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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-30.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 16:51:30 2019
Host name : nazare020.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 3.000
*******************************************************************
*********** 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 0.80909068 Isotope 1
3 : 0.00000000 0.00000000 -2.19090932 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 -2.1909093222
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.913317 0.000000 1.000000 0.000000
IC 12.913317 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39136.27 MHz ( 1.305445 cm-1)
@ Nuclear repulsion energy : 9.000000000000 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 0.70908813 1.80232214 6.01189955
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 1.06 seconds
Total CPU time used in HERMIT: 1.10 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383097 -2.496950 -1.598498 -0.721150 -0.182008
-0.107498
Huckel EWMO eigenvalues for symmetry : 2
-0.735913 -0.124087
Huckel EWMO eigenvalues for symmetry : 3
-0.735913 -0.124087
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:51:30 2019
Host name : nazare020.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 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.875861744 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975166
@ MULPOP Li 0.88; F -0.88;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.955444531 9.15D-01 -7.96D-02 4 1 1 0
Virial theorem: -V/T = 2.015545
@ MULPOP Li 0.51; F -0.51;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.980093311 9.08D-02 -2.46D-02 4 1 1 0
Virial theorem: -V/T = 2.001611
@ MULPOP Li 0.55; F -0.55;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.980920062 2.24D-02 -8.27D-04 4 1 1 0
Virial theorem: -V/T = 2.000375
@ MULPOP Li 0.56; F -0.56;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.980988004 3.63D-03 -6.79D-05 4 1 1 0
Virial theorem: -V/T = 2.000550
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 6 -106.980991572 6.18D-04 -3.57D-06 4 1 1 0
Virial theorem: -V/T = 2.000567
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 7 -106.980991677 1.13D-04 -1.05D-07 4 1 1 0
Virial theorem: -V/T = 2.000567
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 8 -106.980991679 2.66D-05 -2.07D-09 4 1 1 0
Virial theorem: -V/T = 2.000568
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 9 -106.980991679 4.40D-06 -1.23D-10 4 1 1 0
Virial theorem: -V/T = 2.000568
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 10 -106.980991679 9.77D-07 -3.62D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.980991678850 9.77D-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 -26.10982826 -2.43715531 -1.37415850 -0.49492262 -0.00500457
0.06272965 0.10412788 0.18463262 0.22787306 0.31407462
0.37581421 0.53109464 0.72086287 0.75626388 0.77191781
0.92712604 1.08235713 1.30787272 1.39100133 2.06167341
2.51566990 3.03758964 4.01372264 4.48784166
2 B1 -0.47101906 0.03756378 0.12996876 0.27573872 0.37539191
0.71877110 0.75355585 0.91819815 0.95436867 1.24983156
2.74487800 4.32203326 7.55643697 7.56122319 9.17610439
9.40872508
3 B2 -0.47101906 0.03756378 0.12996876 0.27573872 0.37539191
0.71877110 0.75355585 0.91819815 0.95436867 1.24983156
2.74487800 4.32203326 7.55643697 7.56122319 9.17610439
9.40872508
4 A2 0.22787306 0.72086287 0.77191781 2.51566990 7.56241634
9.09162454
E(LUMO) : -0.00500457 au (symmetry 1)
- E(HOMO) : -0.47101906 au (symmetry 2)
------------------------------------------
gap : 0.46601449 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.586 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.980991678850
@ Nuclear repulsion: 9.000000000000
@ Electronic energy: -115.980991678850
@ Final gradient norm: 0.000000976923
Date and time (Linux) : Wed Oct 9 16:51:30 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0001 0.9964 0.0381 0.0134 -0.0280 -0.0007 0.0631
2 Li :s 0.0004 -0.0026 -0.1595 -0.5085 0.3035 0.3101 0.8846
3 Li :s 0.0018 -0.0157 0.0168 0.0761 -0.4359 -0.0846 1.2432
4 Li :s -0.0002 0.0008 0.0791 0.2780 1.0316 0.2459 -2.8713
5 Li :pz 0.0048 -0.1358 -0.1915 -0.6369 -0.2812 0.1918 -0.4951
6 Li :pz -0.0026 0.0734 0.0884 0.3547 0.0095 -0.9806 -0.3829
7 Li :pz -0.0018 0.0517 0.0751 0.2542 -0.2967 1.2611 0.4917
8 Li :dxx -0.0002 0.0029 0.0092 0.0233 0.0215 -0.0149 -0.0646
9 Li :dyy -0.0002 0.0029 0.0092 0.0233 0.0215 -0.0149 -0.0646
10 Li :dzz 0.0006 -0.0110 -0.0075 -0.0227 0.0230 0.0409 -0.1003
11 Li :dxx -0.0003 0.0014 0.0071 0.0101 -0.0659 0.0438 0.2303
12 Li :dyy -0.0003 0.0014 0.0071 0.0101 -0.0659 0.0438 0.2303
13 Li :dzz -0.0001 0.0031 0.0043 0.0446 -0.0277 -0.1157 0.4409
14 Li :fxxz 0.0000 0.0027 0.0039 0.0081 -0.0029 0.0308 0.0078
15 Li :fyyz 0.0000 0.0027 0.0039 0.0081 -0.0029 0.0308 0.0078
16 Li :fzzz 0.0003 -0.0012 -0.0010 0.0005 0.0000 0.0317 0.0124
17 F :s 0.9947 -0.0010 0.0097 0.0026 -0.0006 0.0013 -0.0007
