 | 47 | | 0.801611 |
| 3 1 | 4 4 | 49 | | -0.259368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.029235 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.025019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6021 %
Double Excitation Contribution (+/-): 0.3343 % / 1.0636 %
||T1||/||T2|| : 8.3986
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 | 67 | | 0.758559 |
| 1 3 | 2 1 | 68 | | -0.338620 |
| 1 3 | 3 1 | 69 | | 0.421690 |
| 1 3 | 4 1 | 70 | | -0.274232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 4 3 | 47 57 | (-) 5311 | 0.005037 |
| 3 1 1 1 | 2 27 2 3 | 17 83 | (-) 7725 | 0.007319 |
| 3 1 1 1 | 2 17 3 4 | 32 101 | (-) 9432 | -0.006032 |
| 3 1 1 1 | 4 17 3 4 | 34 101 | (-) 9434 | 0.006024 |
| 3 1 1 1 | 6 17 3 4 | 36 101 | (-) 9436 | -0.009028 |
| 3 1 1 1 | 11 17 3 4 | 41 101 | (-) 9441 | 0.008033 |
| 3 1 1 1 | 13 17 3 4 | 43 101 | (-) 9443 | -0.007965 |
| 3 1 1 1 | 2 17 4 4 | 47 101 | (-) 9447 | 0.004983 |
| 3 1 1 1 | 12 17 4 4 | 57 101 | (-) 9457 | 0.016108 |
| 3 1 1 1 | 13 17 4 4 | 58 101 | (-) 9458 | -0.011091 |
| 3 1 1 1 | 14 17 4 4 | 59 101 | (-) 9459 | 0.015743 |
| 3 1 1 1 | 1 18 1 4 | 1 102 | (-) 9495 | -0.004882 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | (-) 9500 | 0.007393 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.017117 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.013435 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.023471 |
| 3 1 1 1 | 12 18 1 4 | 12 102 | (-) 9506 | -0.011274 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | (-) 9507 | -0.023185 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.011864 |
| 3 1 1 1 | 1 18 2 4 | 16 102 | (-) 9510 | -0.005654 |
| 3 1 1 1 | 11 19 1 4 | 11 103 | (-) 9599 | -0.005765 |
| 3 1 1 1 | 12 19 1 4 | 12 103 | (-) 9600 | 0.004805 |
| 3 1 1 1 | 13 19 1 4 | 13 103 | (-) 9601 | -0.005305 |
| 3 1 1 1 | 1 19 2 4 | 16 103 | (-) 9604 | -0.009810 |
| 3 1 1 1 | 7 19 2 4 | 22 103 | (-) 9610 | -0.007637 |
| 3 1 1 1 | 9 19 2 4 | 24 103 | (-) 9612 | -0.004970 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | (-) 9628 | 0.006422 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.005270 |
| 3 1 1 1 | 12 19 3 4 | 42 103 | (-) 9630 | -0.008219 |
| 3 1 1 1 | 1 19 4 4 | 46 103 | (-) 9634 | 0.007622 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | (-) 9643 | 0.007102 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.006072 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | -0.009737 |
| 3 1 1 1 | 15 19 4 4 | 60 103 | (-) 9648 | 0.005378 |
| 3 1 1 1 | 8 20 3 4 | 38 104 | (-) 9720 | -0.005156 |
| 3 1 1 1 | 14 20 4 4 | 59 104 | (+) 9741 | 0.005535 |
| 3 1 1 1 | 14 20 4 4 | 59 104 | (-) 9741 | 0.008803 |
| 3 1 1 1 | 15 20 4 4 | 60 104 | (-) 9742 | -0.005189 |
| 3 1 1 1 | 9 21 1 4 | 9 105 | (-) 9785 | -0.008987 |
| 3 1 1 1 | 10 21 1 4 | 10 105 | (-) 9786 | -0.006548 |
| 3 1 1 1 | 11 21 1 4 | 11 105 | (-) 9787 | 0.013170 |
| 3 1 1 1 | 14 21 1 4 | 14 105 | (-) 9790 | -0.005003 |
| 3 1 1 1 | 15 21 1 4 | 15 105 | (-) 9791 | -0.013532 |
| 3 1 1 1 | 1 21 2 4 | 16 105 | (-) 9792 | -0.005631 |
| 3 1 1 1 | 3 22 2 4 | 18 106 | (-) 9888 | -0.006747 |
| 3 1 1 1 | 9 22 2 4 | 24 106 | (-) 9894 | -0.005458 |
| 3 1 1 1 | 12 22 3 4 | 42 106 | (-) 9912 | 0.005092 |
| 3 1 1 1 | 14 22 3 4 | 44 106 | (-) 9914 | -0.006793 |
| 3 1 1 1 | 3 22 4 4 | 48 106 | (-) 9918 | 0.006441 |
| 3 1 1 1 | 14 22 4 4 | 59 106 | (-) 9929 | -0.006928 |
| 3 1 1 1 | 15 25 1 4 | 15 109 | (+) 10167 | 0.016977 |
| 3 1 1 1 | 1 25 2 4 | 16 109 | (+) 10168 | -0.007440 |
| 3 1 1 1 | 2 25 2 4 | 17 109 | (+) 10169 | 0.007450 |
| 3 1 1 1 | 3 25 2 4 | 18 109 | (+) 10170 | -0.005497 |
| 3 1 1 1 | 2 28 2 4 | 17 112 | (+) 10451 | 0.004875 |
| 4 1 2 1 | 3 25 1 3 | 63 81 | (-) 7583 | -0.004918 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.021279 |
| 4 1 2 1 | 3 17 1 4 | 63 101 | (-) 9463 | -0.012669 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | (-) 9464 | 0.005312 |
| 4 1 2 1 | 1 19 1 4 | 61 103 | (-) 9649 | 0.009755 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | 0.005571 |
| 4 1 2 1 | 1 20 1 4 | 61 104 | (-) 9743 | 0.010147 |
| 4 1 2 1 | 4 20 1 4 | 64 104 | (-) 9746 | 0.010055 |
| 4 1 2 1 | 5 20 1 4 | 65 104 | (-) 9747 | -0.008869 |
| 4 1 2 1 | 3 22 1 4 | 63 106 | (-) 9933 | 0.007756 |
| 4 1 2 1 | 3 26 1 4 | 63 110 | (+) 10309 | -0.008294 |
| 1 1 3 1 | 7 12 1 4 | 73 96 | (-) 9003 | -0.008990 |
| 1 1 3 1 | 9 12 1 4 | 75 96 | (-) 9005 | -0.005015 |
| 1 1 3 1 | 2 17 1 4 | 68 101 | (-) 9468 | 0.017694 |
| 1 1 3 1 | 4 17 1 4 | 70 101 | (-) 9470 | 0.011580 |
| 1 1 3 1 | 6 17 1 4 | 72 101 | (-) 9472 | -0.010310 |
| 1 1 3 1 | 19 17 1 4 | 85 101 | (-) 9485 | 0.006571 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | (-) 9486 | -0.015034 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.011017 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.019714 |
| 1 1 3 1 | 25 17 1 4 | 91 101 | (-) 9491 | -0.009140 |
| 1 1 3 1 | 26 17 1 4 | 92 101 | (-) 9492 | -0.018321 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | (-) 9493 | -0.009444 |
| 1 1 3 1 | 4 20 1 4 | 70 104 | (-) 9752 | 0.009661 |
| 1 1 3 1 | 6 20 1 4 | 72 104 | (-) 9754 | 0.006410 |
| 1 1 3 1 | 8 20 1 4 | 74 104 | (-) 9756 | -0.006276 |
| 1 1 3 1 | 22 20 1 4 | 88 104 | (-) 9770 | -0.008627 |
| 1 1 3 1 | 23 20 1 4 | 89 104 | (-) 9771 | -0.005270 |
| 1 1 3 1 | 24 20 1 4 | 90 104 | (-) 9772 | 0.012007 |
| 1 1 3 1 | 28 20 1 4 | 94 104 | (-) 9776 | -0.011213 |
| 1 1 3 1 | 17 27 1 4 | 83 111 | (+) 10423 | -0.006853 |
| 3 2 1 2 | 6 6 2 1 | 21 118 | (+) 11019 | 0.015018 |
| 3 2 1 2 | 7 6 2 1 | 22 118 | (+) 11020 | -0.006557 |
| 3 2 1 2 | 8 6 2 1 | 23 118 | (+) 11021 | 0.007863 |
| 3 2 1 2 | 9 6 2 1 | 24 118 | (+) 11022 | -0.004768 |
| 3 2 1 2 | 8 9 2 1 | 23 121 | (+) 11303 | 0.009158 |
| 3 2 1 2 | 13 10 3 1 | 43 122 | (+) 11417 | -0.006330 |
| 3 2 1 2 | 10 12 2 1 | 25 124 | (+) 11587 | -0.008899 |
| 3 2 1 2 | 12 12 2 1 | 27 124 | (+) 11589 | -0.005452 |
| 3 2 1 2 | 15 13 3 1 | 45 125 | (-) 11701 | -0.008990 |
| 3 2 1 2 | 2 13 4 1 | 47 125 | (-) 11703 | -0.005015 |
| 4 1 1 2 | 1 10 1 1 | 1 70 | (+) 17075 | 0.005058 |
| 4 1 1 2 | 1 15 3 1 | 13 75 | (+) 17357 | 0.015666 |
| 4 1 1 2 | 2 15 3 1 | 14 75 | (+) 17358 | -0.006166 |
| 4 1 1 2 | 3 15 3 1 | 15 75 | (+) 17359 | 0.008829 |
| 4 1 1 2 | 5 22 2 1 | 11 82 | (+) 17733 | -0.014855 |
| 4 1 1 2 | 6 22 2 1 | 12 82 | (+) 17734 | 0.006024 |
| 4 1 1 2 | 1 22 3 1 | 13 82 | (+) 17735 | -0.008919 |
| 4 1 1 2 | 2 22 3 1 | 14 82 | (+) 17736 | 0.004736 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.009065 |
| 3 1 2 2 | 1 20 1 1 | 25 80 | (+) 17639 | -0.007525 |
| 2 1 3 2 | 2 11 1 1 | 41 71 | (+) 17169 | -0.011701 |
| 2 1 3 2 | 4 11 1 1 | 43 71 | (+) 17171 | -0.005879 |
| 2 1 3 2 | 12 23 1 1 | 51 83 | (+) 17827 | -0.007672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.004729
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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 0.4029308578 10.9643063829
2 0.4734893912 12.8843017444
3 0.4751588800 12.9297308440
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.171032348723330
@@ 4 2 -106.100473815328542
@@ 4 3 -106.098804326584002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3376 %
Double Excitation Contribution : 4.6624 %
||T1||/||T2|| : 4.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.969410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.060987 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.046381 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.050930 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.071828 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.046381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5806 %
Double Excitation Contribution : 4.4194 %
||T1||/||T2|| : 4.6506
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 | 40 | | 0.591190 |
| 2 3 | 2 1 | 41 | | -0.330003 |
| 3 2 | 1 1 | 25 | | 0.591190 |
| 3 2 | 2 1 | 26 | | -0.330003 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.011480 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.011480 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014057 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013958 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013958 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014057 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.009330 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.009567 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.013934 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.012510 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.012148 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.013343 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.028447 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.022782 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.036566 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.019483 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035012 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.019806 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008818 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.014863 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.009996 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.013921 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.017760 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | 12477 | -0.010770 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.008774 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.014915 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.010048 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.017807 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015691 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.026401 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.019570 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.022645 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.009027 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.036015 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.016913 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027953 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018124 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.015436 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.019483 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.035012 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.019806 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008818 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | -0.008457 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.008774 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.014915 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.010048 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.017807 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015691 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.026401 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.019570 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.022645 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.011575 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.023662 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.018853 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.029265 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.016247 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.027043 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.015866 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014702 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.009542 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | -0.008457 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.009330 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009567 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.011575 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.023662 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.018853 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.029265 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.009201 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.017045 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.012155 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021275 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.009661 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019793 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.009905 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.009027 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.036015 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.016913 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027953 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018124 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.015436 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.009201 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.017045 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.012155 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.021275 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009661 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019793 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.009905 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.013934 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.012510 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.012148 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.016247 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027043 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.015866 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.013343 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.028447 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.022782 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.036566 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.014863 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.009996 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | 0.013921 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.017760 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | 14607 | -0.010770 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014702 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.009542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.008409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7248 %
Double Excitation Contribution : 4.2752 %
||T1||/||T2|| : 4.7319
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 | 40 | | 0.594210 |
| 2 3 | 2 1 | 41 | | -0.326373 |
| 3 2 | 1 1 | 25 | | -0.594210 |
