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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:52:57 2019
Host name : nazare064.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 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.83606037 Isotope 1
3 : 0.00000000 0.00000000 -2.26393963 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2639396330
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8360603670
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.788553 0.000000 1.000000 0.000000
IC 13.788553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 36652.07 MHz ( 1.222581 cm-1)
@ Nuclear repulsion energy : 8.709677419355 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 0.73272440 1.86239955 6.21229620
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.05 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.19 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
-26.383075 -2.492828 -1.599431 -0.723491 -0.182350
-0.108024
Huckel EWMO eigenvalues for symmetry : 2
-0.735488 -0.124512
Huckel EWMO eigenvalues for symmetry : 3
-0.735488 -0.124512
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:52:57 2019
Host name : nazare064.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.874652418 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975315
@ MULPOP Li 0.89; F -0.89;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.953127310 9.32D-01 -7.85D-02 4 1 1 0
Virial theorem: -V/T = 2.016259
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.978557671 9.47D-02 -2.54D-02 4 1 1 0
Virial theorem: -V/T = 2.002127
@ MULPOP Li 0.58; F -0.58;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.979362244 2.24D-02 -8.05D-04 4 1 1 0
Virial theorem: -V/T = 2.000718
@ MULPOP Li 0.58; F -0.58;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.979424885 3.59D-03 -6.26D-05 4 1 1 0
Virial theorem: -V/T = 2.000899
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 6 -106.979428118 5.96D-04 -3.23D-06 4 1 1 0
Virial theorem: -V/T = 2.000916
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 7 -106.979428202 1.03D-04 -8.39D-08 4 1 1 0
Virial theorem: -V/T = 2.000916
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 8 -106.979428203 1.86D-05 -1.16D-09 4 1 1 0
Virial theorem: -V/T = 2.000918
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 9 -106.979428203 2.70D-06 -5.34D-11 4 1 1 0
Virial theorem: -V/T = 2.000917
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 10 -106.979428203 5.82D-07 -1.32D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.979428202847 5.82D-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 -26.10616345 -2.44501603 -1.36766811 -0.48777681 -0.00664854
0.06281021 0.10299140 0.18331867 0.22650022 0.31478122
0.37399220 0.52273964 0.71771589 0.75279191 0.77105292
0.92280333 1.06369241 1.30998337 1.37165724 2.01137222
2.50988359 2.98801172 4.00438507 4.48646755
2 B1 -0.46519097 0.03694390 0.12772934 0.27449921 0.37153529
0.71684876 0.75073704 0.90921197 0.95165477 1.24420683
2.73593550 4.31585765 7.56257422 7.56684961 9.17379040
9.40042664
3 B2 -0.46519097 0.03694390 0.12772934 0.27449921 0.37153529
0.71684876 0.75073704 0.90921197 0.95165477 1.24420683
2.73593550 4.31585765 7.56257422 7.56684961 9.17379040
9.40042664
4 A2 0.22650022 0.71771589 0.77105292 2.50988359 7.56831698
9.08948675
E(LUMO) : -0.00664854 au (symmetry 1)
- E(HOMO) : -0.46519097 au (symmetry 3)
------------------------------------------
gap : 0.45854243 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.563 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.979428202847
@ Nuclear repulsion: 8.709677419355
@ Electronic energy: -115.689105622202
@ Final gradient norm: 0.000000581846
Date and time (Linux) : Wed Oct 9 16:52:57 2019
Host name : nazare064.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0000 -0.9976 -0.0313 0.0092 0.0274 0.0007 -0.0646
2 Li :s -0.0002 0.0004 0.1449 -0.4921 -0.3170 0.3347 -0.8856
3 Li :s -0.0016 0.0128 -0.0157 0.0713 0.4284 -0.0600 -1.2626
4 Li :s 0.0000 -0.0004 -0.0718 0.2729 -1.0086 0.1606 2.8759
5 Li :pz -0.0044 0.1242 0.1649 -0.5718 0.2922 0.1480 0.4468
6 Li :pz 0.0024 -0.0666 -0.0737 0.3153 -0.0076 -0.9602 0.3899
7 Li :pz 0.0017 -0.0475 -0.0649 0.2314 0.2830 1.2809 -0.4470
8 Li :dxx 0.0002 -0.0024 -0.0082 0.0217 -0.0211 -0.0156 0.0669
9 Li :dyy 0.0002 -0.0024 -0.0082 0.0217 -0.0211 -0.0156 0.0669
10 Li :dzz -0.0006 0.0102 0.0058 -0.0163 -0.0218 0.0348 0.0920
11 Li :dxx 0.0002 -0.0009 -0.0063 0.0085 0.0643 0.0542 -0.2225
12 Li :dyy 0.0002 -0.0009 -0.0063 0.0085 0.0643 0.0542 -0.2225
13 Li :dzz 0.0000 -0.0023 -0.0030 0.0417 0.0257 -0.1075 -0.4384
14 Li :fxxz -0.0000 -0.0026 -0.0035 0.0068 0.0029 0.0308 -0.0062
15 Li :fyyz -0.0000 -0.0026 -0.0035 0.0068 0.0029 0.0308 -0.0062
16 Li :fzzz -0.0003 0.0010 0.0008 0.0016 0.0001 0.0301 -0.0145
17 F :s -0.9947 0.0009 -0.0096 0.0029 0.0005 0.0008 0.0000
18 F :s 0.0183 -0.0157 0.9371 0.0727 0.0247 -0.0548 -0.0251
19 F :s -0.0069 0.0044 0.0021 -0.0062 -0.0019 -0.0126 -0.0136
20 F :s 0.0028 -0.0417 0.0089 0.0723 0.0262 0.0208 0.0845
21 F :pz 0.0006 0.0099 -0.0189 0.9116 -0.0302 0.0006 -0.0322
22 F :pz 0.0002 0.0017 -0.0161 0.0008 0.0017 -0.0059 0.0134
23 F :pz -0.0014 0.0129 0.0054 0.0321 -0.0089 0.0376 0.0153
29 F :dzz -0.0029 0.0017 0.0054 -0.0126 -0.0008 -0.0087 -0.0120
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0634 0.0000 0.0346 -0.1391 0.1192 -0.0000 -0.0149
2 Li :s 0.7597 0.0000 -0.2346 0.1555 -0.2772 0.0000 -0.2848
3 Li :s 0.5606 -0.0000 0.0029 -0.5025 -0.3965 0.0000 0.4947
4 Li :s -1.5256 -0.0000 0.0791 1.8060 -0.8415 -0.0000 -0.0890
5 Li :pz -0.8366 -0.0000 1.6280 -1.8256 -3.2519 -0.0000 1.3877
6 Li :pz 1.9203 0.0000 -2.8079 1.5554 3.1074 0.0000 -0.2631
7 Li :pz -0.4763 0.0000 0.0297 0.4904 0.8206 0.0000 -0.6836
8 Li :dxx -0.0666 0.1182 -0.1283 0.1395 -0.3127 -0.6101 0.0722
9 Li :dyy -0.0666 -0.1182 -0.1283 0.1395 -0.3127 0.6101 0.0722
10 Li :dzz -0.0598 -0.0000 0.1925 0.4234 -0.0423 -0.0000 0.0489
11 Li :dxx 0.3759 -0.5797 0.3033 -0.5039 0.5852 0.3959 -0.1001
12 Li :dyy 0.3759 0.5797 0.3033 -0.5039 0.5852 -0.3959 -0.1001
13 Li :dzz -0.2085 0.0000 -0.6813 -0.9246 0.1844 0.0000 0.4258
14 Li :fxxz -0.0768 0.0253 0.0760 -0.1045 -0.1477 0.2766 -0.4546
15 Li :fyyz -0.0768 -0.0253 0.0760 -0.1045 -0.1477 -0.2766 -0.4546
16 Li :fzzz -0.0952 -0.0000 0.1410 -0.0686 -0.2576 -0.0000 0.3473
17 F :s -0.0017 0.0000 0.0193 0.0096 -0.0090 0.0000 0.0447
18 F :s -0.0823 0.0000 0.2473 0.1391 0.1171 0.0000 0.1528
19 F :s -0.0303 0.0000 -0.1131 -0.0412 -0.0599 0.0000 0.0639
20 F :s 0.2725 -0.0000 0.6407 0.2620 1.0045 -0.0000 -1.8195
21 F :pz 0.1035 -0.0000 0.1095 -0.0234 -0.2973 -0.0000 -0.2387
22 F :pz 0.0410 0.0000 -0.1158 -0.0105 0.1598 0.0000 -0.0427
23 F :pz -0.0504 -0.0000 0.3354 0.1786 -0.4229 -0.0000 0.3565
24 F :dxx -0.0031 -0.0004 -0.0125 -0.0055 -0.0047 0.0013 0.0014
25 F :dyy -0.0031 0.0004 -0.0125 -0.0055 -0.0047 -0.0013 0.0014
26 F :dzz -0.0018 0.0000 -0.0112 -0.0025 -0.0032 0.0000 0.0013
27 F :dxx -0.0180 -0.0027 -0.0839 -0.0269 -0.0439 -0.0024 0.0563
28 F :dyy -0.0180 0.0027 -0.0839 -0.0269 -0.0439 0.0024 0.0563
29 F :dzz -0.0308 0.0000 -0.0849 -0.0407 -0.0639 0.0000 0.0597
30 F :fxxz -0.0036 0.0003 0.0083 0.0004 -0.0120 0.0005 0.0034
31 F :fyyz -0.0036 -0.0003 0.0083 0.0004 -0.0120 -0.0005 0.0034
32 F :fzzz -0.0026 -0.0000 0.0078 0.0005 -0.0111 -0.0000 0.0027
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2298 -0.2873 -0.2432 0.0699 3.7026 0.2862 -0.0000
2 Li :px 0.0630 0.4887 -1.6000 0.6821 -4.0131 -0.2776 0.0000
3 Li :px 0.0920 -1.0600 1.1874 -0.2966 -0.6889 -0.0745 -0.0000
4 Li :dxz -0.0188 -0.0217 -0.0255 -0.2425 -0.1731 1.1265 0.0000
5 Li :dxz -0.0394 0.1484 0.3425 1.1905 0.1835 -0.7977 -0.0000
6 Li :fxxx 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 0.2041
7 Li :fxyy 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 -0.6124
8 Li :fxzz -0.0080 -0.0127 0.0574 -0.0541 0.1876 -0.4079 -0.0000
9 F :px -0.9140 0.0691 0.1030 -0.2869 -0.0991 -0.0234 -0.0000
10 F :px 0.0068 0.0072 -0.0041 0.1729 0.0137 0.0225 0.0000
11 F :px -0.0552 -0.0003 0.0103 -0.2410 -0.0602 0.1379 0.0000
13 F :dxz 0.0103 -0.0008 0.0024 -0.0095 -0.0112 -0.0301 0.0000
14 F :fxxx -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 0.0001
15 F :fxyy -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 -0.0003
16 F :fxzz -0.0016 -0.0005 0.0005 -0.0127 -0.0000 -0.0019 -0.0000
Orbital 8 9 10 11
1 Li :px -3.2042 4.8881 -0.7364 1.1517
2 Li :px 1.0389 -1.2269 0.1663 -0.6709
3 Li :px 1.4125 -2.2561 0.3367 -0.4198
4 Li :dxz -0.9257 -0.5313 -0.4146 0.6498
5 Li :dxz 0.2031 0.0600 -0.4659 -0.0787
6 Li :fxxx 0.3138 -0.3235 0.0419 -0.0433
7 Li :fxyy 0.3138 -0.3235 0.0419 -0.0433
8 Li :fxzz -0.4744 -0.7694 -0.4356 0.3219
9 F :px 0.2696 0.1466 -0.2130 0.2322
10 F :px 0.0543 0.0148 -1.5345 -0.1019
11 F :px 0.5752 0.4511 2.3325 -0.8657
12 F :dxz 0.0163 0.0095 0.0076 -0.0051
13 F :dxz -0.0208 -0.0336 0.0451 1.1004
14 F :fxxx -0.0052 -0.0023 0.1040 0.0134
15 F :fxyy -0.0052 -0.0023 0.1040 0.0134
16 F :fxzz -0.0041 -0.0001 0.1043 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2298 -0.2873 -0.2432 0.0699 3.7026 0.2862 0.0000
2 Li :py 0.0630 0.4887 -1.6000 0.6821 -4.0131 -0.2776 0.0000
3 Li :py 0.0920 -1.0600 1.1874 -0.2966 -0.6889 -0.0745 -0.0000
4 Li :dyz -0.0188 -0.0217 -0.0255 -0.2425 -0.1731 1.1265 0.0000
5 Li :dyz -0.0394 0.1484 0.3425 1.1905 0.1835 -0.7977 -0.0000
6 Li :fxxy 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 -0.6124
7 Li :fyyy 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 0.2041
8 Li :fyzz -0.0080 -0.0127 0.0574 -0.0541 0.1876 -0.4079 -0.0000
9 F :py -0.9140 0.0691 0.1030 -0.2869 -0.0991 -0.0234 -0.0000
10 F :py 0.0068 0.0072 -0.0041 0.1729 0.0137 0.0225 0.0000
11 F :py -0.0552 -0.0003 0.0103 -0.2410 -0.0602 0.1379 0.0000
13 F :dyz 0.0103 -0.0008 0.0024 -0.0095 -0.0112 -0.0301 0.0000
14 F :fxxy -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 -0.0003
15 F :fyyy -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 0.0001
16 F :fyzz -0.0016 -0.0005 0.0005 -0.0127 -0.0000 -0.0019 -0.0000
Orbital 8 9 10 11
1 Li :py -3.2042 4.8881 -0.7364 1.1517
2 Li :py 1.0389 -1.2269 0.1663 -0.6709
3 Li :py 1.4125 -2.2561 0.3367 -0.4198
4 Li :dyz -0.9257 -0.5313 -0.4146 0.6498
5 Li :dyz 0.2031 0.0600 -0.4659 -0.0787
6 Li :fxxy 0.3138 -0.3235 0.0419 -0.0433
7 Li :fyyy 0.3138 -0.3235 0.0419 -0.0433
8 Li :fyzz -0.4744 -0.7694 -0.4356 0.3219
9 F :py 0.2696 0.1466 -0.2130 0.2322
10 F :py 0.0543 0.0148 -1.5345 -0.1019
11 F :py 0.5752 0.4511 2.3325 -0.8657
12 F :dyz 0.0163 0.0095 0.0076 -0.0051
13 F :dyz -0.0208 -0.0336 0.0451 1.1004
14 F :fxxy -0.0052 -0.0023 0.1040 0.0134
15 F :fyyy -0.0052 -0.0023 0.1040 0.0134
16 F :fyzz -0.0041 -0.0001 0.1043 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2364 1.2203 0.7943 -0.1140 0.0362 0.0383
2 Li :dxy 1.1594 -0.7918 -0.4564 0.0087 -0.0197 0.0000
3 Li :fxyz -0.0506 -0.5532 0.8288 -0.2175 0.0333 0.0768
4 F :dxy 0.0008 -0.0026 0.0072 -0.0113 -0.0200 1.1633
5 F :dxy 0.0054 0.0049 0.0156 1.0303 0.0022 -0.5984
6 F :fxyz -0.0006 -0.0010 0.0002 -0.0010 1.0007 0.0209
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:52:57 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -107.2924328595980796
Iter. 1: Coupled cluster CC2 energy : -107.2922309089341013
Iter. 2: Coupled cluster CC2 energy : -107.2958271281458309
Iter. 3: Coupled cluster CC2 energy : -107.2972390984834021
Iter. 4: Coupled cluster CC2 energy : -107.2971340901002577
Iter. 5: Coupled cluster CC2 energy : -107.2971052844229263
Iter. 6: Coupled cluster CC2 energy : -107.2971527674650787
Iter. 7: Coupled cluster CC2 energy : -107.2971592188192602
Iter. 8: Coupled cluster CC2 energy : -107.2971568045177833
Iter. 9: Coupled cluster CC2 energy : -107.2971568387901726
Iter. 10: Coupled cluster CC2 energy : -107.2971566415013456
Iter. 11: Coupled cluster CC2 energy : -107.2971565703308698
Iter. 12: Coupled cluster CC2 energy : -107.2971565699628940
CC2 energy converged to within 0.10D-07 is -107.297156569963
Final 2-norm of the CC vector function: 3.66386204D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9794282028
Total MP2 energy: -107.2924328596
Total CC2 energy: -107.2971565700
+--------------------------------------------+
! 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.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2070252382 5.6334432977
2 0.2574540983 7.0056823855
3 0.2623841509 7.1398359399
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.090131331766784
@@ 1 2 -107.039702471655545
@@ 1 3 -107.034772419094352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6758 %
Double Excitation Contribution : 8.3242 %
||T1||/||T2|| : 3.3186
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 | | 0.873487 |
| 1 1 | 2 4 | 86 | | -0.304735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.066292 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.071883 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.058708 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.061404 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.088431 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.061063 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.061404 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.088431 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.061063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.191495
Printed all double excitations greater than 0.057703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0716 %
Double Excitation Contribution : 7.9284 %
||T1||/||T2|| : 3.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.600243 |
| 2 2 | 2 1 | 114 | | 0.290735 |
| 3 3 | 1 1 | 128 | | -0.600243 |
| 3 3 | 2 1 | 129 | | -0.290735 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064909 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.073824 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.057924 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.057924 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064909 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.073824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191908
Printed all double excitations greater than 0.056315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8172 %
Double Excitation Contribution : 9.1828 %
||T1||/||T2|| : 3.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.617200 |
| 2 2 | 2 1 | 114 | | 0.257157 |
| 3 3 | 1 1 | 128 | | 0.617200 |
| 3 3 | 2 1 | 129 | | 0.257157 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064990 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.074619 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.074677 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.064082 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.064082 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064990 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.074619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.190596
Printed all double excitations greater than 0.060606
--------------------------
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.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2059038223 5.6029280190
2 0.2531640501 6.8889442351
3 0.2564208658 6.9775666992
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.091252747659397
@@ 1 2 -107.043992519875388
@@ 1 3 -107.040735704145604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7199 %
Double Excitation Contribution (+/-): 1.1966 % / 2.0835 %
||T1||/||T2|| : 5.4301
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 | | 0.889918 |
| 1 1 | 2 4 | 86 | | -0.319467 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.041181 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.044963 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.041181 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.044963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2604 %
Double Excitation Contribution (+/-): 1.1297 % / 1.6099 %
||T1||/||T2|| : 5.9583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.600147 |
| 2 2 | 2 1 | 114 | | 0.313087 |
| 3 3 | 1 1 | 128 | | 0.600147 |
| 3 3 | 2 1 | 129 | | 0.313087 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.007507 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.008334 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.008901 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.011656 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.009378 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.017072 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.017818 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007895 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008551 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.008899 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.009718 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.018834 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.019635 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010044 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.010446 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.013194 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.013859 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007768 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008530 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.016472 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.017556 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007613 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.008108 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009390 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010224 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.007507 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.008334 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.008901 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.011656 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.009378 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.017072 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.017818 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007895 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008551 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.008899 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.009718 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.018834 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019635 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.010044 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.010446 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.013194 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.013859 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007768 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008530 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.016472 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.017556 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007613 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.008108 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009390 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010224 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.013874 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.032375 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011376 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015691 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007449 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.024512 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013164 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008543 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011650 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032525 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.025589 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.012013 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.029299 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.028131 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.010964 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.009800 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011978 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013594 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.006642 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.019155 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.021489 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.025589 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.012013 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018012 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.014329 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.011404 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007507 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007397 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008367 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010121 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.029299 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.028131 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.014329 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011404 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007062 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.010964 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009800 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007507 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011978 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013594 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007397 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.006642 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.019155 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.021489 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008367 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010121 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.013874 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.032375 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011376 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015691 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007449 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.024512 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013164 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008543 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011650 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007191 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007191 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007191 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.006621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1123 %
Double Excitation Contribution (+/-): 0.8557 % / 2.0320 %
||T1||/||T2|| : 5.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.611169 |
| 2 2 | 2 1 | 114 | | -0.303114 |
| 3 3 | 1 1 | 128 | | 0.611169 |
| 3 3 | 2 1 | 129 | | 0.303114 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.036351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033986
*******************************************************************************
--------------------------