18 F :s -0.0183 0.0199 -0.9366 0.0727 -0.0255 -0.0529 0.0202
19 F :s 0.0069 -0.0049 -0.0033 -0.0092 0.0022 -0.0111 0.0105
20 F :s -0.0029 0.0469 0.0027 0.1053 -0.0298 -0.0030 -0.0441
21 F :pz -0.0006 -0.0121 0.0210 0.9141 0.0271 -0.0014 0.0308
22 F :pz -0.0002 -0.0017 0.0175 0.0047 -0.0020 -0.0113 -0.0074
23 F :pz 0.0014 -0.0137 -0.0079 0.0204 0.0090 0.0464 -0.0331
29 F :dzz 0.0029 -0.0019 -0.0066 -0.0151 0.0011 -0.0073 0.0093
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0677 0.0000 -0.0376 -0.1359 0.1275 0.0000 0.0053
2 Li :s -0.7684 0.0000 0.1915 0.1988 -0.1886 0.0000 0.2120
3 Li :s -0.5358 -0.0000 -0.0161 -0.4472 -0.4734 -0.0000 -0.4186
4 Li :s 1.5280 -0.0000 -0.1263 1.7950 -0.8720 0.0000 0.1218
5 Li :pz 0.8901 -0.0000 -1.6719 -1.6537 -3.2394 -0.0000 -1.3450
6 Li :pz -1.9505 0.0000 2.8149 1.4885 3.1057 0.0000 0.1764
7 Li :pz 0.4474 0.0000 -0.0127 0.4160 0.8142 0.0000 0.6824
8 Li :dxx 0.0682 0.1192 0.1307 0.1362 -0.3188 -0.6060 -0.0749
9 Li :dyy 0.0682 -0.1192 0.1307 0.1362 -0.3188 0.6060 -0.0749
10 Li :dzz 0.0617 -0.0000 -0.2007 0.4375 -0.0335 -0.0000 0.0190
11 Li :dxx -0.3823 -0.5803 -0.2796 -0.5242 0.5870 0.3927 0.0935
12 Li :dyy -0.3823 0.5803 -0.2796 -0.5242 0.5870 -0.3927 0.0935
13 Li :dzz 0.2077 -0.0000 0.7095 -0.9205 0.1684 -0.0000 -0.4175
14 Li :fxxz 0.0776 0.0249 -0.0742 -0.1066 -0.1554 0.2808 0.4693
15 Li :fyyz 0.0776 -0.0249 -0.0742 -0.1066 -0.1554 -0.2808 0.4693
16 Li :fzzz 0.0962 -0.0000 -0.1380 -0.0657 -0.2638 -0.0000 -0.3061
17 F :s 0.0020 -0.0000 -0.0208 0.0103 -0.0093 -0.0000 -0.0393
18 F :s 0.0860 -0.0000 -0.2515 0.1353 0.1241 -0.0000 -0.1463
19 F :s 0.0340 -0.0000 0.1108 -0.0317 -0.0687 -0.0000 -0.0360
20 F :s -0.3014 0.0000 -0.5885 0.1427 1.0973 0.0000 1.5224
21 F :pz -0.0923 0.0000 -0.1253 -0.0132 -0.2948 0.0000 0.2329
22 F :pz -0.0514 -0.0000 0.1275 -0.0187 0.1679 -0.0000 0.0134
23 F :pz 0.0520 -0.0000 -0.3552 0.2126 -0.4025 -0.0000 -0.2174
24 F :dxx 0.0035 -0.0004 0.0124 -0.0047 -0.0056 0.0014 0.0006
25 F :dyy 0.0035 0.0004 0.0124 -0.0047 -0.0056 -0.0014 0.0006
26 F :dzz 0.0021 0.0000 0.0112 -0.0019 -0.0035 0.0000 0.0007
27 F :dxx 0.0204 -0.0031 0.0821 -0.0197 -0.0505 -0.0031 -0.0320
28 F :dyy 0.0204 0.0031 0.0821 -0.0197 -0.0505 0.0031 -0.0320
29 F :dzz 0.0347 -0.0000 0.0822 -0.0326 -0.0719 -0.0000 -0.0408
30 F :fxxz 0.0043 0.0003 -0.0090 0.0011 -0.0124 0.0005 -0.0014
31 F :fyyz 0.0043 -0.0003 -0.0090 0.0011 -0.0124 -0.0005 -0.0014
32 F :fzzz 0.0033 0.0000 -0.0086 0.0011 -0.0117 0.0000 -0.0009
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2513 -0.2758 0.2134 0.0028 3.6962 0.2724 -0.0000
2 Li :px 0.0742 0.4974 1.6239 0.7639 -3.9846 -0.2588 0.0000
3 Li :px 0.1008 -1.0748 -1.1673 -0.2906 -0.6977 -0.0723 -0.0000
4 Li :dxz -0.0206 -0.0208 0.0271 -0.2418 -0.1799 1.0913 0.0000
5 Li :dxz -0.0374 0.1443 -0.3508 1.1867 0.2101 -0.7792 -0.0000
6 Li :fxxx 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 0.2041
7 Li :fxyy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 -0.6124
8 Li :fxzz -0.0076 -0.0131 -0.0587 -0.0565 0.1872 -0.4288 0.0000
9 F :px -0.9120 0.0685 -0.1066 -0.2871 -0.1167 -0.0271 0.0000
10 F :px 0.0041 0.0081 0.0019 0.1750 0.0235 0.0249 -0.0000
11 F :px -0.0527 -0.0005 -0.0094 -0.2388 -0.0755 0.1504 -0.0000
13 F :dxz 0.0111 -0.0009 -0.0017 -0.0096 -0.0133 -0.0303 0.0000
14 F :fxxx -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 0.0001
15 F :fxyy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 -0.0003
16 F :fxzz -0.0014 -0.0006 -0.0003 -0.0129 -0.0007 -0.0021 -0.0000
Orbital 8 9 10 11
1 Li :px -3.4514 4.7300 -0.8907 1.4232
2 Li :px 1.1585 -1.1486 0.2737 -0.8048
3 Li :px 1.5106 -2.1936 0.3908 -0.5266
4 Li :dxz -0.9914 -0.6039 -0.4733 0.7066
5 Li :dxz 0.2111 0.0779 -0.4672 -0.0882
6 Li :fxxx 0.3185 -0.3177 0.0370 -0.0494
7 Li :fxyy 0.3185 -0.3177 0.0370 -0.0494
8 Li :fxzz -0.4789 -0.7899 -0.4591 0.3278
9 F :px 0.2743 0.1514 -0.2080 0.2402
10 F :px 0.0494 0.0168 -1.5445 -0.1040
11 F :px 0.6563 0.5116 2.4199 -0.9437
12 F :dxz 0.0170 0.0096 0.0081 -0.0048
13 F :dxz -0.0229 -0.0380 0.0450 1.1062
14 F :fxxx -0.0049 -0.0025 0.1045 0.0139
15 F :fxyy -0.0049 -0.0025 0.1045 0.0139
16 F :fxzz -0.0038 -0.0003 0.1047 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2513 -0.2758 0.2134 0.0028 3.6962 0.2724 0.0000
2 Li :py 0.0742 0.4974 1.6239 0.7639 -3.9846 -0.2588 0.0000
3 Li :py 0.1008 -1.0748 -1.1673 -0.2906 -0.6977 -0.0723 -0.0000
4 Li :dyz -0.0206 -0.0208 0.0271 -0.2418 -0.1799 1.0913 0.0000
5 Li :dyz -0.0374 0.1443 -0.3508 1.1867 0.2101 -0.7792 -0.0000
6 Li :fxxy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 -0.6124
7 Li :fyyy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 0.2041
8 Li :fyzz -0.0076 -0.0131 -0.0587 -0.0565 0.1872 -0.4288 -0.0000
9 F :py -0.9120 0.0685 -0.1066 -0.2871 -0.1167 -0.0271 0.0000
10 F :py 0.0041 0.0081 0.0019 0.1750 0.0235 0.0249 -0.0000
11 F :py -0.0527 -0.0005 -0.0094 -0.2388 -0.0755 0.1504 -0.0000
13 F :dyz 0.0111 -0.0009 -0.0017 -0.0096 -0.0133 -0.0303 0.0000
14 F :fxxy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 -0.0003