| 3 2 | 2 1 | 26 | | 0.326373 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.011543 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.011543 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014158 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014158 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014158 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014158 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.009314 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.009605 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.013964 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012568 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.012191 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.011455 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.027456 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.022524 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.036359 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.019498 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035029 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.019846 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008827 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.014786 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.009915 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.013879 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017573 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | 12477 | 0.010736 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.008351 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.014217 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.009729 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.017345 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015652 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.026558 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.019676 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.022791 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.009083 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.036209 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.017023 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.028087 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018217 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.015507 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.019498 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.035029 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.019846 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008827 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | -0.008362 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.008351 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.014217 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.009729 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.017345 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015652 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.026558 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.019676 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.022791 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.011455 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.023549 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.018831 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.029317 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016301 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027215 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.015972 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014533 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.009445 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.008362 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.009314 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009605 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.011455 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.023549 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.018831 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.029317 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.014217 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.011107 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.020199 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.009353 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019254 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.009663 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.009083 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.036209 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.017023 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.028087 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018217 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.015507 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.014217 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.011107 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.020199 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.009353 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019254 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.009663 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.013964 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.012568 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.012191 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.016301 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027215 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.015972 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.011455 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.027456 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.022524 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.036359 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.014786 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.009915 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | 0.013879 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.017573 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | 14607 | -0.010736 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014533 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.009445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195678
Printed all double excitations greater than 0.008271
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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 0.4031469214 10.9701857708
2 0.4699952505 12.7892213395
3 0.4747400780 12.9183346623
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.170816285185694
@@ 4 2 -106.103967956021805
@@ 4 3 -106.099223128570927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4433 %
Double Excitation Contribution (+/-): 0.3682 % / 1.1886 %
||T1||/||T2|| : 7.9522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.985192 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.030873 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.025314 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.036377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5141 %
Double Excitation Contribution (+/-): 0.4202 % / 1.0657 %
||T1||/||T2|| : 8.1423
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 | 40 | | 0.584155 |
| 2 3 | 2 1 | 41 | | -0.352577 |
| 3 2 | 1 1 | 25 | | 0.584155 |
| 3 2 | 2 1 | 26 | | -0.352577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.005661 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.005661 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006861 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006952 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006952 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006861 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005595 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006868 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006175 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.004943 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005997 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005561 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013398 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.011019 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017858 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009579 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.017281 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.009786 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.006290 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008197 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.005500 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.006124 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.007609 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008213 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009596 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.005828 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005960 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006099 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008817 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006908 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008265 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.011203 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.013163 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008316 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.009741 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.009592 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.011275 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015534 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.017819 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.006911 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.008403 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012007 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013824 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007164 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008959 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.006537 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007629 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009579 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017281 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.009786 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007161 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005960 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008817 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008265 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.011203 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.013163 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.008316 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.009741 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.009592 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.011275 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007161 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010887 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.007171 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.009022 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011458 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014197 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006833 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007966 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010974 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.013312 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.006651 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.007823 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006857 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007909 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.005133 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.010887 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.009022 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014197 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007474 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.005959 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010803 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.005103 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010539 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.005332 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.015534 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.017819 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.006911 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.008403 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012007 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013824 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007164 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008959 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.006537 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007629 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007474 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.005959 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010803 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005103 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010539 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.005332 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005595 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006868 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006175 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.004943 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.005997 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007966 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013312 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.007823 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005561 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013398 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.011019 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017858 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.006290 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.008197 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.005500 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.006124 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.007609 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008213 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009596 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.005828 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006857 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007909 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.005133 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.007171 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006833 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010974 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006908 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011458 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006099 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.006651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.004876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4592 %
Double Excitation Contribution (+/-): 0.4322 % / 1.1085 %
||T1||/||T2|| : 7.9940
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 | 40 | | 0.601005 |
| 2 3 | 2 1 | 41 | | -0.333093 |
| 3 2 | 1 1 | 25 | | -0.601005 |