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. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1935651979 5.2671769710
2 0.2717839765 7.3956182076
3 0.2773843983 7.5480134352
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.103591372018059
@@ 2 2 -107.025372593427150
@@ 2 3 -107.019772171691727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4792 %
Double Excitation Contribution : 8.5208 %
||T1||/||T2|| : 3.2766
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 | | 0.871147 |
| 1 2 | 2 1 | 62 | | -0.308792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.061221 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.061722 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.087242 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.060574 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.062345 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.073581 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.100345 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.068974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.191290
Printed all double excitations greater than 0.058381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8571 %
Double Excitation Contribution : 8.1429 %
||T1||/||T2|| : 3.3587
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 | | 0.844508 |
| 2 1 | 2 4 | 47 | | 0.417847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.057399 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.059086 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088128 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.059945 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.086405 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.059866 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.060095 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.066050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191684
Printed all double excitations greater than 0.057072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9349 %
Double Excitation Contribution : 8.0651 %
||T1||/||T2|| : 3.3763
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 | | 0.251308 |
| 1 2 | 2 1 | 62 | | 0.790322 |
| 1 2 | 3 1 | 63 | | 0.401143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | -0.057368 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.094169 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065503 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079475 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.057788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.191765
Printed all double excitations greater than 0.056798
*******************************************************************************
--------------------------
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. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1931649338 5.2562852306
2 0.2708777555 7.3709586784
3 0.2748201788 7.4782374740
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.103991636122402
@@ 2 2 -107.026278814480264
@@ 2 3 -107.022336391162384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8676 %
Double Excitation Contribution (+/-): 1.0017 % / 2.1306 %
||T1||/||T2|| : 5.5610
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 | | 0.890659 |
| 1 2 | 2 1 | 62 | | -0.327100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.041005 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.044546 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.050495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9047 %
Double Excitation Contribution (+/-): 1.0530 % / 2.0423 %
||T1||/||T2|| : 5.5953
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 | | 0.858444 |
| 2 1 | 2 4 | 47 | | 0.435343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.039140 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044200 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040270 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0215 %
Double Excitation Contribution (+/-): 0.9569 % / 2.0216 %
||T1||/||T2|| : 5.7074
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 | | 0.272016 |
| 1 2 | 2 1 | 62 | | 0.792703 |
| 1 2 | 3 1 | 63 | | 0.412393 |
| 1 2 | 4 1 | 64 | | 0.203028 |
| 1 2 | 6 1 | 66 | | -0.197208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043656 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | 0.035139 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034517
*******************************************************************************
--------------------------
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. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1935651979 5.2671769710
2 0.2717839765 7.3956182076
3 0.2773843983 7.5480134352
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.103591372018045
@@ 3 2 -107.025372593427150
@@ 3 3 -107.019772171691713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4792 %
Double Excitation Contribution : 8.5208 %
||T1||/||T2|| : 3.2766
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 | | 0.871147 |
| 1 3 | 2 1 | 68 | | -0.308792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.062345 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.073581 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.100345 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.068974 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.061221 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.061722 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.087242 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.060574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.191290
Printed all double excitations greater than 0.058381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8571 %
Double Excitation Contribution : 8.1429 %
||T1||/||T2|| : 3.3587
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 | | 0.844508 |
| 3 1 | 2 4 | 47 | | 0.417847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.057399 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.086405 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.059866 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.059086 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088128 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.059945 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.060095 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.066050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191684
Printed all double excitations greater than 0.057072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9349 %
Double Excitation Contribution : 8.0651 %
||T1||/||T2|| : 3.3763
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 | | 0.251308 |
| 1 3 | 2 1 | 68 | | 0.790322 |
| 1 3 | 3 1 | 69 | | 0.401143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079475 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.057788 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | -0.057368 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.094169 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.191765
Printed all double excitations greater than 0.056798
*******************************************************************************
--------------------------
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. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1931649338 5.2562852306
2 0.2708777555 7.3709586784
3 0.2748201788 7.4782374740
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.103991636122402
@@ 3 2 -107.026278814480264
@@ 3 3 -107.022336391162369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8676 %
Double Excitation Contribution (+/-): 1.0017 % / 2.1306 %
||T1||/||T2|| : 5.5610
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 | | 0.890659 |
| 1 3 | 2 1 | 68 | | -0.327100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.050495 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.044546 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.041005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9047 %
Double Excitation Contribution (+/-): 1.0530 % / 2.0423 %
||T1||/||T2|| : 5.5953
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 | | 0.858444 |
| 3 1 | 2 4 | 47 | | 0.435343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043824 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039140 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044200 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0215 %
Double Excitation Contribution (+/-): 0.9569 % / 2.0216 %
||T1||/||T2|| : 5.7074
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 | | 0.272016 |
| 1 3 | 2 1 | 68 | | 0.792703 |
| 1 3 | 3 1 | 69 | | 0.412393 |
| 1 3 | 4 1 | 70 | | 0.203028 |
| 1 3 | 6 1 | 72 | | -0.197208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039648 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043656 |
| 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | -0.035139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034517
*******************************************************************************
--------------------------
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. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2574537182 7.0056720415
2 0.2587460301 7.0408376382
3 0.3330933187 9.0639302724
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.039702851788775
@@ 4 2 -107.038410539850659
@@ 4 3 -106.964063251281118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6253 %
Double Excitation Contribution : 8.3747 %
||T1||/||T2|| : 3.3077
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 | | 0.598696 |
| 2 3 | 2 1 | 41 | | 0.289988 |
| 3 2 | 1 1 | 25 | | 0.598875 |
| 3 2 | 2 1 | 26 | | 0.290078 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.069613 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061831 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061813 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.069593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.191442
Printed all double excitations greater than 0.057878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9123 %
Double Excitation Contribution : 8.0877 %
||T1||/||T2|| : 3.3711
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 | | 0.601569 |
| 2 3 | 2 1 | 41 | | 0.287654 |
| 3 2 | 1 1 | 25 | | -0.601373 |
| 3 2 | 2 1 | 26 | | -0.287562 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.069307 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.061940 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061962 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.069331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.191742
Printed all double excitations greater than 0.056878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4305 %
Double Excitation Contribution : 8.5695 %
||T1||/||T2|| : 3.2664
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 | | -0.299593 |
| 2 3 | 2 1 | 41 | | 0.588351 |
| 3 2 | 1 1 | 25 | | -0.299429 |
| 3 2 | 2 1 | 26 | | 0.588035 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.059180 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.059213 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.066798 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.066760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.191239
Printed all double excitations greater than 0.058547
*******************************************************************************
--------------------------
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. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2564231522 6.9776289137
2 0.2584715765 7.0333693760
3 0.3326611907 9.0521714714
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.040733417803523
@@ 4 2 -107.038684993445813
@@ 4 3 -106.964495379280450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1123 %
Double Excitation Contribution (+/-): 0.8557 % / 2.0320 %
||T1||/||T2|| : 5.7991
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 | | 0.611124 |
| 2 3 | 2 1 | 41 | | 0.303066 |
| 3 2 | 1 1 | 25 | | 0.611244 |
| 3 2 | 2 1 | 26 | | 0.303126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034960 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9745 %
Double Excitation Contribution (+/-): 0.8844 % / 2.1411 %
||T1||/||T2|| : 5.6615
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 | | 0.617534 |
| 2 3 | 2 1 | 41 | | 0.295783 |
| 3 2 | 1 1 | 25 | | -0.617376 |
| 3 2 | 2 1 | 26 | | -0.295710 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.035802 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7702 %
Double Excitation Contribution (+/-): 1.0264 % / 2.2035 %
||T1||/||T2|| : 5.4737
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 | | -0.315575 |
| 2 3 | 2 1 | 41 | | 0.599742 |
| 3 2 | 1 1 | 25 | | -0.315487 |
| 3 2 | 2 1 | 26 | | 0.599587 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011555 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014379 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020708 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008142 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.014101 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.008937 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.011724 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007983 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.016251 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.018174 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008524 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009321 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.018859 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.020454 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.018596 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.018999 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.026570 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.029809 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011537 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.013009 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013773 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.019598 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.020772 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.010010 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010333 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009986 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010409 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007674 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008165 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009700 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010362 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008146 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.014106 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | 0.007362 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.008373 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009792 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.010640 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.026724 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.018596 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019003 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.029820 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011541 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013776 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.020776 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010151 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.026720 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012551 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017727 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018329 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011475 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012557 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.013038 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.013807 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008307 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009179 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.016308 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.017383 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009790 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.010638 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.010157 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012556 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018332 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.008939 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.011727 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.020727 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021321 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.033684 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012814 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015659 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023653 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.010007 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010331 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009984 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010407 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007671 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008163 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009696 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010358 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | 0.007360 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.008371 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.020728 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021315 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.033672 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012810 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015656 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023648 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.012562 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011563 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014384 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020711 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.007982 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.016256 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.018180 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008527 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009324 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.018865 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.020460 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.013041 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.013811 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008308 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009181 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.016312 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.017386 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017730 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.026579 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.013013 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.011480 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.019602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.007189
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 : -107.2971565699628940
Iter. 1: Coupled cluster CCSD energy : -107.2862721790775282
Iter. 2: Coupled cluster CCSD energy : -107.2897386572029177
Iter. 3: Coupled cluster CCSD energy : -107.2918093791216876
Iter. 4: Coupled cluster CCSD energy : -107.2916158500081707
Iter. 5: Coupled cluster CCSD energy : -107.2915260100593713
Iter. 6: Coupled cluster CCSD energy : -107.2915042805904733
Iter. 7: Coupled cluster CCSD energy : -107.2914925551244210
Iter. 8: Coupled cluster CCSD energy : -107.2914860796116301
Iter. 9: Coupled cluster CCSD energy : -107.2914871945993553
Iter. 10: Coupled cluster CCSD energy : -107.2914872898123662
Iter. 11: Coupled cluster CCSD energy : -107.2914875201997091
Iter. 12: Coupled cluster CCSD energy : -107.2914875527268350
Iter. 13: Coupled cluster CCSD energy : -107.2914875086000706
Iter. 14: Coupled cluster CCSD energy : -107.2914874765469335
Iter. 15: Coupled cluster CCSD energy : -107.2914874705679438
CCSD energy converged to within 0.10D-07 is -107.291487470568
Final 2-norm of the CC vector function: 1.32413008D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9794282028
Total RSTAR energy: -107.2971565700
Total CCSD energy: -107.2914874706
+--------------------------------------------+
! 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 0.2478269697 6.7437148908
2 0.2904647023 7.9039466130
3 0.3064487453 8.3388945502
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.043660500841639
@@ 1 2 -107.001022768295186
@@ 1 3 -106.985038725225294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2418 %
Double Excitation Contribution : 4.7582 %
||T1||/||T2|| : 4.4740
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 | | 0.867634 |
| 1 1 | 2 4 | 86 | | -0.347179 |
| 1 1 | 4 4 | 88 | | -0.196042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.055402 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.053774 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.055142 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.048792 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.055142 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.048792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195184
Printed all double excitations greater than 0.043627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1717 %
Double Excitation Contribution : 4.8283 %
||T1||/||T2|| : 4.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.579648 |
| 2 2 | 2 1 | 114 | | 0.333349 |
| 3 3 | 1 1 | 128 | | -0.579648 |
| 3 3 | 2 1 | 129 | | -0.333349 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.052527 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.052527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.195112
Printed all double excitations greater than 0.043947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0120 %
Double Excitation Contribution : 4.9880 %
||T1||/||T2|| : 4.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.625071 |
| 2 2 | 2 1 | 114 | | 0.270174 |
| 3 3 | 1 1 | 128 | | 0.625071 |
| 3 3 | 2 1 | 129 | | 0.270174 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.052542 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.046750 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.052542 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.046750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044668
--------------------------
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 0.2446564944 6.6574418683
2 0.2821594570 7.6779493937
3 0.2874642488 7.8223001208
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.046830976177375
@@ 1 2 -107.009328013537655
@@ 1 3 -107.004023221765948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3511 %
Double Excitation Contribution (+/-): 0.4830 % / 1.1659 %
||T1||/||T2|| : 7.7231
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 | | 0.865535 |
| 1 1 | 2 4 | 86 | | -0.360294 |