15 F :fyyy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 0.0001
16 F :fyzz -0.0014 -0.0006 -0.0003 -0.0129 -0.0007 -0.0021 -0.0000
Orbital 8 9 10 11
1 Li :py -3.4514 4.7300 -0.8907 1.4232
2 Li :py 1.1585 -1.1486 0.2737 -0.8048
3 Li :py 1.5106 -2.1936 0.3908 -0.5266
4 Li :dyz -0.9914 -0.6039 -0.4733 0.7066
5 Li :dyz 0.2111 0.0779 -0.4672 -0.0882
6 Li :fxxy 0.3185 -0.3177 0.0370 -0.0494
7 Li :fyyy 0.3185 -0.3177 0.0370 -0.0494
8 Li :fyzz -0.4789 -0.7899 -0.4591 0.3278
9 F :py 0.2743 0.1514 -0.2080 0.2402
10 F :py 0.0494 0.0168 -1.5445 -0.1040
11 F :py 0.6563 0.5116 2.4199 -0.9437
12 F :dyz 0.0170 0.0096 0.0081 -0.0048
13 F :dyz -0.0229 -0.0380 0.0450 1.1062
14 F :fxxy -0.0049 -0.0025 0.1045 0.0139
15 F :fyyy -0.0049 -0.0025 0.1045 0.0139
16 F :fyzz -0.0038 -0.0003 0.1047 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2384 1.2119 0.8061 -0.1300 0.0394 0.0442
2 Li :dxy 1.1607 -0.7854 -0.4641 0.0165 -0.0219 -0.0028
3 Li :fxyz -0.0498 -0.5616 0.8235 -0.2290 0.0335 0.0814
4 F :dxy 0.0008 -0.0028 0.0080 -0.0110 -0.0215 1.1640
5 F :dxy 0.0061 0.0061 0.0141 1.0338 0.0021 -0.6020
6 F :fxyz -0.0006 -0.0011 0.0003 -0.0010 1.0007 0.0225
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:51:30 2019
Host name : nazare020.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 : -107.2936209625420787
Iter. 1: Coupled cluster CC2 energy : -107.2934281452741629
Iter. 2: Coupled cluster CC2 energy : -107.2969360725299310
Iter. 3: Coupled cluster CC2 energy : -107.2982766984418674
Iter. 4: Coupled cluster CC2 energy : -107.2981592743330168
Iter. 5: Coupled cluster CC2 energy : -107.2981329993469899
Iter. 6: Coupled cluster CC2 energy : -107.2981753412767176
Iter. 7: Coupled cluster CC2 energy : -107.2981806780274496
Iter. 8: Coupled cluster CC2 energy : -107.2981784980224944
Iter. 9: Coupled cluster CC2 energy : -107.2981785456672128
Iter. 10: Coupled cluster CC2 energy : -107.2981783915665801
Iter. 11: Coupled cluster CC2 energy : -107.2981783442605490
Iter. 12: Coupled cluster CC2 energy : -107.2981783428099760
CC2 energy converged to within 0.10D-07 is -107.298178342810
Final 2-norm of the CC vector function: 3.18103909D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9809916788
Total MP2 energy: -107.2936209625
Total CC2 energy: -107.2981783428
+--------------------------------------------+
! 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.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2128777553 5.7926983891
2 0.2654034705 7.2219958063
3 0.2707643962 7.3678740142
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.085300587513856
@@ 1 2 -107.032774872316551
@@ 1 3 -107.027413946652203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8196 %
Double Excitation Contribution : 8.1804 %
||T1||/||T2|| : 3.3503
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 | | 0.870523 |
| 1 1 | 2 4 | 86 | | 0.305215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.060560 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.068962 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062122 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.086400 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.060114 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062122 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.086400 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.060114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.191645
Printed all double excitations greater than 0.057203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2351 %
Double Excitation Contribution : 7.7649 %
||T1||/||T2|| : 3.4465
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 | | 0.600485 |
| 2 2 | 2 1 | 114 | | -0.291660 |
| 3 3 | 1 1 | 128 | | -0.600485 |
| 3 3 | 2 1 | 129 | | 0.291660 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064994 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.072281 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.056900 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.056900 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064994 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.192078
Printed all double excitations greater than 0.055731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0120 %
Double Excitation Contribution : 8.9880 %
||T1||/||T2|| : 3.1821
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 | | 0.619366 |
| 2 2 | 2 1 | 114 | | -0.254609 |
| 3 3 | 1 1 | 128 | | 0.619366 |
| 3 3 | 2 1 | 129 | | -0.254609 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065151 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.073315 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.072747 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.062972 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.062972 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065151 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.073315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190800
Printed all double excitations greater than 0.059960