| 3 2 | 2 1 | 26 | | 0.333093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.005850 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.005850 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007091 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007091 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007091 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007091 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005769 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007077 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006357 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.005091 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006165 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.006707 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.014367 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.011533 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018552 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009898 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017829 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.010090 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.005878 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007683 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.005134 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.005779 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.007148 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007663 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008974 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.005486 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.005867 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006181 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008458 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006907 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007698 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.011518 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.013502 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.008556 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.010001 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.009855 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.011552 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.015975 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.018317 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.007092 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.008610 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012339 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014208 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007367 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009213 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.006720 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007844 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009898 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017829 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010090 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007665 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005867 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008458 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007698 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.011518 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.013502 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.008556 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.010001 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.009855 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.011552 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007665 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.011318 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.007594 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.009348 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012080 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.014622 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007226 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008208 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011488 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013632 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.006946 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.008021 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006423 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007430 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011318 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.009348 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014622 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008373 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.006065 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010629 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010084 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.005061 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.015975 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.018317 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.007092 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.008610 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012339 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.014208 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007367 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009213 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.006720 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007844 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.008373 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.006065 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010629 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010084 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.005061 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005769 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007077 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006357 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.005091 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006165 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008208 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013632 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008021 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006707 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014367 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.011533 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018552 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.005878 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.007683 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.005134 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.005779 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.007148 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007663 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008974 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.005486 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006423 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007430 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.007594 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007226 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011488 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006907 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012080 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006181 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.006946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.004965
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -106.5739632065684361
Iter. 1: Coupled cluster CC3 energy : -106.5832826762458438
Iter. 2: Coupled cluster CC3 energy : -106.5826386291853538
Iter. 3: Coupled cluster CC3 energy : -106.5827608457487514
Iter. 4: Coupled cluster CC3 energy : -106.5828353147542060
Iter. 5: Coupled cluster CC3 energy : -106.5828560622464352
Iter. 6: Coupled cluster CC3 energy : -106.5828507596320378
Iter. 7: Coupled cluster CC3 energy : -106.5828551938161723
Iter. 8: Coupled cluster CC3 energy : -106.5828566818310037
Iter. 9: Coupled cluster CC3 energy : -106.5828561002121546
Iter. 10: Coupled cluster CC3 energy : -106.5828561964867305
Iter. 11: Coupled cluster CC3 energy : -106.5828561931042771
CC3 energy converged to within 0.10D-07 is -106.582856193104
Final 2-norm of the CC vector function: 1.41891766D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2563760510
Total RSTAR energy: -106.5739632066
Total CC3 energy: -106.5828561931
+--------------------------------------------+
! 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: 20710
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= 0.324397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1928197459 5.2468921890
2 0.2724480847 7.4136895105
3 0.3239550352 8.8152649285
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.390036447200828
@@ 1 2 -106.310408108388060
@@ 1 3 -106.258901157942944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3483 %
Double Excitation Contribution : 9.6517 %
||T1||/||T2|| : 3.0596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.761382 |
| 1 1 | 2 4 | 86 | | -0.262128 |
| 1 1 | 3 4 | 87 | | 0.426571 |
| 1 1 | 4 4 | 88 | | -0.210732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.079602 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.079765 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.111327 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.190103
Printed all double excitations greater than 0.062134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5773 %
Double Excitation Contribution : 8.4227 %
||T1||/||T2|| : 3.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.825412 |
| 1 1 | 3 4 | 87 | | 0.296964 |
| 1 1 | 4 4 | 88 | | 0.259831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.065673 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.061045 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.112430 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.065688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.191392
Printed all double excitations greater than 0.058044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7782 %
Double Excitation Contribution : 8.2218 %
||T1||/||T2|| : 3.3411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.536247 |
| 1 1 | 3 4 | 87 | | 0.725051 |
| 1 1 | 4 4 | 88 | | -0.223429 |
| 1 1 | 7 4 | 91 | | -0.194744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.057634 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.071392 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.059352 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.061142 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.077523 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.059143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191602
Printed all double excitations greater than 0.057347
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= 0.323955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192821 5.246913
2 0.272448 7.413683
3 0.323955 8.815252
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.258901643396968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3483 %
Double Excitation Contribution : 9.6517 %
||T1||/||T2|| : 3.0596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.761383 |
| 1 1 | 2 4 | 86 | | -0.262128 |
| 1 1 | 3 4 | 87 | | 0.426569 |
| 1 1 | 4 4 | 88 | | -0.210732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.079603 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.079765 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.111327 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.190103
Printed all double excitations greater than 0.062134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5773 %
Double Excitation Contribution : 8.4227 %
||T1||/||T2|| : 3.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.825412 |
| 1 1 | 3 4 | 87 | | 0.296963 |
| 1 1 | 4 4 | 88 | | 0.259831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.065673 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.061045 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.112430 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.065688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.191392
Printed all double excitations greater than 0.058044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7782 %
Double Excitation Contribution : 8.2218 %
||T1||/||T2|| : 3.3411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.536245 |
| 1 1 | 3 4 | 87 | | 0.725053 |
| 1 1 | 4 4 | 88 | | -0.223429 |
| 1 1 | 7 4 | 91 | | -0.194745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.057634 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.071392 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.059352 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.061142 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.077523 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.059143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191602
Printed all double excitations greater than 0.057347
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= 0.272448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192902 5.249131
2 0.272481 7.414578
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.310375446632221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5405 %
Double Excitation Contribution : 9.4595 %
||T1||/||T2|| : 3.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.762154 |
| 1 1 | 2 4 | 86 | | -0.262709 |
| 1 1 | 3 4 | 87 | | 0.426799 |
| 1 1 | 4 4 | 88 | | -0.211192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.078062 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.078344 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.109425 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.190306
Printed all double excitations greater than 0.061512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7200 %
Double Excitation Contribution : 8.2800 %
||T1||/||T2|| : 3.3282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.826021 |
| 1 1 | 3 4 | 87 | | 0.297265 |
| 1 1 | 4 4 | 88 | | 0.259871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.064390 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.060048 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.111298 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.065456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.191541
Printed all double excitations greater than 0.057550
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193009 5.252041
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193009 5.252039
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 -106.389847319506188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8047 %
Double Excitation Contribution : 9.1953 %
||T1||/||T2|| : 3.1425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.763136 |
| 1 1 | 2 4 | 86 | | -0.263315 |
| 1 1 | 3 4 | 87 | | 0.427223 |
| 1 1 | 4 4 | 88 | | -0.212045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.075928 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.076347 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.106795 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.082831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.190583
Printed all double excitations greater than 0.060648
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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= 0.320740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1810452463 4.9264917554
2 0.2681087152 7.2956092587
3 0.3209535869 8.7335913675
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.401810946842858
@@ 1 2 -106.314747477928606
@@ 1 3 -106.261902606176349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8144 %
Double Excitation Contribution (+/-): 0.5977 % / 1.5879 %
||T1||/||T2|| : 6.6898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.761218 |
| 1 1 | 2 4 | 86 | | -0.300148 |
| 1 1 | 3 4 | 87 | | 0.459669 |
| 1 1 | 4 4 | 88 | | -0.234029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.039301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2094 %
Double Excitation Contribution (+/-): 0.6608 % / 2.1298 %
||T1||/||T2|| : 5.9021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.216794 |
| 1 1 | 2 4 | 86 | | 0.821511 |
| 1 1 | 3 4 | 87 | | 0.323933 |
| 1 1 | 4 4 | 88 | | 0.268157 |
| 1 1 | 6 4 | 90 | | -0.247445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.048327 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.042579 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0298 %
Double Excitation Contribution (+/-): 0.6954 % / 2.2748 %
||T1||/||T2|| : 5.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.581342 |
| 1 1 | 3 4 | 87 | | 0.724067 |
| 1 1 | 4 4 | 88 | | -0.217312 |
| 1 1 | 7 4 | 91 | | -0.214686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.060725 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.035571 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.040190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034468
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= 0.320954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181047 4.926539
2 0.268111 7.295661
3 0.320956 8.733645
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.261900633829086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8144 %
Double Excitation Contribution (+/-): 0.5977 % / 1.5879 %
||T1||/||T2|| : 6.6898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.761217 |
| 1 1 | 2 4 | 86 | | -0.300150 |
| 1 1 | 3 4 | 87 | | 0.459669 |
| 1 1 | 4 4 | 88 | | -0.234030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.039301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2094 %
Double Excitation Contribution (+/-): 0.6608 % / 2.1298 %
||T1||/||T2|| : 5.9021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.216796 |
| 1 1 | 2 4 | 86 | | 0.821510 |
| 1 1 | 3 4 | 87 | | 0.323934 |