| 1 1 | 4 4 | 88 | | -0.227116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.026376 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.026838 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.027626 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.027626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5477 %
Double Excitation Contribution (+/-): 0.5173 % / 0.9350 %
||T1||/||T2|| : 8.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.561424 |
| 2 2 | 2 1 | 114 | | 0.352903 |
| 3 3 | 1 1 | 128 | | 0.561424 |
| 3 3 | 2 1 | 129 | | 0.352903 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.004942 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006300 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005118 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005811 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009268 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005677 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.005126 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.008913 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.010003 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.005642 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006611 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.005147 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011659 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013121 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008213 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009070 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.008477 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.009794 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005249 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006009 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.004971 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.005910 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.011024 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.013140 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.006576 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.007822 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.006367 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.007785 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.005360 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.004942 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006300 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005118 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005811 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009268 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005677 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.005126 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.008913 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.010003 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.005642 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006611 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.005147 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011659 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013121 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008213 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009070 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.008477 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.009794 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.005249 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006009 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.004971 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.005910 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.011024 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.013140 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.006576 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.007822 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.006367 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.007785 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.005360 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.006667 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019444 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007293 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.012986 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006293 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020855 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009893 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008345 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012186 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.006172 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.014852 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.013828 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.005326 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.017591 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.015410 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.007083 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.005681 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008623 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009808 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.004841 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013328 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015805 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.013828 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.005326 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.012177 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.012108 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007793 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.006193 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006194 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.006390 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007752 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009055 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.017591 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.015410 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.012108 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007793 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009414 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007083 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.005681 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.006193 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008623 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009808 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006194 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.006390 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.004841 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013328 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015805 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007752 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009055 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.006667 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.019444 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.007293 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.012986 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006293 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020855 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009893 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008345 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012186 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.006172 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006653 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007215 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007215 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006653 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007215 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.004820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4646 %
Double Excitation Contribution (+/-): 0.3596 % / 1.1758 %
||T1||/||T2|| : 8.0080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.579291 |
| 2 2 | 2 1 | 114 | | -0.346116 |
| 3 3 | 1 1 | 128 | | 0.579291 |
| 3 3 | 2 1 | 129 | | 0.346116 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006706 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005440 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005849 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009701 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005732 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.008844 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.010463 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.005160 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.006660 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.005497 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.011632 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.013727 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007612 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009161 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.008545 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010213 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | -0.006016 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.005060 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.006154 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.011204 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.013636 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.006238 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.007747 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.006480 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.008066 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.005313 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006706 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005440 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005849 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009701 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005732 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.008844 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.010463 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.005160 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006660 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.005497 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011632 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013727 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007612 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009161 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.008545 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.010213 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006016 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.005060 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.006154 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.011204 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.013636 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.006238 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.007747 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.006480 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008066 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.005313 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007203 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020581 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.007683 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013518 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.006566 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.021647 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010148 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008336 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012066 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005542 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.017604 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.004998 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.016263 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.014088 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020973 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.005108 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.008507 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008486 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010802 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.005198 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013533 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016730 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.004998 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.016263 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.013873 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.006900 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013792 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.006997 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.005508 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007245 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007298 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009314 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.014088 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.020973 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.006900 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.013792 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.010119 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.005108 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008507 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.006997 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008486 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010802 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005508 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007245 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.005198 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013533 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016730 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007298 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009314 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.007203 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.020581 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.007683 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013518 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006566 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021647 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010148 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008336 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012066 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.005542 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006881 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007451 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007344 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006881 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007344 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.004957
*******************************************************************************
--------------------------
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 0.2308208401 6.2809545623
2 0.3083727684 8.3912498798
3 0.3124585318 8.5024291596
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.060666630515300
@@ 2 2 -106.983114702207160
@@ 2 3 -106.979028938726103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0452 %
Double Excitation Contribution : 4.9548 %
||T1||/||T2|| : 4.3798
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 | | 0.867631 |
| 1 2 | 2 1 | 62 | | -0.347110 |
| 1 2 | 4 1 | 64 | | -0.207954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.055340 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.048886 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.070186 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2616 %
Double Excitation Contribution : 4.7384 %
||T1||/||T2|| : 4.4838
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 | | 0.810735 |
| 2 1 | 2 4 | 47 | | 0.482335 |
| 2 1 | 3 4 | 48 | | -0.199481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.050189 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.053623 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.046579 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.051855 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.046055 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.048951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2177 %
Double Excitation Contribution : 4.7823 %
||T1||/||T2|| : 4.4621
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 | | 0.287593 |
| 1 2 | 2 1 | 62 | | 0.752972 |
| 1 2 | 3 1 | 63 | | 0.453015 |
| 1 2 | 6 1 | 66 | | -0.206602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.062572 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.059070 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.047965 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.045136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043737
*******************************************************************************
--------------------------
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 0.2284737497 6.2170869843
2 0.3059223372 8.3245702564
3 0.3083724689 8.3912417322
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.063013720893906
@@ 2 2 -106.985565133353077
@@ 2 3 -106.983115001625038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3567 %
Double Excitation Contribution (+/-): 0.4200 % / 1.2233 %
||T1||/||T2|| : 7.7365
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 | | 0.868490 |
| 1 2 | 2 1 | 62 | | -0.370961 |
| 1 2 | 4 1 | 64 | | -0.230968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.027846 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.034400 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.032194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4194 %
Double Excitation Contribution (+/-): 0.4232 % / 1.1574 %
||T1||/||T2|| : 7.8909
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 | | 0.799927 |
| 2 1 | 2 4 | 47 | | 0.496159 |
| 2 1 | 3 4 | 48 | | -0.214460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025679 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4278 %
Double Excitation Contribution (+/-): 0.3959 % / 1.1764 %
||T1||/||T2|| : 7.9122
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 | | 0.317454 |
| 1 2 | 2 1 | 62 | | 0.729486 |
| 1 2 | 3 1 | 63 | | 0.457543 |
| 1 2 | 4 1 | 64 | | 0.203192 |
| 1 2 | 6 1 | 66 | | -0.236494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.028255 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.028170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025078
*******************************************************************************
--------------------------
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 0.2308208401 6.2809545623
2 0.3083727684 8.3912498798
3 0.3124585318 8.5024291596
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.060666630515300
@@ 3 2 -106.983114702207160
@@ 3 3 -106.979028938726103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0452 %
Double Excitation Contribution : 4.9548 %
||T1||/||T2|| : 4.3798
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 | | 0.867631 |
| 1 3 | 2 1 | 68 | | -0.347110 |
| 1 3 | 4 1 | 70 | | -0.207954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.070186 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064636 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.055340 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.048886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2616 %
Double Excitation Contribution : 4.7384 %
||T1||/||T2|| : 4.4838
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 | | 0.810735 |
| 3 1 | 2 4 | 47 | | 0.482335 |
| 3 1 | 3 4 | 48 | | -0.199481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.050189 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.051855 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.046055 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.053623 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.046579 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.048951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2177 %
Double Excitation Contribution : 4.7823 %
||T1||/||T2|| : 4.4621
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 | | 0.287593 |
| 1 3 | 2 1 | 68 | | 0.752972 |
| 1 3 | 3 1 | 69 | | 0.453015 |
| 1 3 | 6 1 | 72 | | -0.206602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.047965 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.045136 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.062572 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.059070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043737
*******************************************************************************
--------------------------
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 0.2284737497 6.2170869843
2 0.3059223372 8.3245702564
3 0.3083724689 8.3912417322
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.063013720893906
@@ 3 2 -106.985565133353077
@@ 3 3 -106.983115001625038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3567 %
Double Excitation Contribution (+/-): 0.4200 % / 1.2233 %
||T1||/||T2|| : 7.7365
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 | | 0.868490 |
| 1 3 | 2 1 | 68 | | -0.370961 |
| 1 3 | 4 1 | 70 | | -0.230968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.034400 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.032194 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.027846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4194 %
Double Excitation Contribution (+/-): 0.4232 % / 1.1574 %
||T1||/||T2|| : 7.8909
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 | | 0.799927 |
| 3 1 | 2 4 | 47 | | 0.496159 |
| 3 1 | 3 4 | 48 | | -0.214460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025681 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4278 %
Double Excitation Contribution (+/-): 0.3959 % / 1.1764 %
||T1||/||T2|| : 7.9122
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 | | 0.317454 |
| 1 3 | 2 1 | 68 | | 0.729486 |
| 1 3 | 3 1 | 69 | | 0.457543 |
| 1 3 | 4 1 | 70 | | 0.203192 |
| 1 3 | 6 1 | 72 | | -0.236494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.028255 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.028170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025078
*******************************************************************************
--------------------------
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 0.2904640152 7.9039279164
2 0.2917183064 7.9380589153
3 0.3724021631 10.1335783399
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.001023455380164
@@ 4 2 -106.999769164213120
@@ 4 3 -106.919085307498150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9898 %