--------------------------
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.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2118263633 5.7640885589
2 0.2608084069 7.0969577661
3 0.2642292764 7.1900443587
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.086351979461327
@@ 1 2 -107.037369935883703
@@ 1 3 -107.033949066446041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7517 %
Double Excitation Contribution (+/-): 1.1877 % / 2.0606 %
||T1||/||T2|| : 5.4576
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 | | 0.886896 |
| 1 1 | 2 4 | 86 | | 0.319199 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.040181 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.043938 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.040181 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.043938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3347 %
Double Excitation Contribution (+/-): 1.0950 % / 1.5703 %
||T1||/||T2|| : 6.0431
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 | | 0.598696 |
| 2 2 | 2 1 | 114 | | -0.315681 |
| 3 3 | 1 1 | 128 | | 0.598696 |
| 3 3 | 2 1 | 129 | | -0.315681 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.007371 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.008200 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006559 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.008859 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.011590 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008054 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.015596 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.016229 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007249 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007827 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.010170 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011042 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.018003 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.018727 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.009597 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009948 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.012193 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.012762 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008421 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009157 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.014442 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.015384 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.006600 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.007038 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.011881 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012828 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006798 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.007371 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.008200 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006559 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.008859 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.011590 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008054 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015596 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.016229 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007249 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007827 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.010170 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.011042 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.018003 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.018727 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.009597 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009948 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.012193 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.012762 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008421 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009157 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.014442 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.015384 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.006600 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007038 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.011881 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.012828 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006798 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014363 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.031689 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012793 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015473 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007571 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.024098 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012859 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008523 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011561 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.031450 