| 1 1 | 4 4 | 88 | | 0.268157 |
| 1 1 | 6 4 | 90 | | -0.247444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.048327 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.042579 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0298 %
Double Excitation Contribution (+/-): 0.6954 % / 2.2748 %
||T1||/||T2|| : 5.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.581343 |
| 1 1 | 3 4 | 87 | | 0.724066 |
| 1 1 | 4 4 | 88 | | -0.217312 |
| 1 1 | 7 4 | 91 | | -0.214686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.060725 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.035571 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.040190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034468
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= 0.268111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180960 4.924160
2 0.268087 7.295015
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.314769321700595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8434 %
Double Excitation Contribution (+/-): 0.5889 % / 1.5677 %
||T1||/||T2|| : 6.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.761330 |
| 1 1 | 2 4 | 86 | | -0.300268 |
| 1 1 | 3 4 | 87 | | 0.459701 |
| 1 1 | 4 4 | 88 | | -0.234056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2609 %
Double Excitation Contribution (+/-): 0.6496 % / 2.0895 %
||T1||/||T2|| : 5.9589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.217126 |
| 1 1 | 2 4 | 86 | | 0.821657 |
| 1 1 | 3 4 | 87 | | 0.324182 |
| 1 1 | 4 4 | 88 | | 0.268039 |
| 1 1 | 6 4 | 90 | | -0.247490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.047349 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.041794 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197242
Printed all double excitations greater than 0.033100
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180831 4.920669
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180830 4.920643
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.402025873321591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8874 %
Double Excitation Contribution (+/-): 0.5757 % / 1.5370 %
||T1||/||T2|| : 6.8069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.761485 |
| 1 1 | 2 4 | 86 | | -0.300291 |
| 1 1 | 3 4 | 87 | | 0.459875 |
| 1 1 | 4 4 | 88 | | -0.234072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.399309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2652029888 7.2165404218
2 0.3494247838 9.5083320435
3 0.3987100957 10.8494536015
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.317653204306410
@@ 2 2 -106.233431409339161
@@ 2 3 -106.184146097439239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1950 %
Double Excitation Contribution : 8.8050 %
||T1||/||T2|| : 3.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.814629 |
| 2 1 | 2 4 | 47 | | -0.463338 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.085628 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.061752 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.069269 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.096771 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190992
Printed all double excitations greater than 0.059346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3374 %
Double Excitation Contribution : 8.6626 %
||T1||/||T2|| : 3.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.475125 |
| 2 1 | 2 4 | 47 | | 0.788598 |
| 2 1 | 4 4 | 49 | | -0.239884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.079473 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.067383 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.086015 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.060064 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.061318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191141
Printed all double excitations greater than 0.058865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5797 %
Double Excitation Contribution : 8.4203 %
||T1||/||T2|| : 3.2979
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 | 61 | | 0.757775 |
| 1 2 | 2 1 | 62 | | -0.304481 |
| 1 2 | 3 1 | 63 | | 0.409832 |
| 1 2 | 4 1 | 64 | | -0.231800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 4 4 | 51 92 | 8605 | -0.077202 |
| 2 1 1 1 | 8 8 4 4 | 53 92 | 8607 | -0.066590 |
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.071598 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.065992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191395
Printed all double excitations greater than 0.058035
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= 0.398710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265204 7.216558
2 0.349425 9.508343
3 0.398710 10.849459
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.184145908007224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1950 %
Double Excitation Contribution : 8.8050 %
||T1||/||T2|| : 3.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.814629 |
| 2 1 | 2 4 | 47 | | -0.463339 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.085628 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.061752 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.069269 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.096771 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190992
Printed all double excitations greater than 0.059346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3374 %
Double Excitation Contribution : 8.6626 %
||T1||/||T2|| : 3.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.475125 |
| 2 1 | 2 4 | 47 | | 0.788598 |
| 2 1 | 4 4 | 49 | | -0.239884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.079473 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.067383 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.086015 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.060064 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.061318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191141
Printed all double excitations greater than 0.058865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5797 %
Double Excitation Contribution : 8.4203 %
||T1||/||T2|| : 3.2979
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 | 61 | | 0.757775 |
| 1 2 | 2 1 | 62 | | -0.304481 |
| 1 2 | 3 1 | 63 | | 0.409831 |
| 1 2 | 4 1 | 64 | | -0.231800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 4 4 | 51 92 | 8605 | -0.077202 |
| 2 1 1 1 | 8 8 4 4 | 53 92 | 8607 | -0.066590 |
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.071598 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.065992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191395
Printed all double excitations greater than 0.058035
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= 0.349425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265230 7.217287
2 0.349452 9.509081
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.233403897999295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3555 %
Double Excitation Contribution : 8.6445 %
||T1||/||T2|| : 3.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.815371 |
| 2 1 | 2 4 | 47 | | -0.463709 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.083943 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.060680 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.068013 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.095726 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.064237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191160
Printed all double excitations greater than 0.058803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4883 %
Double Excitation Contribution : 8.5117 %
||T1||/||T2|| : 3.2785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.475644 |
| 2 1 | 2 4 | 47 | | 0.789195 |
| 2 1 | 4 4 | 49 | | -0.239998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.078172 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.066457 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.085219 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.059872 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.060616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191299
Printed all double excitations greater than 0.058350
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265266 7.218248
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.317590454783470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5987 %
Double Excitation Contribution : 8.4013 %
||T1||/||T2|| : 3.3020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.816583 |
| 2 1 | 2 4 | 47 | | -0.464111 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.081405 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.059058 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.066106 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.094120 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.063873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057970
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.392419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634146811 7.1678780937
2 0.3475466787 9.4572262063
3 0.3935771159 10.7097781164
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.319441512013967
@@ 2 2 -106.235309514356857
@@ 2 3 -106.189279077227610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1201 %
Double Excitation Contribution (+/-): 0.6234 % / 2.2566 %
||T1||/||T2|| : 5.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.828305 |
| 2 1 | 2 4 | 47 | | -0.492150 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.043007 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.034736 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.049052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0964 %
Double Excitation Contribution (+/-): 0.6584 % / 2.2452 %
||T1||/||T2|| : 5.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.508819 |
| 2 1 | 2 4 | 47 | | 0.798512 |
| 2 1 | 4 4 | 49 | | -0.258918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038935 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3815 %
Double Excitation Contribution (+/-): 0.6427 % / 1.9758 %
||T1||/||T2|| : 6.0984
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 | 61 | | 0.758760 |
| 1 2 | 2 1 | 62 | | -0.329725 |
| 1 2 | 3 1 | 63 | | 0.420627 |
| 1 2 | 4 1 | 64 | | -0.266465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 4 4 | 51 92 | (-) 8605 | 0.036113 |
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.034869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032363
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= 0.393577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263425 7.168164
2 0.347557 9.457508
3 0.393586 10.710026
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.189269950418463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1201 %
Double Excitation Contribution (+/-): 0.6234 % / 2.2566 %
||T1||/||T2|| : 5.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.828297 |
| 2 1 | 2 4 | 47 | | -0.492163 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.043006 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.034736 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.049052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0964 %
Double Excitation Contribution (+/-): 0.6584 % / 2.2452 %
||T1||/||T2|| : 5.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.508836 |
| 2 1 | 2 4 | 47 | | 0.798503 |
| 2 1 | 4 4 | 49 | | -0.258915 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038935 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3815 %
Double Excitation Contribution (+/-): 0.6427 % / 1.9758 %
||T1||/||T2|| : 6.0984
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 | 61 | | 0.758760 |
| 1 2 | 2 1 | 62 | | -0.329725 |
| 1 2 | 3 1 | 63 | | 0.420627 |
| 1 2 | 4 1 | 64 | | -0.266465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 4 4 | 51 92 | (-) 8605 | 0.036113 |
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.034869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032363
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= 0.347557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263419 7.168002
2 0.347559 9.457555
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.235297425184768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1693 %
Double Excitation Contribution (+/-): 0.6142 % / 2.2164 %
||T1||/||T2|| : 5.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.828479 |
| 2 1 | 2 4 | 47 | | -0.492345 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.042182 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.034147 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.048555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1442 %
Double Excitation Contribution (+/-): 0.6484 % / 2.2074 %
||T1||/||T2|| : 5.8324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.509136 |
| 2 1 | 2 4 | 47 | | 0.798608 |
| 2 1 | 4 4 | 49 | | -0.258903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038320 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033798
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263436 7.168450
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.319420500894253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2528 %
Double Excitation Contribution (+/-): 0.5988 % / 2.1484 %
||T1||/||T2|| : 5.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.828856 |
| 2 1 | 2 4 | 47 | | -0.492489 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.040801 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.047700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.033149
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.399309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2652029888 7.2165404218
2 0.3494247838 9.5083320435
3 0.3987100957 10.8494536015
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.317653204306410
@@ 3 2 -106.233431409339175
@@ 3 3 -106.184146097439239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1950 %
Double Excitation Contribution : 8.8050 %
||T1||/||T2|| : 3.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.814629 |
| 3 1 | 2 4 | 47 | | -0.463338 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.085628 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.061752 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.069269 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.096771 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190992
Printed all double excitations greater than 0.059346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3374 %
Double Excitation Contribution : 8.6626 %
||T1||/||T2|| : 3.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.475125 |
| 3 1 | 2 4 | 47 | | 0.788598 |
| 3 1 | 4 4 | 49 | | -0.239884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.079473 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.067383 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.086015 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.060064 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.061318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191141
Printed all double excitations greater than 0.058865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5797 %
Double Excitation Contribution : 8.4203 %
||T1||/||T2|| : 3.2979
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 | 67 | | 0.757775 |
| 1 3 | 2 1 | 68 | | -0.304481 |
| 1 3 | 3 1 | 69 | | 0.409832 |
| 1 3 | 4 1 | 70 | | -0.231800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 4 | 57 101 | 9457 | -0.077202 |
| 3 1 1 1 | 14 17 4 4 | 59 101 | 9459 | -0.066590 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.065992 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.071598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191395
Printed all double excitations greater than 0.058035
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= 0.398710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265204 7.216558
2 0.349425 9.508343
3 0.398710 10.849459
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.184145908007224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1950 %
Double Excitation Contribution : 8.8050 %