Double Excitation Contribution : 5.0102 %
||T1||/||T2|| : 4.3542
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 | | 0.579091 |
| 2 3 | 2 1 | 41 | | 0.333024 |
| 3 2 | 1 1 | 25 | | 0.579091 |
| 3 2 | 2 1 | 26 | | 0.333024 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.047161 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.194925
Printed all double excitations greater than 0.044767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2267 %
Double Excitation Contribution : 4.7733 %
||T1||/||T2|| : 4.4665
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 | | 0.581057 |
| 2 3 | 2 1 | 41 | | 0.331910 |
| 3 2 | 1 1 | 25 | | -0.581058 |
| 3 2 | 2 1 | 26 | | -0.331911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.046362 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.046362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1561 %
Double Excitation Contribution : 4.8439 %
||T1||/||T2|| : 4.4322
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 | | -0.361687 |
| 2 3 | 2 1 | 41 | | 0.563947 |
| 3 2 | 1 1 | 25 | | -0.361594 |
| 3 2 | 2 1 | 26 | | 0.563800 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.045266 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.045255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.195096
Printed all double excitations greater than 0.044018
*******************************************************************************
--------------------------
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 0.2874650779 7.8223226817
2 0.2913005346 7.9266907665
3 0.3714730254 10.1082952178
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.004022392666883
@@ 4 2 -107.000186936005889
@@ 4 3 -106.920014445169599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4646 %
Double Excitation Contribution (+/-): 0.3596 % / 1.1758 %
||T1||/||T2|| : 8.0080
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 | | 0.579324 |
| 2 3 | 2 1 | 41 | | 0.346042 |
| 3 2 | 1 1 | 25 | | 0.579324 |
| 3 2 | 2 1 | 26 | | 0.346042 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006881 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006881 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007344 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007451 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007451 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007344 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006707 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.005441 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005851 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009702 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009788 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.012959 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.022998 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.009017 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013740 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006549 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021731 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005730 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.005159 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.006658 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007611 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009158 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006265 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006895 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010668 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.005047 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005507 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006935 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007295 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009165 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008845 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.010463 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.005497 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011633 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013729 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.008546 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010214 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.005060 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.006155 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.011205 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.013637 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006480 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008066 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.013740 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006549 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021731 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.005311 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.005000 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006265 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010668 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.005047 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006935 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009165 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005620 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005536 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007820 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.005000 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.010503 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014089 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018564 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.005108 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.007176 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008486 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010582 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005216 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013533 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016649 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006013 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006236 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.007743 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.005311 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005620 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005536 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006707 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007820 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.010503 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018564 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.007176 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005730 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.005172 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007603 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013260 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.005869 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008640 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012205 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008845 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010463 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.005497 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011633 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013729 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.008546 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.010214 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.005060 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.006155 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.011205 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.013637 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006480 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008066 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.005172 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007603 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013260 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.005869 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008640 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012205 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005441 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005851 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009702 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010582 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005216 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016649 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009788 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.012959 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022998 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.009017 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.005159 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006658 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007611 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.009158 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006013 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006236 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.007743 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014089 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006895 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008486 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005507 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.005108 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013533 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.004956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3913 %
Double Excitation Contribution (+/-): 0.3710 % / 1.2377 %
||T1||/||T2|| : 7.8206
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 | | 0.589791 |
| 2 3 | 2 1 | 41 | | 0.337881 |
| 3 2 | 1 1 | 25 | | -0.589792 |
| 3 2 | 2 1 | 26 | | -0.337882 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007028 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007028 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007511 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007511 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007511 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007511 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006834 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005546 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005946 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009866 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011667 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014187 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023904 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.009430 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014083 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.006700 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022198 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005578 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.006480 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007392 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008901 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.006375 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007070 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010582 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.005075 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005673 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006754 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007308 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008828 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008975 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.010617 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.005592 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011784 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013913 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.008669 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010363 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.005109 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.006237 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.011380 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.013850 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006560 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008181 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014083 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006700 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022198 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.005158 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.005331 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006375 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010582 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.005075 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006754 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008828 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.006088 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005083 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.008102 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005331 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010843 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014789 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019027 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.005358 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.007332 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008853 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010729 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.005312 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014005 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016869 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.005828 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006046 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.007506 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.005158 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | -0.006088 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005083 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006834 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008102 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.010843 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.019027 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.007332 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005578 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007259 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008676 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013571 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.006041 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008566 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.011988 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008975 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010617 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.005592 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011784 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013913 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008669 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010363 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.005109 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006237 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.011380 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.013850 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006560 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.008181 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007259 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.008676 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013571 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.006041 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008566 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011988 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005546 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005946 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009866 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010729 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005312 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016869 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011667 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.014187 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.023903 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.009430 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006480 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007392 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008901 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.005828 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006046 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.007506 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014789 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007070 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008853 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005673 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.005358 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014005 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.005073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3691 %
Double Excitation Contribution (+/-): 0.4133 % / 1.2176 %
||T1||/||T2|| : 7.7664
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 | | -0.381552 |
| 2 3 | 2 1 | 41 | | 0.561991 |
| 3 2 | 1 1 | 25 | | -0.381569 |
| 3 2 | 2 1 | 26 | | 0.562017 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006678 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006677 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007139 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007220 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007220 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007138 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006513 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.006464 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.009476 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015665 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.005730 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008740 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015103 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.005712 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.009474 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.008406 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.010288 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.011419 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.013795 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009563 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009505 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.014118 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.017918 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007126 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008391 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010573 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012838 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015917 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.005538 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.005817 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.006477 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007038 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008159 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005794 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.006828 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007847 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009430 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008740 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.015102 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006472 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.005390 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006603 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008189 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013351 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009562 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009504 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.017918 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.007126 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010573 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015916 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013352 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.007921 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011661 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012657 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.005149 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.005326 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.006498 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009762 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.011759 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.008220 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.009917 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.005291 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006395 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.010764 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.013203 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006603 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008189 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.007921 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012656 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.005712 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.009474 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.011033 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011995 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.022221 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.008785 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013530 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.006288 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020833 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005817 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006477 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007038 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008159 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005794 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006828 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007848 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009431 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006472 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.005390 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.011034 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011996 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.022222 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.008785 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013531 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006288 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020834 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006512 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.006498 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.011758 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.006463 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.009475 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015665 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.005729 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.008406 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.010288 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.011418 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.013794 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.008220 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.009917 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.005291 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006394 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.010763 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.013202 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011660 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.014117 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.005326 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008391 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.005149 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.009762 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012837 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.005538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.005108