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025568 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012433 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.028603 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.027530 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.012067 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.011027 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011812 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013410 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.006773 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.018823 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.021122 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025568 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012433 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018248 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.014034 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011135 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.008096 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007381 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008257 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010038 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.028603 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.027530 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.014034 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.011135 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.006875 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012067 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.011027 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.008096 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011812 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013410 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007381 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.006773 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.018823 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.021122 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008257 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010038 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014363 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.031689 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.012793 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015473 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007571 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.024098 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.012859 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008523 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011561 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007135 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007135 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007135 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.006530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1850 %
Double Excitation Contribution (+/-): 0.8303 % / 1.9847 %
||T1||/||T2|| : 5.8757
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 | | -0.610466 |
| 2 2 | 2 1 | 114 | | 0.304760 |
| 3 3 | 1 1 | 128 | | 0.610466 |
| 3 3 | 2 1 | 129 | | -0.304760 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033556
*******************************************************************************
--------------------------
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 0.2010239917 5.4701410728
2 0.2782555727 7.5717192970
3 0.2845498847 7.7429962397
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.097154351138954
@@ 2 2 -107.019922770119734
@@ 2 3 -107.013628458102872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6607 %
Double Excitation Contribution : 8.3393 %
||T1||/||T2|| : 3.3153
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 | | 0.868527 |
| 1 2 | 2 1 | 62 | | 0.309523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.058269 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062225 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.084915 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.059443 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.060260 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074251 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.097726 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.191479
Printed all double excitations greater than 0.057756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9859 %
Double Excitation Contribution : 8.0141 %
||T1||/||T2|| : 3.3879
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 | | 0.845613 |
| 2 1 | 2 4 | 47 | | -0.417357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060108 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.086823 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.059377 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.057449 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.085153 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.059299 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.063738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191819