||T1||/||T2|| : 3.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.814629 |
| 3 1 | 2 4 | 47 | | -0.463339 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.085628 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.061752 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.069269 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.096771 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.064468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190992
Printed all double excitations greater than 0.059346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3374 %
Double Excitation Contribution : 8.6626 %
||T1||/||T2|| : 3.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.475125 |
| 3 1 | 2 4 | 47 | | 0.788598 |
| 3 1 | 4 4 | 49 | | -0.239884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.079473 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.067383 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.086015 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.060064 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.061318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191141
Printed all double excitations greater than 0.058865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5797 %
Double Excitation Contribution : 8.4203 %
||T1||/||T2|| : 3.2979
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 | 67 | | 0.757775 |
| 1 3 | 2 1 | 68 | | -0.304481 |
| 1 3 | 3 1 | 69 | | 0.409831 |
| 1 3 | 4 1 | 70 | | -0.231800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 4 | 57 101 | 9457 | -0.077202 |
| 3 1 1 1 | 14 17 4 4 | 59 101 | 9459 | -0.066590 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.065992 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.071598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191395
Printed all double excitations greater than 0.058035
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= 0.349425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265230 7.217287
2 0.349452 9.509081
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.233403897999295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3555 %
Double Excitation Contribution : 8.6445 %
||T1||/||T2|| : 3.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.815371 |
| 3 1 | 2 4 | 47 | | -0.463709 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.083943 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.060680 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.068013 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.095726 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.064237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191160
Printed all double excitations greater than 0.058803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4883 %
Double Excitation Contribution : 8.5117 %
||T1||/||T2|| : 3.2785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.475644 |
| 3 1 | 2 4 | 47 | | 0.789195 |
| 3 1 | 4 4 | 49 | | -0.239998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.078172 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.066457 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.085219 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.059872 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.060616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191299
Printed all double excitations greater than 0.058350
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265266 7.218248
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.317590454783485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5987 %
Double Excitation Contribution : 8.4013 %
||T1||/||T2|| : 3.3020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.816583 |
| 3 1 | 2 4 | 47 | | -0.464111 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.081405 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.059058 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.066106 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.094120 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.063873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057970
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.392419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634146811 7.1678780937
2 0.3475466787 9.4572262063
3 0.3935771159 10.7097781164
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.319441512013967
@@ 3 2 -106.235309514356871
@@ 3 3 -106.189279077227610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1201 %
Double Excitation Contribution (+/-): 0.6234 % / 2.2566 %
||T1||/||T2|| : 5.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.828305 |
| 3 1 | 2 4 | 47 | | -0.492150 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.043007 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.034736 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.049052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0964 %
Double Excitation Contribution (+/-): 0.6584 % / 2.2452 %
||T1||/||T2|| : 5.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.508819 |
| 3 1 | 2 4 | 47 | | 0.798512 |
| 3 1 | 4 4 | 49 | | -0.258918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038935 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3815 %
Double Excitation Contribution (+/-): 0.6427 % / 1.9758 %
||T1||/||T2|| : 6.0984
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 | 67 | | 0.758760 |
| 1 3 | 2 1 | 68 | | -0.329725 |
| 1 3 | 3 1 | 69 | | 0.420627 |
| 1 3 | 4 1 | 70 | | -0.266465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 4 | 57 101 | (-) 9457 | 0.036113 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.034869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032363
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= 0.393577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263425 7.168164
2 0.347557 9.457508
3 0.393586 10.710026
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.189269950418463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1201 %
Double Excitation Contribution (+/-): 0.6234 % / 2.2566 %
||T1||/||T2|| : 5.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.828297 |
| 3 1 | 2 4 | 47 | | -0.492163 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.043006 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.034736 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.049052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0964 %
Double Excitation Contribution (+/-): 0.6584 % / 2.2452 %
||T1||/||T2|| : 5.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.508836 |
| 3 1 | 2 4 | 47 | | 0.798503 |
| 3 1 | 4 4 | 49 | | -0.258915 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038935 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3815 %
Double Excitation Contribution (+/-): 0.6427 % / 1.9758 %
||T1||/||T2|| : 6.0984
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 | 67 | | 0.758760 |
| 1 3 | 2 1 | 68 | | -0.329725 |
| 1 3 | 3 1 | 69 | | 0.420627 |
| 1 3 | 4 1 | 70 | | -0.266465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 4 | 57 101 | (-) 9457 | 0.036113 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.034869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032363
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= 0.347557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263419 7.168002
2 0.347559 9.457555
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.235297425184768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1693 %
Double Excitation Contribution (+/-): 0.6142 % / 2.2164 %
||T1||/||T2|| : 5.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.828479 |
| 3 1 | 2 4 | 47 | | -0.492345 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.042182 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.034147 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.048555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1442 %
Double Excitation Contribution (+/-): 0.6484 % / 2.2074 %
||T1||/||T2|| : 5.8324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.509136 |
| 3 1 | 2 4 | 47 | | 0.798608 |
| 3 1 | 4 4 | 49 | | -0.258903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.038320 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033798
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263436 7.168450
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.319420500894253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2528 %
Double Excitation Contribution (+/-): 0.5988 % / 2.1484 %
||T1||/||T2|| : 5.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.828856 |
| 3 1 | 2 4 | 47 | | -0.492489 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.040801 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.047700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.033149
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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= 0.475159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4028742693 10.9627665314
2 0.4722272023 12.8499558352
3 0.4739608049 12.8971295629
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.179981923761162
@@ 4 2 -106.110628990840908
@@ 4 3 -106.108895388192593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3013 %
Double Excitation Contribution : 8.6987 %
||T1||/||T2|| : 3.2397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.948666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.074015 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.064836 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.095255 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.068675 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.077238 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.108103 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.064836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191103
Printed all double excitations greater than 0.058987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5258 %
Double Excitation Contribution : 8.4742 %
||T1||/||T2|| : 3.2864
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 | 40 | | 0.578973 |
| 2 3 | 2 1 | 41 | | -0.323249 |
| 3 2 | 1 1 | 25 | | 0.578973 |
| 3 2 | 2 1 | 26 | | -0.323249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.059377 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.060579 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.059377 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.060579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.191338
Printed all double excitations greater than 0.058221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6524 %
Double Excitation Contribution : 8.3476 %
||T1||/||T2|| : 3.3135
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 | 40 | | 0.582331 |
| 2 3 | 2 1 | 41 | | -0.319080 |
| 3 2 | 1 1 | 25 | | -0.582331 |
| 3 2 | 2 1 | 26 | | 0.319080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.059785 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.060942 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.059785 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.060942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.191471
Printed all double excitations greater than 0.057784
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= 0.473961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402875 10.962775
2 0.472227 12.849954
3 0.473961 12.897123
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.108895632584861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3013 %
Double Excitation Contribution : 8.6987 %
||T1||/||T2|| : 3.2397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.948666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.074015 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.064836 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.095255 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.068675 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.077238 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.108103 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.064836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191103
Printed all double excitations greater than 0.058987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5258 %
Double Excitation Contribution : 8.4742 %
||T1||/||T2|| : 3.2864
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 | 40 | | 0.578973 |
| 2 3 | 2 1 | 41 | | -0.323249 |
| 3 2 | 1 1 | 25 | | 0.578973 |
| 3 2 | 2 1 | 26 | | -0.323249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.059377 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.060579 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.059377 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.060579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.191338
Printed all double excitations greater than 0.058221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6524 %
Double Excitation Contribution : 8.3476 %
||T1||/||T2|| : 3.3135
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 | 40 | | 0.582331 |
| 2 3 | 2 1 | 41 | | -0.319080 |
| 3 2 | 1 1 | 25 | | -0.582331 |
| 3 2 | 2 1 | 26 | | 0.319080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.059785 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.060942 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.059785 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.060942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.191471
Printed all double excitations greater than 0.057784
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= 0.472227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402880 10.962914
2 0.472235 12.850169
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.110621172469834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3099 %
Double Excitation Contribution : 8.6901 %
||T1||/||T2|| : 3.2415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.948712 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.074000 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.064806 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.095168 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.068620 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.077178 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.108043 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.064806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5360 %
Double Excitation Contribution : 8.4640 %
||T1||/||T2|| : 3.2886
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 | 40 | | 0.579014 |
| 2 3 | 2 1 | 41 | | -0.323257 |
| 3 2 | 1 1 | 25 | | 0.579014 |
| 3 2 | 2 1 | 26 | | -0.323257 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.059303 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.060532 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.059303 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.060532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.191349
Printed all double excitations greater than 0.058186
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402897 10.963378
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.179959450175389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5135 %
Double Excitation Contribution : 8.4865 %
||T1||/||T2|| : 3.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.949768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.073660 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.064153 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.092802 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.067109 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.075453 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.106562 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.064153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.191325
Printed all double excitations greater than 0.058263
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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= 0.474740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4033036254 10.9744499044
2 0.4693612041 12.7719680572
3 0.4735854468 12.8869155499
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.179552567689726
@@ 4 2 -106.113494989032503