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 : -107.2914874705679438
Iter. 1: Coupled cluster CC3 energy : -107.3011728567189067
Iter. 2: Coupled cluster CC3 energy : -107.3005109127656027
Iter. 3: Coupled cluster CC3 energy : -107.3006397841386246
Iter. 4: Coupled cluster CC3 energy : -107.3007261730363098
Iter. 5: Coupled cluster CC3 energy : -107.3007396800372533
Iter. 6: Coupled cluster CC3 energy : -107.3007307499985501
Iter. 7: Coupled cluster CC3 energy : -107.3007313419650615
Iter. 8: Coupled cluster CC3 energy : -107.3007322995755146
Iter. 9: Coupled cluster CC3 energy : -107.3007320237728379
Iter. 10: Coupled cluster CC3 energy : -107.3007321272231849
Iter. 11: Coupled cluster CC3 energy : -107.3007321424308174
Iter. 12: Coupled cluster CC3 energy : -107.3007321090216095
Iter. 13: Coupled cluster CC3 energy : -107.3007321107119765
CC3 energy converged to within 0.10D-07 is -107.300732110712
Final 2-norm of the CC vector function: 1.55579448D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9794282028
Total RSTAR energy: -107.2914874706
Total CC3 energy: -107.3007321107
+--------------------------------------------+
! 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= 0.306449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2427068965 6.6043906100
2 0.2888791638 7.8608019159
3 0.3009489500 8.1892375055
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.058025214251842
@@ 1 2 -107.011852946931086
@@ 1 3 -106.999783160732889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3978 %
Double Excitation Contribution : 9.6022 %
||T1||/||T2|| : 3.0683
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 | | 0.846747 |
| 1 1 | 2 4 | 86 | | -0.332321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.070899 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.077855 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.066788 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.096397 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.066788 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.096397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.190156
Printed all double excitations greater than 0.061975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4652 %
Double Excitation Contribution : 8.5348 %
||T1||/||T2|| : 3.2736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.566356 |
| 2 2 | 2 1 | 114 | | 0.330189 |
| 3 3 | 1 1 | 128 | | -0.566356 |
| 3 3 | 2 1 | 129 | | -0.330189 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065940 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076474 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065940 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.076474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.191275
Printed all double excitations greater than 0.058429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7328 %
Double Excitation Contribution : 10.2672 %
||T1||/||T2|| : 2.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.599485 |
| 2 2 | 2 1 | 114 | | 0.280350 |
| 3 3 | 1 1 | 128 | | 0.599485 |
| 3 3 | 2 1 | 129 | | 0.280350 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.067694 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.078559 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.076291 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.069252 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.069252 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.067694 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.078559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.189455
Printed all double excitations greater than 0.064085
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= 0.300949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242728 6.604963
2 0.288887 7.861018
3 0.300971 8.189850
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.999760638544700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4240 %
Double Excitation Contribution : 9.5760 %
||T1||/||T2|| : 3.0729
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 | | 0.846877 |
| 1 1 | 2 4 | 86 | | -0.332357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.070762 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.077774 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.066617 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.096211 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.066617 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.096211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.190183
Printed all double excitations greater than 0.061890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4815 %
Double Excitation Contribution : 8.5185 %
||T1||/||T2|| : 3.2771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.566402 |
| 2 2 | 2 1 | 114 | | 0.330232 |
| 3 3 | 1 1 | 128 | | -0.566402 |
| 3 3 | 2 1 | 129 | | -0.330232 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065827 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076382 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065827 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.076382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.191292
Printed all double excitations greater than 0.058373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7615 %
Double Excitation Contribution : 10.2385 %
||T1||/||T2|| : 2.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.599582 |
| 2 2 | 2 1 | 114 | | 0.280392 |
| 3 3 | 1 1 | 128 | | 0.599582 |
| 3 3 | 2 1 | 129 | | 0.280392 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.067559 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.078447 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.076076 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.069126 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.069126 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.067559 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.078447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063995
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= 0.288887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242775 6.606253
2 0.288904 7.861471
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.011828352109774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4805 %
Double Excitation Contribution : 9.5195 %
||T1||/||T2|| : 3.0830
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 | | 0.847153 |
| 1 1 | 2 4 | 86 | | -0.332456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.070468 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.077600 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.066244 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.095808 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.066244 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.095808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.190242
Printed all double excitations greater than 0.061707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5169 %
Double Excitation Contribution : 8.4831 %
||T1||/||T2|| : 3.2845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.566523 |
| 2 2 | 2 1 | 114 | | 0.330289 |
| 3 3 | 1 1 | 128 | | -0.566523 |
| 3 3 | 2 1 | 129 | | -0.330289 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065584 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076184 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065584 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.076184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242960 6.611280
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242960 6.611281
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.057772008689497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6840 %
Double Excitation Contribution : 9.3160 %
||T1||/||T2|| : 3.1200
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 | | 0.847954 |
| 1 1 | 2 4 | 86 | | -0.333210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.069401 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.076960 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.064861 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.094321 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.064861 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.094321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061044
--------------------------
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= 0.287464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2406688355 6.5489321510
2 0.2824028001 7.6845710967
3 0.2868218182 7.8048186956
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.060063275181335
@@ 1 2 -107.018329310566145
@@ 1 3 -107.013910292483970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2889 %
Double Excitation Contribution (+/-): 1.3331 % / 2.3779 %
||T1||/||T2|| : 5.0938
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 | | 0.862055 |
| 1 1 | 2 4 | 86 | | -0.349624 |
| 1 1 | 4 4 | 88 | | -0.218693 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.044180 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.048678 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.044180 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.048678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196254
Printed all double excitations greater than 0.038528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2216 %
Double Excitation Contribution (+/-): 1.2101 % / 1.5683 %
||T1||/||T2|| : 5.9154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.560729 |
| 2 2 | 2 1 | 114 | | 0.351712 |
| 3 3 | 1 1 | 128 | | 0.560729 |
| 3 3 | 2 1 | 129 | | 0.351712 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007818 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010048 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.010361 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.007711 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.016843 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.017636 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009990 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.010899 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.007446 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.008028 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.018060 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.019342 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012072 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.012760 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.011647 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.012933 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.007000 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007723 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007508 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012495 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.014675 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007357 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.008597 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007240 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008768 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007818 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010048 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.010361 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.007711 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.016843 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.017636 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009990 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.010899 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.007446 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.008028 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.018060 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019342 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012072 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.012760 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.011647 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.012933 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.007000 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007723 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007508 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.012495 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.014675 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007357 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.008597 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007240 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008768 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011269 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.029494 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011080 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015982 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007440 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023183 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014753 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010219 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013460 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032190 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.028289 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.010208 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.030747 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025912 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.012897 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.009573 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011584 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012750 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015217 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017981 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.028289 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.010208 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023097 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019999 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012817 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010298 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008094 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008243 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008601 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010205 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.030747 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025912 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019999 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012817 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012646 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012897 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009573 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010298 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011584 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012750 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008094 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008243 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015217 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017981 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008601 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010205 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.011269 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029494 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011080 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015982 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007440 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023183 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014753 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010219 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.013460 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007069 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007736 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007736 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007069 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007736 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.006667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0629 %
Double Excitation Contribution (+/-): 0.7265 % / 2.2106 %
||T1||/||T2|| : 5.7486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.575152 |
| 2 2 | 2 1 | 114 | | -0.345236 |
| 3 3 | 1 1 | 128 | | 0.575152 |
| 3 3 | 2 1 | 129 | | 0.345236 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.034952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034276
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= 0.286822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240661 6.548723
2 0.282397 7.684405
3 0.286816 7.804651
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.013916454137373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2889 %
Double Excitation Contribution (+/-): 1.3331 % / 2.3779 %
||T1||/||T2|| : 5.0938
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 | | 0.862055 |
| 1 1 | 2 4 | 86 | | -0.349624 |
| 1 1 | 4 4 | 88 | | -0.218693 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.044180 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.048678 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.044180 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.048678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196254
Printed all double excitations greater than 0.038528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2216 %
Double Excitation Contribution (+/-): 1.2101 % / 1.5683 %
||T1||/||T2|| : 5.9154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.560729 |
| 2 2 | 2 1 | 114 | | 0.351712 |
| 3 3 | 1 1 | 128 | | 0.560729 |