Printed all double excitations greater than 0.056618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0785 %
Double Excitation Contribution : 7.9215 %
||T1||/||T2|| : 3.4094
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 | | -0.252438 |
| 1 2 | 2 1 | 62 | | 0.797153 |
| 1 2 | 3 1 | 63 | | -0.387483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.058682 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.093384 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065170 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.078828 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.057497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191915
Printed all double excitations greater than 0.056290
*******************************************************************************
--------------------------
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 0.2005964638 5.4585074465
2 0.2772980049 7.5456625517
3 0.2820119936 7.6739367106
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.097581879051589
@@ 2 2 -107.020880337919138
@@ 2 3 -107.016166349176217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9468 %
Double Excitation Contribution (+/-): 0.9736 % / 2.0796 %
||T1||/||T2|| : 5.6349
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 | | 0.887248 |
| 1 2 | 2 1 | 62 | | 0.328017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.039859 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.043321 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.049121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9346 %
Double Excitation Contribution (+/-): 1.0520 % / 2.0133 %
||T1||/||T2|| : 5.6234
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 | | 0.860319 |
| 2 1 | 2 4 | 47 | | -0.435918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.038636 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043603 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039694 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0818 %
Double Excitation Contribution (+/-): 0.9332 % / 1.9850 %
||T1||/||T2|| : 5.7679
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 | | -0.274590 |
| 1 2 | 2 1 | 62 | | 0.800378 |
| 1 2 | 3 1 | 63 | | -0.398559 |
| 1 2 | 4 1 | 64 | | -0.205705 |
| 1 2 | 6 1 | 66 | | 0.199061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043335 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | 0.034897 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034165
*******************************************************************************
--------------------------
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 0.2010239917 5.4701410728
2 0.2782555727 7.5717192970
3 0.2845498847 7.7429962397
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.097154351138954
@@ 3 2 -107.019922770119734
@@ 3 3 -107.013628458102872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6607 %
Double Excitation Contribution : 8.3393 %
||T1||/||T2|| : 3.3153
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 | | 0.868527 |
| 1 3 | 2 1 | 68 | | 0.309523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.060260 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074251 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.097726 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067705 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.058269 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062225 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.084915 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.059443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.191479
Printed all double excitations greater than 0.057756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9859 %
Double Excitation Contribution : 8.0141 %
||T1||/||T2|| : 3.3879
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 | | 0.845613 |
| 3 1 | 2 4 | 47 | | -0.417357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.057449 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.085153 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.059299 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060108 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.086823 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.059377 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.063738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191819
Printed all double excitations greater than 0.056618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0785 %
Double Excitation Contribution : 7.9215 %
||T1||/||T2|| : 3.4094
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 | | -0.252438 |
| 1 3 | 2 1 | 68 | | 0.797153 |