@@ 4 3 -106.109270746277019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0084 %
Double Excitation Contribution (+/-): 0.6892 % / 2.3023 %
||T1||/||T2|| : 5.6945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.978028 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.038021 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.048955 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.035211 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.039784 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.055562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196986
Printed all double excitations greater than 0.034592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7204 %
Double Excitation Contribution (+/-): 1.1499 % / 2.1297 %
||T1||/||T2|| : 5.4306
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 | 40 | | 0.581264 |
| 2 3 | 2 1 | 41 | | -0.347353 |
| 3 2 | 1 1 | 25 | | 0.581264 |
| 3 2 | 2 1 | 26 | | -0.347353 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007312 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007404 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007404 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007312 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007998 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009373 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.020365 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015669 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023758 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011268 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019221 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.010237 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.015191 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.016535 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.009777 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.010687 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.013177 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.014362 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.013957 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.015277 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | -0.008691 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.009780 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009324 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008614 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011783 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007994 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009257 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.028799 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.029806 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.019605 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.020463 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.023267 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.024497 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008782 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009465 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.028205 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.030318 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.014324 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.015866 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.016048 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.017876 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008790 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010740 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007522 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011268 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019221 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010237 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012338 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009324 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011783 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009257 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.028799 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.029806 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.019605 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.020463 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.023267 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.024497 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008209 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012338 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.017928 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011563 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.013752 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016947 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020098 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008658 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009771 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012711 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015176 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008282 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008789 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009816 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008209 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.017928 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.013752 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020098 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011059 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008133 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013844 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011557 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008782 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.009465 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.028205 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.030318 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.014324 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.015866 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.016048 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.017876 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008790 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010740 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007522 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011059 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008133 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013844 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011557 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007998 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009771 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015176 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008282 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009373 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.020365 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015669 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023758 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.015191 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.016535 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.009777 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.010687 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.013177 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.014362 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013957 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.015277 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | -0.008691 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.009780 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008789 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009816 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011563 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008658 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012711 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007994 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016947 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.007244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6056 %
Double Excitation Contribution (+/-): 1.1917 % / 2.2027 %
||T1||/||T2|| : 5.3348
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 | 40 | | 0.596320 |
| 2 3 | 2 1 | 41 | | -0.329595 |
| 3 2 | 1 1 | 25 | | -0.596320 |
| 3 2 | 2 1 | 26 | | 0.329595 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007534 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007534 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007534 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007534 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008225 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010261 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.021333 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016260 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024552 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011612 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019773 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.010525 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.014564 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.015750 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.009350 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.010161 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.012646 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.013697 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.013272 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.014530 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | 0.008338 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.009337 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009070 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008721 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011305 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008062 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008695 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.029707 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.030674 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.020226 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.021066 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.023986 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.025193 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.009087 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009723 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.029059 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.031213 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.014748 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.016304 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.016490 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.018364 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009029 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011030 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007715 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011612 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019773 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010525 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013114 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009070 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011305 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008695 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.029707 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.030674 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.020226 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.021066 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.023986 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.025193 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.008522 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013114 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.018535 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012181 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014203 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017789 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020657 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009130 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010053 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013288 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015521 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.007389 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.008475 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008341 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009323 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008522 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018535 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.014203 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020657 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011520 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008096 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013531 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011104 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009087 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009723 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.029059 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.031213 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.014748 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.016304 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.016490 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.018364 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009029 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011030 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007715 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011520 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008096 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013531 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011104 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008225 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010053 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015521 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008475 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010261 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021333 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.016260 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024552 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.014564 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.015750 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.009350 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.010161 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.012646 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.013697 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013272 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.014530 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | -0.008338 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.009337 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008341 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009323 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012181 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.009130 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013288 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008062 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017789 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008721 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.007370
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= 0.473585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403293 10.974157
2 0.469351 12.771686
3 0.473589 12.887022