| 3 3 | 2 1 | 129 | | 0.351712 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007818 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010048 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.010361 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.007711 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.016843 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.017636 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009990 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.010899 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.007446 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.008028 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.018060 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.019342 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012072 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.012760 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.011647 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.012933 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.007000 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007723 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007508 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012495 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.014675 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007357 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.008597 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007240 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008768 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007818 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010048 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.010361 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.007711 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.016843 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.017636 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009990 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.010899 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.007446 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.008028 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.018060 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019342 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012072 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.012760 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.011647 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.012933 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.007000 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007723 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007508 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.012495 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.014675 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007357 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.008597 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007240 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008768 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011269 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.029494 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011080 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015982 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007440 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023183 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014753 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010219 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013460 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032190 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.028289 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.010208 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.030747 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025912 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.012897 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.009573 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011584 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012750 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015217 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017981 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.028289 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.010208 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023097 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019999 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012817 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010298 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008094 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008243 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008601 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010205 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.030747 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025912 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019999 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012817 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012646 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012897 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009573 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010298 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011584 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012750 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008094 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008243 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015217 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017981 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008601 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010205 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.011269 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029494 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011080 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015982 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007440 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023183 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014753 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010219 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.013460 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007069 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007736 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007736 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007069 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007736 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.006667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0629 %
Double Excitation Contribution (+/-): 0.7265 % / 2.2106 %
||T1||/||T2|| : 5.7486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.575152 |
| 2 2 | 2 1 | 114 | | -0.345236 |
| 3 3 | 1 1 | 128 | | 0.575152 |
| 3 3 | 2 1 | 129 | | 0.345236 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.034952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034276
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= 0.282397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240696 6.549673
2 0.282408 7.684725
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.018323651928881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2994 %
Double Excitation Contribution (+/-): 1.3288 % / 2.3718 %
||T1||/||T2|| : 5.1013
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 | | 0.862116 |
| 1 1 | 2 4 | 86 | | -0.349614 |
| 1 1 | 4 4 | 88 | | -0.218703 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.044099 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.048594 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.044099 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.048594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196265
Printed all double excitations greater than 0.038474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2271 %
Double Excitation Contribution (+/-): 1.2072 % / 1.5657 %
||T1||/||T2|| : 5.9215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.560758 |
| 2 2 | 2 1 | 114 | | 0.351709 |
| 3 3 | 1 1 | 128 | | 0.560758 |
| 3 3 | 2 1 | 129 | | 0.351709 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007813 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010045 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.010340 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.007699 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.016813 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.017606 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009976 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.010884 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.007435 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.008016 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.018040 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.019322 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012060 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.012748 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.011638 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.012923 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.006996 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007718 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007503 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012492 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.014672 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007356 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.008594 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007239 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008766 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007813 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010045 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.010340 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.007699 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.016813 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.017606 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009976 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.010884 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.007435 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.008016 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.018040 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019322 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012060 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.012748 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.011638 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.012923 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.006996 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007718 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007503 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.012492 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.014672 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007356 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.008594 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007239 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008766 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011248 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.029455 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011069 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015975 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007437 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023178 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014734 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010214 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013457 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032119 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.028236 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.010188 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.030704 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025872 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.012879 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.009561 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011576 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012743 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015212 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017975 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.028236 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.010188 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023059 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019977 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012799 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010286 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008091 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008238 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008600 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010202 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.030704 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025872 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019977 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012799 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012641 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012879 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009561 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010286 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011576 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012743 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008091 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008238 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015212 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017975 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008600 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010202 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.011248 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029455 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011069 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015975 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007437 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023178 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014734 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010214 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.013457 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007069 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007735 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007735 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007069 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007735 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.006661
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240821 6.553073
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240822 6.553112
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 -107.059909653493918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3855 %
Double Excitation Contribution (+/-): 1.2887 % / 2.3258 %
||T1||/||T2|| : 5.1639
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 | | 0.862387 |
| 1 1 | 2 4 | 86 | | -0.349914 |
| 1 1 | 4 4 | 88 | | -0.219059 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.043369 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.047908 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.043369 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.047908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038024
*******************************************************************************
--------------------------
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= 0.312459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2272667948 6.1842440720
2 0.3054244061 8.3110208623
3 0.3112030481 8.4682657097
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.073465315892363
@@ 2 2 -106.995307704580725
@@ 2 3 -106.989529062593391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4016 %
Double Excitation Contribution : 9.5984 %
||T1||/||T2|| : 3.0689
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 | | 0.845839 |
| 1 2 | 2 1 | 62 | | -0.335566 |
| 1 2 | 4 1 | 64 | | -0.202894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.064745 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066475 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.094714 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.072604 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.107065 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.070062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.190159
Printed all double excitations greater than 0.061963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0933 %
Double Excitation Contribution : 8.9067 %
||T1||/||T2|| : 3.1980
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 | | 0.792058 |
| 2 1 | 2 4 | 47 | | 0.477098 |
| 2 1 | 3 4 | 48 | | -0.191300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.060016 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088576 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.087190 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.067268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2056 %
Double Excitation Contribution : 8.7944 %
||T1||/||T2|| : 3.2204
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 | | 0.273763 |
| 1 2 | 2 1 | 62 | | 0.739515 |
| 1 2 | 3 1 | 63 | | 0.444869 |
| 1 2 | 4 1 | 64 | | 0.193403 |
| 1 2 | 6 1 | 66 | | -0.200788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092243 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064388 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.078788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059311
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= 0.311203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227272 6.184391
2 0.305430 8.311169
3 0.311202 8.468247
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.989529765796874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4070 %
Double Excitation Contribution : 9.5930 %
||T1||/||T2|| : 3.0699
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 | | 0.845862 |
| 1 2 | 2 1 | 62 | | -0.335587 |
| 1 2 | 4 1 | 64 | | -0.202898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.064726 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066442 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.094678 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.072573 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.107030 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.070055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.190165
Printed all double excitations greater than 0.061945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0978 %
Double Excitation Contribution : 8.9022 %
||T1||/||T2|| : 3.1989
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 | | 0.792089 |
| 2 1 | 2 4 | 47 | | 0.477095 |
| 2 1 | 3 4 | 48 | | -0.191291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.059990 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088545 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.087158 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.067252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190890
Printed all double excitations greater than 0.059673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2056 %
Double Excitation Contribution : 8.7944 %
||T1||/||T2|| : 3.2204
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 | | 0.273775 |
| 1 2 | 2 1 | 62 | | 0.739509 |
| 1 2 | 3 1 | 63 | | 0.444870 |
| 1 2 | 4 1 | 64 | | 0.193401 |
| 1 2 | 6 1 | 66 | | -0.200787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092244 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064387 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.078789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059311
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= 0.305430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227287 6.184782
2 0.305441 8.311469
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.995291243449657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4317 %
Double Excitation Contribution : 9.5683 %
||T1||/||T2|| : 3.0743
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 | | 0.845980 |
| 1 2 | 2 1 | 62 | | -0.335630 |
| 1 2 | 4 1 | 64 | | -0.202918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.064645 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066267 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.094493 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.072429 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.106867 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.070055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.190191
Printed all double excitations greater than 0.061865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1186 %
Double Excitation Contribution : 8.8814 %
||T1||/||T2|| : 3.2030
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 | | 0.792209 |
| 2 1 | 2 4 | 47 | | 0.477112 |
| 2 1 | 3 4 | 48 | | -0.191292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.059852 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088392 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.087001 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.067189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190912
Printed all double excitations greater than 0.059603
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227500 6.190598
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227500 6.190596
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.073231874584692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7397 %
Double Excitation Contribution : 9.2603 %
||T1||/||T2|| : 3.1303
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 | | 0.847361 |
| 1 2 | 2 1 | 62 | | -0.336422 |
| 1 2 | 4 1 | 64 | | -0.203402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.063605 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.064078 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.092157 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.070604 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.104827 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.069991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.190515
Printed all double excitations greater than 0.060862
*******************************************************************************
--------------------------
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= 0.308372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2258626801 6.1460361669
2 0.3037745152 8.2661250450
3 0.3077411120 8.3740616349
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.074869430610377
@@ 2 2 -106.996957595559749
@@ 2 3 -106.992990998744872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5191 %
Double Excitation Contribution (+/-): 1.0209 % / 2.4600 %
||T1||/||T2|| : 5.2658
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 | | 0.863701 |
| 1 2 | 2 1 | 62 | | -0.360004 |
| 1 2 | 4 1 | 64 | | -0.224079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.043825 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.048288 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.053751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.037314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7528 %
Double Excitation Contribution (+/-): 1.0001 % / 2.2471 %
||T1||/||T2|| : 5.4586
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 | | 0.802401 |
| 2 1 | 2 4 | 47 | | 0.498108 |
| 2 1 | 3 4 | 48 | | -0.208148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036364 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043913 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040052 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8608 %
Double Excitation Contribution (+/-): 0.9125 % / 2.2267 %
||T1||/||T2|| : 5.5548
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 | | 0.303240 |
| 1 2 | 2 1 | 62 | | 0.734245 |
| 1 2 | 3 1 | 63 | | 0.456195 |
| 1 2 | 4 1 | 64 | | 0.213581 |
| 1 2 | 6 1 | 66 | | -0.232507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043130 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035435
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= 0.307741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225856 6.145841
2 0.303768 8.265944
3 0.307734 8.373882
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.992997612636827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5191 %
Double Excitation Contribution (+/-): 1.0209 % / 2.4600 %
||T1||/||T2|| : 5.2658
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 | | 0.863702 |
| 1 2 | 2 1 | 62 | | -0.360001 |
| 1 2 | 4 1 | 64 | | -0.224078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.043825 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.048288 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.053751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.037314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7528 %
Double Excitation Contribution (+/-): 1.0001 % / 2.2471 %
||T1||/||T2|| : 5.4586
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 | | 0.802401 |
| 2 1 | 2 4 | 47 | | 0.498108 |
| 2 1 | 3 4 | 48 | | -0.208148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036364 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043913 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040052 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8608 %
Double Excitation Contribution (+/-): 0.9125 % / 2.2267 %
||T1||/||T2|| : 5.5548
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 | | 0.303235 |
| 1 2 | 2 1 | 62 | | 0.734247 |
| 1 2 | 3 1 | 63 | | 0.456195 |
| 1 2 | 4 1 | 64 | | 0.213583 |
| 1 2 | 6 1 | 66 | | -0.232507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043130 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035435
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= 0.303768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225884 6.146623
2 0.303788 8.266495
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.996943987434548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5273 %
Double Excitation Contribution (+/-): 1.0182 % / 2.4546 %
||T1||/||T2|| : 5.2722
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 | | 0.863746 |
| 1 2 | 2 1 | 62 | | -0.360012 |
| 1 2 | 4 1 | 64 | | -0.224066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.043754 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.048216 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.053684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.037270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7597 %
Double Excitation Contribution (+/-): 0.9976 % / 2.2427 %
||T1||/||T2|| : 5.4645
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 | | 0.802450 |
| 2 1 | 2 4 | 47 | | 0.498113 |
| 2 1 | 3 4 | 48 | | -0.208129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036306 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043853 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039992 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036002
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226041 6.150898
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226043 6.150943
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.074689099050801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6588 %
Double Excitation Contribution (+/-): 0.9719 % / 2.3693 %
||T1||/||T2|| : 5.3786
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 | | 0.864111 |
| 1 2 | 2 1 | 62 | | -0.360639 |
| 1 2 | 4 1 | 64 | | -0.224596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042447 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.046992 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.052585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036558
*******************************************************************************
--------------------------
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= 0.312459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2272667948 6.1842440720
2 0.3054244061 8.3110208623
3 0.3112030481 8.4682657097
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.073465315892363
@@ 3 2 -106.995307704580725
@@ 3 3 -106.989529062593405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4016 %
Double Excitation Contribution : 9.5984 %
||T1||/||T2|| : 3.0689
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 | | 0.845839 |
| 1 3 | 2 1 | 68 | | -0.335566 |
| 1 3 | 4 1 | 70 | | -0.202894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.072604 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.107065 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.070062 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.064745 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066475 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.094714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.190159
Printed all double excitations greater than 0.061963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0933 %
Double Excitation Contribution : 8.9067 %
||T1||/||T2|| : 3.1980
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 | | 0.792058 |
| 3 1 | 2 4 | 47 | | 0.477098 |
| 3 1 | 3 4 | 48 | | -0.191300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.087190 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.060016 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088576 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.067268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2056 %
Double Excitation Contribution : 8.7944 %
||T1||/||T2|| : 3.2204
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 | | 0.273763 |
| 1 3 | 2 1 | 68 | | 0.739515 |
| 1 3 | 3 1 | 69 | | 0.444869 |
| 1 3 | 4 1 | 70 | | 0.193403 |
| 1 3 | 6 1 | 72 | | -0.200788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.078788 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092243 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059311
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= 0.311203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227272 6.184391
2 0.305430 8.311169
3 0.311202 8.468247
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.989529765796888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4070 %
Double Excitation Contribution : 9.5930 %
||T1||/||T2|| : 3.0699
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 | | 0.845862 |
| 1 3 | 2 1 | 68 | | -0.335587 |
| 1 3 | 4 1 | 70 | | -0.202898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.072573 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.107030 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.070055 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.064726 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066442 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.094678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.190165
Printed all double excitations greater than 0.061945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0978 %
Double Excitation Contribution : 8.9022 %
||T1||/||T2|| : 3.1989
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 | | 0.792089 |
| 3 1 | 2 4 | 47 | | 0.477095 |
| 3 1 | 3 4 | 48 | | -0.191291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.087158 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.059990 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088545 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.067252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190890
Printed all double excitations greater than 0.059673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2056 %
Double Excitation Contribution : 8.7944 %
||T1||/||T2|| : 3.2204
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 | | 0.273775 |
| 1 3 | 2 1 | 68 | | 0.739509 |
| 1 3 | 3 1 | 69 | | 0.444870 |
| 1 3 | 4 1 | 70 | | 0.193401 |
| 1 3 | 6 1 | 72 | | -0.200787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.078789 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092244 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059311
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= 0.305430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227287 6.184782
2 0.305441 8.311469
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.995291243449657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4317 %
Double Excitation Contribution : 9.5683 %
||T1||/||T2|| : 3.0743
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 | | 0.845980 |
| 1 3 | 2 1 | 68 | | -0.335630 |
| 1 3 | 4 1 | 70 | | -0.202918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.072429 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.106867 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.070055 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.064645 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066267 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.094493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.190191
Printed all double excitations greater than 0.061865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1186 %
Double Excitation Contribution : 8.8814 %
||T1||/||T2|| : 3.2030
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 | | 0.792209 |
| 3 1 | 2 4 | 47 | | 0.477112 |
| 3 1 | 3 4 | 48 | | -0.191292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.087001 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.059852 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088392 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.067189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190912
Printed all double excitations greater than 0.059603
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227500 6.190598
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227500 6.190596
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.073231874584707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7397 %
Double Excitation Contribution : 9.2603 %
||T1||/||T2|| : 3.1303
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 | | 0.847361 |
| 1 3 | 2 1 | 68 | | -0.336422 |
| 1 3 | 4 1 | 70 | | -0.203402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.070604 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.104827 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.069991 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.063605 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.064078 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.092157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.190515
Printed all double excitations greater than 0.060862
*******************************************************************************
--------------------------
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= 0.308372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2258626801 6.1460361669
2 0.3037745152 8.2661250450
3 0.3077411120 8.3740616349
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.074869430610391
@@ 3 2 -106.996957595559749
@@ 3 3 -106.992990998744872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5191 %
Double Excitation Contribution (+/-): 1.0209 % / 2.4600 %
||T1||/||T2|| : 5.2658
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 | | 0.863701 |
| 1 3 | 2 1 | 68 | | -0.360004 |
| 1 3 | 4 1 | 70 | | -0.224079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.053751 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.048288 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.043825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.037314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7528 %
Double Excitation Contribution (+/-): 1.0001 % / 2.2471 %
||T1||/||T2|| : 5.4586
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 | | 0.802401 |
| 3 1 | 2 4 | 47 | | 0.498108 |
| 3 1 | 3 4 | 48 | | -0.208148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044050 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036364 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043913 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8608 %
Double Excitation Contribution (+/-): 0.9125 % / 2.2267 %
||T1||/||T2|| : 5.5548
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 | | 0.303240 |
| 1 3 | 2 1 | 68 | | 0.734245 |
| 1 3 | 3 1 | 69 | | 0.456195 |
| 1 3 | 4 1 | 70 | | 0.213581 |
| 1 3 | 6 1 | 72 | | -0.232507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039271 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035435
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= 0.307741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225856 6.145841
2 0.303768 8.265944
3 0.307734 8.373882
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.992997612636842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5191 %
Double Excitation Contribution (+/-): 1.0209 % / 2.4600 %
||T1||/||T2|| : 5.2658
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 | | 0.863702 |
| 1 3 | 2 1 | 68 | | -0.360001 |
| 1 3 | 4 1 | 70 | | -0.224078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.053751 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.048288 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.043825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.037314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7528 %
Double Excitation Contribution (+/-): 1.0001 % / 2.2471 %
||T1||/||T2|| : 5.4586
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 | | 0.802401 |
| 3 1 | 2 4 | 47 | | 0.498108 |
| 3 1 | 3 4 | 48 | | -0.208148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044050 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036364 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043913 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8608 %
Double Excitation Contribution (+/-): 0.9125 % / 2.2267 %
||T1||/||T2|| : 5.5548
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 | | 0.303235 |
| 1 3 | 2 1 | 68 | | 0.734247 |
| 1 3 | 3 1 | 69 | | 0.456195 |
| 1 3 | 4 1 | 70 | | 0.213583 |
| 1 3 | 6 1 | 72 | | -0.232507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039271 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035435
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= 0.303768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225884 6.146623
2 0.303788 8.266495
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.996943987434548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5273 %
Double Excitation Contribution (+/-): 1.0182 % / 2.4546 %
||T1||/||T2|| : 5.2722
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 | | 0.863746 |
| 1 3 | 2 1 | 68 | | -0.360012 |
| 1 3 | 4 1 | 70 | | -0.224066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.053684 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.048216 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.043754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.037270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7597 %
Double Excitation Contribution (+/-): 0.9976 % / 2.2427 %
||T1||/||T2|| : 5.4645
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 | | 0.802450 |
| 3 1 | 2 4 | 47 | | 0.498113 |
| 3 1 | 3 4 | 48 | | -0.208129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043988 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036306 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043853 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.039992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036002
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226041 6.150898
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226043 6.150943
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.074689099050801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6588 %
Double Excitation Contribution (+/-): 0.9719 % / 2.3693 %
||T1||/||T2|| : 5.3786
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 | | 0.864111 |
| 1 3 | 2 1 | 68 | | -0.360639 |
| 1 3 | 4 1 | 70 | | -0.224596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.052585 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.046992 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036558
*******************************************************************************
--------------------------
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= 0.372402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2887748223 7.8579626397
2 0.2901431489 7.8951966995
3 0.3702689951 10.0755318860
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.011957288414592
@@ 4 2 -107.010588961851596
@@ 4 3 -106.930463115636982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8131 %
Double Excitation Contribution : 9.1869 %
||T1||/||T2|| : 3.1440
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 | | 0.564254 |
| 2 3 | 2 1 | 41 | | 0.329155 |
| 3 2 | 1 1 | 25 | | 0.564254 |
| 3 2 | 2 1 | 26 | | 0.329156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070265 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063161 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063161 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.070265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.190592
Printed all double excitations greater than 0.060620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0047 %
Double Excitation Contribution : 8.9953 %
||T1||/||T2|| : 3.1807
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 | | 0.566491 |
| 2 3 | 2 1 | 41 | | 0.327615 |
| 3 2 | 1 1 | 25 | | -0.566491 |
| 3 2 | 2 1 | 26 | | -0.327615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.069931 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.063385 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063385 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.069931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.190793
Printed all double excitations greater than 0.059984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8524 %
Double Excitation Contribution : 9.1476 %
||T1||/||T2|| : 3.1515
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 | | -0.354417 |
| 2 3 | 2 1 | 41 | | 0.549853 |
| 3 2 | 1 1 | 25 | | -0.354328 |
| 3 2 | 2 1 | 26 | | 0.549713 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.066804 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.066787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060490
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= 0.370269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288782 7.858148
2 0.290150 7.895393
3 0.370276 10.075712
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.930456491117468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8206 %
Double Excitation Contribution : 9.1794 %
||T1||/||T2|| : 3.1455
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 | | 0.564275 |
| 2 3 | 2 1 | 41 | | 0.329180 |
| 3 2 | 1 1 | 25 | | 0.564275 |
| 3 2 | 2 1 | 26 | | 0.329181 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070230 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063122 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063122 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.070230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.190600
Printed all double excitations greater than 0.060595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0125 %
Double Excitation Contribution : 8.9875 %
||T1||/||T2|| : 3.1822
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 | | 0.566530 |
| 2 3 | 2 1 | 41 | | 0.327610 |
| 3 2 | 1 1 | 25 | | -0.566530 |
| 3 2 | 2 1 | 26 | | -0.327610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.069896 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.063348 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063348 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.069896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.190801
Printed all double excitations greater than 0.059958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8606 %
Double Excitation Contribution : 9.1394 %
||T1||/||T2|| : 3.1530
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 | | -0.354438 |
| 2 3 | 2 1 | 41 | | 0.549877 |
| 3 2 | 1 1 | 25 | | -0.354349 |
| 3 2 | 2 1 | 26 | | 0.549737 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.066772 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.066755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.190642
Printed all double excitations greater than 0.060463
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= 0.290150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288905 7.861511
2 0.290259 7.898349
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= 0.290259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288905 7.861510
2 0.290259 7.898348
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.010473141915611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0918 %
Double Excitation Contribution : 8.9082 %
||T1||/||T2|| : 3.1977
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 | | 0.565227 |
| 2 3 | 2 1 | 41 | | 0.329512 |
| 3 2 | 1 1 | 25 | | 0.565226 |
| 3 2 | 2 1 | 26 | | 0.329512 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068943 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061679 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061679 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.190884
Printed all double excitations greater than 0.059693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2915 %
Double Excitation Contribution : 8.7085 %
||T1||/||T2|| : 3.2377
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 | | 0.567457 |
| 2 3 | 2 1 | 41 | | 0.327959 |
| 3 2 | 1 1 | 25 | | -0.567457 |
| 3 2 | 2 1 | 26 | | -0.327959 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.068575 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.061878 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061878 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.191093
Printed all double excitations greater than 0.059020
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288905 7.861509
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.011826969336624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0955 %
Double Excitation Contribution : 8.9045 %
||T1||/||T2|| : 3.1985
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 | | 0.565232 |
| 2 3 | 2 1 | 41 | | 0.329520 |
| 3 2 | 1 1 | 25 | | 0.565231 |
| 3 2 | 2 1 | 26 | | 0.329520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068920 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061658 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061658 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.190888
Printed all double excitations greater than 0.059681
*******************************************************************************
--------------------------
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= 0.371473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2867495659 7.8028526088
2 0.2899459143 7.8898296732
3 0.3696262066 10.0580407227
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.013982544844936
@@ 4 2 -107.010786196447484
@@ 4 3 -106.931105904080084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9520 %
Double Excitation Contribution (+/-): 0.7561 % / 2.2919 %
||T1||/||T2|| : 5.6399
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 | | 0.575050 |
| 2 3 | 2 1 | 41 | | 0.344802 |
| 3 2 | 1 1 | 25 | | 0.575050 |
| 3 2 | 2 1 | 26 | | 0.344802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035378 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8346 %
Double Excitation Contribution (+/-): 0.7907 % / 2.3747 %
||T1||/||T2|| : 5.5309
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 | | 0.583995 |
| 2 3 | 2 1 | 41 | | 0.337910 |
| 3 2 | 1 1 | 25 | | -0.583995 |
| 3 2 | 2 1 | 26 | | -0.337910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036373 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6150 %
Double Excitation Contribution (+/-): 0.9945 % / 2.3904 %
||T1||/||T2|| : 5.3425
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 | | -0.375233 |
| 2 3 | 2 1 | 41 | | 0.558566 |
| 3 2 | 1 1 | 25 | | -0.375249 |