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.109266822557160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0084 %
Double Excitation Contribution (+/-): 0.6892 % / 2.3023 %
||T1||/||T2|| : 5.6945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.978028 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.038021 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.048955 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.035211 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.039784 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.055562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196986
Printed all double excitations greater than 0.034592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7204 %
Double Excitation Contribution (+/-): 1.1499 % / 2.1297 %
||T1||/||T2|| : 5.4306
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 | 40 | | 0.581264 |
| 2 3 | 2 1 | 41 | | -0.347353 |
| 3 2 | 1 1 | 25 | | 0.581264 |
| 3 2 | 2 1 | 26 | | -0.347353 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007312 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007404 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007404 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007312 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007998 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009373 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.020365 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015669 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023758 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011268 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019221 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.010237 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.015191 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.016535 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.009777 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.010687 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.013177 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.014362 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.013957 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.015277 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | -0.008691 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.009780 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009324 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008614 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011783 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007994 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009257 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.028799 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.029806 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.019605 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.020463 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.023267 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.024497 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008782 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009465 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.028205 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.030318 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.014324 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.015866 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.016048 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.017876 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008790 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010740 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007522 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011268 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019221 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010237 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012338 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009324 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011783 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009257 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.028799 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.029806 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.019605 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.020463 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.023267 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.024497 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008209 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012338 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.017928 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011563 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.013752 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016947 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020098 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008658 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009771 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012711 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015176 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008282 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008789 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009816 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008209 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.017928 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.013752 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020098 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011059 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008133 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013844 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011557 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008782 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.009465 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.028205 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.030318 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.014324 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.015866 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.016048 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.017876 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008790 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010740 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007522 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011059 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008133 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013844 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011557 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007998 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009771 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015176 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008282 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009373 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.020365 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015669 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023758 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.015191 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.016535 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.009777 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.010687 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.013177 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.014362 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013957 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.015277 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | -0.008691 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.009780 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008789 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009816 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011563 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008658 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012711 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007994 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016947 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.007244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6074 %
Double Excitation Contribution (+/-): 1.1910 % / 2.2016 %
||T1||/||T2|| : 5.3363
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 | 40 | | 0.596334 |
| 2 3 | 2 1 | 41 | | -0.329586 |
| 3 2 | 1 1 | 25 | | -0.596334 |
| 3 2 | 2 1 | 26 | | 0.329586 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007534 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007534 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007534 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007534 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008225 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010256 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.021326 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.016256 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024548 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011612 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019771 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.010524 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.014562 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.015743 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.009350 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.010158 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.012646 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.013691 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.013271 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.014525 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | 0.008338 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.009334 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009069 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008719 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011305 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008061 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008695 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.029692 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.030656 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.020217 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.021054 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.023973 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.025180 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.009085 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009720 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.029048 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.031201 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.014743 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.016299 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.016491 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.018363 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009029 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011030 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007714 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011612 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019771 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010524 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013106 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009069 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011305 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008695 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.029692 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.030656 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.020217 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.021054 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.023973 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.025180 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.008517 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013106 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.018528 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012175 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014198 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017784 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.020652 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009129 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010052 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013286 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015519 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.007388 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.008473 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008342 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009323 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008517 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018528 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.014198 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020652 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011518 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008096 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013530 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011104 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009085 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009720 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.029048 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.031201 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.014743 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.016299 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.016491 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.018363 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009029 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011030 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007714 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011518 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008096 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.013530 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011104 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008225 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010052 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015519 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008473 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010256 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021326 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.016256 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024548 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.014562 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.015743 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.009350 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.010158 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.012646 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.013691 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013271 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.014525 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | -0.008338 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.009334 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008342 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009323 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012175 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.009129 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013286 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008061 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017784 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008719 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.007368
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= 0.469351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403311 10.974647
2 0.469381 12.772517
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.113474821645497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0142 %
Double Excitation Contribution (+/-): 0.6880 % / 2.2978 %
||T1||/||T2|| : 5.7001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.978060 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.038004 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.048866 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.035154 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.039719 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.055500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7292 %
Double Excitation Contribution (+/-): 1.1462 % / 2.1246 %
||T1||/||T2|| : 5.4382
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 | 40 | | 0.581307 |
| 2 3 | 2 1 | 41 | | -0.347356 |
| 3 2 | 1 1 | 25 | | 0.581307 |
| 3 2 | 2 1 | 26 | | -0.347356 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007311 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007403 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007403 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007311 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007994 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009356 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.020335 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015650 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023734 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011262 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019214 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.010235 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.015160 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.016503 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.009759 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.010668 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.013153 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.014338 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.013938 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.015259 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | -0.008679 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.009768 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009311 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008604 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011773 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007990 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009254 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.028722 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.029730 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.019557 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.020416 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.023214 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.024445 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008771 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009453 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.028157 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.030270 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.014302 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.015844 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.016038 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.017865 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008787 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010736 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007523 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011262 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019214 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.010235 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012315 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009311 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011773 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009254 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.028722 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.029730 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.019557 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.020416 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.023214 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.024445 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008191 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012315 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.017898 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011546 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.013733 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016925 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020076 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008652 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.009765 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012704 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015169 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008280 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008784 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009811 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008191 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.017898 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.013733 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020076 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011046 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008126 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013833 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011553 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008771 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.009453 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.028157 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.030270 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.014302 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.015844 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.016038 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.017865 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008787 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010736 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007523 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011046 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008126 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013833 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011553 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007994 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009765 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015169 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008280 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009356 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.020335 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015650 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023734 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.015160 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.016503 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.009759 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.010668 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.013153 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.014338 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.013938 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.015259 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | -0.008679 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | 0.009768 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008784 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009811 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011546 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008652 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012704 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007990 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016925 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.007234
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403314 10.974719
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 -106.179542665344371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0845 %
Double Excitation Contribution (+/-): 0.6732 % / 2.2422 %
||T1||/||T2|| : 5.7706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.978413 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.037815 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.047624 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.034358 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.038822 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.054737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034150
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.2563760510
Total MP2 energy: -106.5726992481
Total CC2 energy: -106.5779099457
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1651687 | 4.49447 | 36250.339 | 91.86 |
| ^1A1 | 2 | 0.2392939 | 6.51152 | 52518.935 | 92.22 |
| ^1A1 | 3 | 0.2871568 | 7.81393 | 63023.634 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1585048 | 4.31313 | 34787.779 | 97.97 |
| ^3A1 | 2 | 0.2368017 | 6.44370 | 51971.957 | 97.31 |
| ^3A1 | 3 | 0.2846855 | 7.74669 | 62481.241 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2331472 | 6.34426 | 51169.906 | 91.90 |
| ^1B1 | 2 | 0.3162004 | 8.60425 | 69397.976 | 91.89 |
| ^1B1 | 3 | 0.3732741 | 10.15730 | 81924.192 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2323333 | 6.32211 | 50991.267 | 97.25 |
| ^3B1 | 2 | 0.3149556 | 8.57038 | 69124.762 | 97.23 |
| ^3B1 | 3 | 0.3699095 | 10.06575 | 81185.756 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2331472 | 6.34426 | 51169.906 | 91.90 |
| ^1B2 | 2 | 0.3162004 | 8.60425 | 69397.976 | 91.89 |
| ^1B2 | 3 | 0.3732741 | 10.15730 | 81924.192 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2323333 | 6.32211 | 50991.267 | 97.25 |
| ^3B2 | 2 | 0.3149556 | 8.57038 | 69124.762 | 97.23 |
| ^3B2 | 3 | 0.3699095 | 10.06575 | 81185.756 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3723857 | 10.13313 | 81729.222 | 92.32 |
| ^1A2 | 2 | 0.4392783 | 11.95337 | 96410.437 | 92.29 |
| ^1A2 | 3 | 0.4406488 | 11.99066 | 96711.232 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3731144 | 10.15296 | 81889.150 | 97.29 |
| ^3A2 | 2 | 0.4375731 | 11.90697 | 96036.197 | 97.00 |
| ^3A2 | 3 | 0.4404788 | 11.98604 | 96673.919 | 96.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.4127412447
2 ^1A1 -106.3386160703
3 ^1A1 -106.2907531392
1 ^3A1 -106.4194051613
2 ^3A1 -106.3411082828
3 ^3A1 -106.2932244619
1 ^1B1 -106.3447626989
2 ^1B1 -106.2617094965
3 ^1B1 -106.2046358584
1 ^3B1 -106.3455766344
2 ^3B1 -106.2629543535
3 ^3B1 -106.2080004193
1 ^1B2 -106.3447626989
2 ^1B2 -106.2617094965
3 ^1B2 -106.2046358584
1 ^3B2 -106.3455766344
2 ^3B2 -106.2629543535
3 ^3B2 -106.2080004193
1 ^1A2 -106.2055242060
2 ^1A2 -106.1386316710
3 ^1A2 -106.1372611453
1 ^3A2 -106.2047955213
2 ^3A2 -106.1403368319
3 ^3A2 -106.1374311574
Total SCF energy: -106.2563760510
Total RSTAR energy: -106.5779099457
Total CCSD energy: -106.5739632066
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1947690 | 5.29993 | 42746.855 | 95.01 |
| ^1A1 | 2 | 0.2730491 | 7.43004 | 59927.352 | 95.36 |
| ^1A1 | 3 | 0.3243973 | 8.82730 | 71196.967 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1780377 | 4.84465 | 39074.753 | 98.69 |
| ^3A1 | 2 | 0.2670418 | 7.26658 | 58608.896 | 98.51 |
| ^3A1 | 3 | 0.3207399 | 8.72778 | 70394.260 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2651469 | 7.21501 | 58193.024 | 95.34 |
| ^1B1 | 2 | 0.3495479 | 9.51168 | 76716.898 | 95.36 |
| ^1B1 | 3 | 0.3993086 | 10.86574 | 87638.113 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2627805 | 7.15062 | 57673.653 | 98.50 |
| ^3B1 | 2 | 0.3472617 | 9.44947 | 76215.127 | 98.48 |
| ^3B1 | 3 | 0.3924191 | 10.67827 | 86126.041 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2651469 | 7.21501 | 58193.024 | 95.34 |
| ^1B2 | 2 | 0.3495479 | 9.51168 | 76716.898 | 95.36 |
| ^1B2 | 3 | 0.3993086 | 10.86574 | 87638.113 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2627805 | 7.15062 | 57673.653 | 98.50 |
| ^3B2 | 2 | 0.3472617 | 9.44947 | 76215.127 | 98.48 |
| ^3B2 | 3 | 0.3924191 | 10.67827 | 86126.041 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4029309 | 10.96431 | 88433.101 | 95.34 |
| ^1A2 | 2 | 0.4734894 | 12.88430 | 103918.909 | 95.58 |
| ^1A2 | 3 | 0.4751589 | 12.92973 | 104285.319 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4031469 | 10.97019 | 88480.521 | 98.44 |
| ^3A2 | 2 | 0.4699953 | 12.78922 | 103152.033 | 98.51 |
| ^3A2 | 3 | 0.4747401 | 12.91833 | 104193.403 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3791942018
2 ^1A1 -106.3009140981
3 ^1A1 -106.2495659525
1 ^3A1 -106.3959255307
2 ^3A1 -106.3069214230
3 ^3A1 -106.2532233560
1 ^1B1 -106.3088162775
2 ^1B1 -106.2244152946
3 ^1B1 -106.1746545789
1 ^3B1 -106.3111827074
2 ^3B1 -106.2267015333
3 ^3B1 -106.1815440873
1 ^1B2 -106.3088162775
2 ^1B2 -106.2244152946
3 ^1B2 -106.1746545789
1 ^3B2 -106.3111827074
2 ^3B2 -106.2267015333
3 ^3B2 -106.1815440873
1 ^1A2 -106.1710323487
2 ^1A2 -106.1004738153
3 ^1A2 -106.0988043266
1 ^3A2 -106.1708162852
2 ^3A2 -106.1039679560
3 ^3A2 -106.0992231286
Total SCF energy: -106.2563760510
Total RSTAR energy: -106.5739632066
Total CC3 energy: -106.5828561931
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1930089 | 5.25204 | 42360.551 | 90.80 |
| ^1A1 | 2 | 0.2724807 | 7.41458 | 59802.611 | 91.72 |
| ^1A1 | 3 | 0.3239545 | 8.81525 | 71099.805 | 91.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1808303 | 4.92064 | 39687.667 | 97.89 |
| ^3A1 | 2 | 0.2680869 | 7.29501 | 58838.267 | 97.26 |
| ^3A1 | 3 | 0.3209556 | 8.73365 | 70441.602 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2652657 | 7.21825 | 58219.100 | 91.60 |
| ^1B1 | 2 | 0.3494523 | 9.50908 | 76695.913 | 91.49 |
| ^1B1 | 3 | 0.3987103 | 10.84946 | 87506.792 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2634357 | 7.16845 | 57817.451 | 97.25 |
| ^3B1 | 2 | 0.3475588 | 9.45756 | 76280.332 | 97.14 |
| ^3B1 | 3 | 0.3935862 | 10.71003 | 86382.195 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2652657 | 7.21825 | 58219.100 | 91.60 |
| ^1B2 | 2 | 0.3494523 | 9.50908 | 76695.913 | 91.49 |
| ^1B2 | 3 | 0.3987103 | 10.84946 | 87506.792 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2634357 | 7.16845 | 57817.451 | 97.25 |
| ^3B2 | 2 | 0.3475588 | 9.45756 | 76280.332 | 97.14 |
| ^3B2 | 3 | 0.3935862 | 10.71003 | 86382.195 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4028967 | 10.96338 | 88425.613 | 91.51 |
| ^1A2 | 2 | 0.4722350 | 12.85017 | 103643.606 | 91.54 |
| ^1A2 | 3 | 0.4739606 | 12.89712 | 104022.318 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4033135 | 10.97472 | 88517.087 | 97.08 |
| ^3A2 | 2 | 0.4693814 | 12.77252 | 103017.303 | 96.73 |
| ^3A2 | 3 | 0.4735894 | 12.88702 | 103940.852 | 96.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3898473195
2 ^1A1 -106.3103754466
3 ^1A1 -106.2589016434
1 ^3A1 -106.4020258733
2 ^3A1 -106.3147693217
3 ^3A1 -106.2619006338
1 ^1B1 -106.3175904548
2 ^1B1 -106.2334038980
3 ^1B1 -106.1841459080
1 ^3B1 -106.3194205009
2 ^3B1 -106.2352974252
3 ^3B1 -106.1892699504
1 ^1B2 -106.3175904548
2 ^1B2 -106.2334038980
3 ^1B2 -106.1841459080
1 ^3B2 -106.3194205009
2 ^3B2 -106.2352974252
3 ^3B2 -106.1892699504
1 ^1A2 -106.1799594502
2 ^1A2 -106.1106211725
3 ^1A2 -106.1088956326
1 ^3A2 -106.1795426653
2 ^3A2 -106.1134748216
3 ^3A2 -106.1092668226
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 16193.257 1624.504
Date and time (Linux) : Wed Oct 9 17:14:36 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 29 minutes 55 seconds
Total wall time used in DALTON: 27 minutes 5 seconds
Date and time (Linux) : Wed Oct 9 17:14:36 2019
Host name : nazare087.cluster
Reference in New Issue View Git Blame Copy Permalink