| 3 2 | 2 1 | 26 | | 0.558591 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007642 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007725 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007724 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007642 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013078 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015999 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024412 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.009074 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010730 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016656 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010252 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.007532 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.008154 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.016390 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.018221 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007836 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.017949 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.020322 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017907 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.019424 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.025649 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.029780 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012199 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011281 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013709 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014769 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017925 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.008242 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012069 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.012451 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.011595 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.012669 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008202 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009226 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008870 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010525 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.010729 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.016656 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.008033 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007516 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.009234 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.029903 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017906 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019424 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.029779 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012198 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013708 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017924 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012230 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.029904 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015253 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021608 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022112 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.010731 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.007871 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007388 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008501 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011210 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013346 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.011349 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.013104 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008150 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012149 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.014704 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007517 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.009234 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012229 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015252 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022111 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.007871 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010251 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.018620 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021617 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.033634 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013736 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016643 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022959 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012070 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012451 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011596 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012670 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008203 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009226 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008871 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010526 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.008033 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.018621 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021618 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.033635 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013737 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016643 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022960 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008501 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.013345 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.013077 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015998 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024411 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.009074 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.007532 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.008154 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.016389 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.018220 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007836 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.017948 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.020321 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.011349 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.013103 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008150 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012149 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.014704 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021607 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.025648 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007387 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011281 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.010731 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.011210 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014769 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.008242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196586
Printed all double excitations greater than 0.007359
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= 0.369626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286731 7.802348
2 0.289927 7.889311
3 0.369635 10.058274
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.931097321365513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9521 %
Double Excitation Contribution (+/-): 0.7560 % / 2.2919 %
||T1||/||T2|| : 5.6400
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 | | 0.575042 |
| 2 3 | 2 1 | 41 | | 0.344815 |
| 3 2 | 1 1 | 25 | | 0.575042 |
| 3 2 | 2 1 | 26 | | 0.344815 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035376 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8346 %
Double Excitation Contribution (+/-): 0.7907 % / 2.3747 %
||T1||/||T2|| : 5.5309
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 | | 0.583995 |
| 2 3 | 2 1 | 41 | | 0.337910 |
| 3 2 | 1 1 | 25 | | -0.583995 |
| 3 2 | 2 1 | 26 | | -0.337910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036373 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6181 %
Double Excitation Contribution (+/-): 0.9934 % / 2.3884 %
||T1||/||T2|| : 5.3450
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 | | -0.375246 |
| 2 3 | 2 1 | 41 | | 0.558573 |
| 3 2 | 1 1 | 25 | | -0.375262 |
| 3 2 | 2 1 | 26 | | 0.558598 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007642 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007724 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007723 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007641 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013065 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015985 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024399 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.009071 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010726 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016655 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010252 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.007525 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.008147 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.016377 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.018209 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007830 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.017939 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.020314 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017893 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.019410 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.025632 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.029764 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012193 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011279 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013706 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014769 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017923 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.008237 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012058 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.012440 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.011588 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.012663 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008199 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009223 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008869 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010524 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.010726 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.016654 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.008032 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007515 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.009232 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.029877 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017892 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019410 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.029762 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012193 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013706 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017922 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012217 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.029878 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015241 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021593 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022100 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.010727 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.007866 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007387 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008500 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011208 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013345 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.011345 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.013100 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008148 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012147 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.014703 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007516 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.009233 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012216 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015241 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022099 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.007866 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010251 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.018606 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021602 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.033621 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013730 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016640 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022959 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012059 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012441 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011589 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012663 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008199 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009223 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008869 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010524 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.008033 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.018606 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021603 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.033623 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013731 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016641 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022960 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008500 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.013345 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.013064 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015984 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024398 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.009071 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.007525 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.008147 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.016376 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.018209 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007830 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.017939 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.020313 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.011345 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.013099 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008148 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012147 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.014702 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021592 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.025631 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007387 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011278 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.010727 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.011208 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014768 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.008237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196589
Printed all double excitations greater than 0.007356
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= 0.289927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286826 7.804944
2 0.290059 7.892918
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= 0.290059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286828 7.804978
2 0.290061 7.892953
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.010671410807248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0596 %
Double Excitation Contribution (+/-): 0.7275 % / 2.2129 %
||T1||/||T2|| : 5.7454
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 | | 0.575367 |
| 2 3 | 2 1 | 41 | | 0.344935 |
| 3 2 | 1 1 | 25 | | 0.575368 |
| 3 2 | 2 1 | 26 | | 0.344935 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034663 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.034295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9443 %
Double Excitation Contribution (+/-): 0.7604 % / 2.2953 %
||T1||/||T2|| : 5.6326
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 | | 0.584375 |
| 2 3 | 2 1 | 41 | | 0.338005 |
| 3 2 | 1 1 | 25 | | -0.584375 |
| 3 2 | 2 1 | 26 | | -0.338005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.035649 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.196921
Printed all double excitations greater than 0.034961
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286825 7.804901
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 -107.013907253266694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0630 %
Double Excitation Contribution (+/-): 0.7265 % / 2.2104 %
||T1||/||T2|| : 5.7488
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 | | 0.575386 |
| 2 3 | 2 1 | 41 | | 0.344930 |
| 3 2 | 1 1 | 25 | | 0.575386 |
| 3 2 | 2 1 | 26 | | 0.344930 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034631 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034275
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9794282028
Total MP2 energy: -107.2924328596
Total CC2 energy: -107.2971565700
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2070252 | 5.63344 | 45436.787 | 91.68 |
| ^1A1 | 2 | 0.2574541 | 7.00568 | 56504.643 | 92.07 |
| ^1A1 | 3 | 0.2623842 | 7.13984 | 57586.664 | 90.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2059038 | 5.60293 | 45190.665 | 96.72 |
| ^3A1 | 2 | 0.2531641 | 6.88894 | 55563.086 | 97.26 |
| ^3A1 | 3 | 0.2564209 | 6.97757 | 56277.874 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1935652 | 5.26718 | 42482.650 | 91.48 |
| ^1B1 | 2 | 0.2717840 | 7.39562 | 59649.688 | 91.86 |
| ^1B1 | 3 | 0.2773844 | 7.54801 | 60878.838 | 91.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1931649 | 5.25629 | 42394.802 | 96.87 |
| ^3B1 | 2 | 0.2708778 | 7.37096 | 59450.795 | 96.90 |
| ^3B1 | 3 | 0.2748202 | 7.47824 | 60316.057 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1935652 | 5.26718 | 42482.650 | 91.48 |
| ^1B2 | 2 | 0.2717840 | 7.39562 | 59649.688 | 91.86 |
| ^1B2 | 3 | 0.2773844 | 7.54801 | 60878.838 | 91.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1931649 | 5.25629 | 42394.802 | 96.87 |
| ^3B2 | 2 | 0.2708778 | 7.37096 | 59450.795 | 96.90 |
| ^3B2 | 3 | 0.2748202 | 7.47824 | 60316.057 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2574537 | 7.00567 | 56504.559 | 91.63 |
| ^1A2 | 2 | 0.2587460 | 7.04084 | 56788.189 | 91.91 |
| ^1A2 | 3 | 0.3330933 | 9.06393 | 73105.533 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2564232 | 6.97763 | 56278.376 | 97.11 |
| ^3A2 | 2 | 0.2584716 | 7.03337 | 56727.953 | 96.97 |
| ^3A2 | 3 | 0.3326612 | 9.05217 | 73010.692 | 96.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0901313318
2 ^1A1 -107.0397024717
3 ^1A1 -107.0347724191
1 ^3A1 -107.0912527477
2 ^3A1 -107.0439925199
3 ^3A1 -107.0407357041
1 ^1B1 -107.1035913720
2 ^1B1 -107.0253725934
3 ^1B1 -107.0197721717
1 ^3B1 -107.1039916361
2 ^3B1 -107.0262788145
3 ^3B1 -107.0223363912
1 ^1B2 -107.1035913720
2 ^1B2 -107.0253725934
3 ^1B2 -107.0197721717
1 ^3B2 -107.1039916361
2 ^3B2 -107.0262788145
3 ^3B2 -107.0223363912
1 ^1A2 -107.0397028518
2 ^1A2 -107.0384105399
3 ^1A2 -106.9640632513
1 ^3A2 -107.0407334178
2 ^3A2 -107.0386849934
3 ^3A2 -106.9644953793
Total SCF energy: -106.9794282028
Total RSTAR energy: -107.2971565700
Total CCSD energy: -107.2914874706
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2478270 | 6.74371 | 54391.732 | 95.24 |
| ^1A1 | 2 | 0.2904647 | 7.90395 | 63749.633 | 95.17 |
| ^1A1 | 3 | 0.3064487 | 8.33889 | 67257.725 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2446565 | 6.65744 | 53695.893 | 98.35 |
| ^3A1 | 2 | 0.2821595 | 7.67795 | 61926.842 | 98.55 |
| ^3A1 | 3 | 0.2874642 | 7.82230 | 63091.109 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2308208 | 6.28095 | 50659.318 | 95.05 |
| ^1B1 | 2 | 0.3083728 | 8.39125 | 67679.999 | 95.26 |
| ^1B1 | 3 | 0.3124585 | 8.50243 | 68576.720 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2284737 | 6.21709 | 50144.192 | 98.36 |
| ^3B1 | 2 | 0.3059223 | 8.32457 | 67142.192 | 98.42 |
| ^3B1 | 3 | 0.3083725 | 8.39124 | 67679.933 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2308208 | 6.28095 | 50659.318 | 95.05 |
| ^1B2 | 2 | 0.3083728 | 8.39125 | 67679.999 | 95.26 |
| ^1B2 | 3 | 0.3124585 | 8.50243 | 68576.720 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2284737 | 6.21709 | 50144.192 | 98.36 |
| ^3B2 | 2 | 0.3059223 | 8.32457 | 67142.192 | 98.42 |
| ^3B2 | 3 | 0.3083725 | 8.39124 | 67679.933 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2904640 | 7.90393 | 63749.482 | 94.99 |
| ^1A2 | 2 | 0.2917183 | 7.93806 | 64024.767 | 95.23 |
| ^1A2 | 3 | 0.3724022 | 10.13358 | 81732.827 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2874651 | 7.82232 | 63091.291 | 98.46 |
| ^3A2 | 2 | 0.2913005 | 7.92669 | 63933.077 | 98.39 |
| ^3A2 | 3 | 0.3714730 | 10.10830 | 81528.905 | 98.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0436605008
2 ^1A1 -107.0010227683
3 ^1A1 -106.9850387252
1 ^3A1 -107.0468309762
2 ^3A1 -107.0093280135
3 ^3A1 -107.0040232218
1 ^1B1 -107.0606666305
2 ^1B1 -106.9831147022
3 ^1B1 -106.9790289387
1 ^3B1 -107.0630137209
2 ^3B1 -106.9855651334
3 ^3B1 -106.9831150016
1 ^1B2 -107.0606666305
2 ^1B2 -106.9831147022
3 ^1B2 -106.9790289387
1 ^3B2 -107.0630137209
2 ^3B2 -106.9855651334
3 ^3B2 -106.9831150016
1 ^1A2 -107.0010234554
2 ^1A2 -106.9997691642
3 ^1A2 -106.9190853075
1 ^3A2 -107.0040223927
2 ^3A2 -107.0001869360
3 ^3A2 -106.9200144452
Total SCF energy: -106.9794282028
Total RSTAR energy: -107.2914874706
Total CC3 energy: -107.3007321107
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2429601 | 6.61128 | 53323.578 | 90.68 |
| ^1A1 | 2 | 0.2889038 | 7.86147 | 63407.045 | 91.52 |
| ^1A1 | 3 | 0.3009715 | 8.18985 | 66055.602 | 89.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2408225 | 6.55311 | 52854.420 | 96.39 |
| ^3A1 | 2 | 0.2824085 | 7.68473 | 61981.492 | 97.23 |
| ^3A1 | 3 | 0.2868157 | 7.80465 | 62948.760 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2275002 | 6.19060 | 49930.530 | 90.74 |
| ^1B1 | 2 | 0.3054409 | 8.31147 | 67036.521 | 91.12 |
| ^1B1 | 3 | 0.3112023 | 8.46825 | 68301.019 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2260430 | 6.15094 | 49610.706 | 96.66 |
| ^3B1 | 2 | 0.3037881 | 8.26650 | 66673.786 | 96.76 |
| ^3B1 | 3 | 0.3077345 | 8.37388 | 67539.915 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2275002 | 6.19060 | 49930.530 | 90.74 |
| ^1B2 | 2 | 0.3054409 | 8.31147 | 67036.521 | 91.12 |
| ^1B2 | 3 | 0.3112023 | 8.46825 | 68301.019 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2260430 | 6.15094 | 49610.706 | 96.66 |
| ^3B2 | 2 | 0.3037881 | 8.26650 | 66673.786 | 96.76 |
| ^3B2 | 3 | 0.3077345 | 8.37388 | 67539.915 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2889051 | 7.86151 | 63407.349 | 91.10 |
| ^1A2 | 2 | 0.2902590 | 7.89835 | 63704.480 | 91.29 |
| ^1A2 | 3 | 0.3702756 | 10.07571 | 81266.104 | 90.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2868249 | 7.80490 | 62950.779 | 97.06 |
| ^3A2 | 2 | 0.2900607 | 7.89295 | 63660.965 | 96.94 |
| ^3A2 | 3 | 0.3696348 | 10.05827 | 81125.458 | 96.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0577720087
2 ^1A1 -107.0118283521
3 ^1A1 -106.9997606385
1 ^3A1 -107.0599096535
2 ^3A1 -107.0183236519
3 ^3A1 -107.0139164541
1 ^1B1 -107.0732318746
2 ^1B1 -106.9952912434
3 ^1B1 -106.9895297658
1 ^3B1 -107.0746890991
2 ^3B1 -106.9969439874
3 ^3B1 -106.9929976126
1 ^1B2 -107.0732318746
2 ^1B2 -106.9952912434
3 ^1B2 -106.9895297658
1 ^3B2 -107.0746890991
2 ^3B2 -106.9969439874
3 ^3B2 -106.9929976126
1 ^1A2 -107.0118269693
2 ^1A2 -107.0104731419
3 ^1A2 -106.9304564911
1 ^3A2 -107.0139072533
2 ^3A2 -107.0106714108
3 ^3A2 -106.9310973214
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15313.978 1539.451
Date and time (Linux) : Wed Oct 9 17:18:37 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 15 minutes 16 seconds
Total wall time used in DALTON: 25 minutes 40 seconds
Date and time (Linux) : Wed Oct 9 17:18:37 2019
Host name : nazare064.cluster
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