| 1 3 | 3 1 | 69 | | -0.387483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.078828 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.057497 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.058682 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.093384 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191915
Printed all double excitations greater than 0.056290
*******************************************************************************
--------------------------
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 0.2005964638 5.4585074465
2 0.2772980049 7.5456625517
3 0.2820119936 7.6739367106
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.097581879051589
@@ 3 2 -107.020880337919138
@@ 3 3 -107.016166349176203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9468 %
Double Excitation Contribution (+/-): 0.9736 % / 2.0796 %
||T1||/||T2|| : 5.6349
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 | | 0.887248 |
| 1 3 | 2 1 | 68 | | 0.328017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.049121 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.043321 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.039859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9346 %
Double Excitation Contribution (+/-): 1.0520 % / 2.0133 %
||T1||/||T2|| : 5.6234
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 | | 0.860319 |
| 3 1 | 2 4 | 47 | | -0.435918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043225 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.038636 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043603 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.039694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0818 %
Double Excitation Contribution (+/-): 0.9332 % / 1.9850 %
||T1||/||T2|| : 5.7679
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 | | -0.274590 |
| 1 3 | 2 1 | 68 | | 0.800378 |
| 1 3 | 3 1 | 69 | | -0.398559 |
| 1 3 | 4 1 | 70 | | -0.205705 |
| 1 3 | 6 1 | 72 | | 0.199061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039369 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043335 |
| 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | -0.034897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034165
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2654031126 7.2219860674
2 0.2666879196 7.2569474439
3 0.3411228896 9.2824260126
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.032775230212309
@@ 4 2 -107.031490423229727
@@ 4 3 -106.957055453178171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8050 %
Double Excitation Contribution : 8.1950 %
||T1||/||T2|| : 3.3470
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 | | 0.599163 |
| 2 3 | 2 1 | 41 | | -0.291024 |
| 3 2 | 1 1 | 25 | | 0.599000 |
| 3 2 | 2 1 | 26 | | -0.290942 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068252 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.060608 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.060624 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.191630
Printed all double excitations greater than 0.057254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0861 %
Double Excitation Contribution : 7.9139 %
||T1||/||T2|| : 3.4112
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 | | -0.601651 |
| 2 3 | 2 1 | 41 | | 0.288471 |
| 3 2 | 1 1 | 25 | | 0.601823 |
| 3 2 | 2 1 | 26 | | -0.288552 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068004 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.060755 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.060736 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.067982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.191923
Printed all double excitations greater than 0.056263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6168 %
Double Excitation Contribution : 8.3832 %
||T1||/||T2|| : 3.3058
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 | | 0.300020 |
| 2 3 | 2 1 | 41 | | 0.588074 |
| 3 2 | 1 1 | 25 | | 0.300180 |
| 3 2 | 2 1 | 26 | | 0.588384 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.065146 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.065182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191433
Printed all double excitations greater than 0.057907
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2642316812 7.1901097987
2 0.2664018368 7.2491627366
3 0.3405674016 9.2673104143
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.033946661569743
@@ 4 2 -107.031776505966121
@@ 4 3 -106.957610941212025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1850 %
Double Excitation Contribution (+/-): 0.8303 % / 1.9847 %
||T1||/||T2|| : 5.8757
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 | | 0.610547 |
| 2 3 | 2 1 | 41 | | -0.304772 |
| 3 2 | 1 1 | 25 | | 0.610417 |
| 3 2 | 2 1 | 26 | | -0.304707 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034225 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0474 %
Double Excitation Contribution (+/-): 0.8596 % / 2.0930 %
||T1||/||T2|| : 5.7331
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 | | -0.617223 |
| 2 3 | 2 1 | 41 | | 0.296609 |
| 3 2 | 1 1 | 25 | | 0.617368 |
| 3 2 | 2 1 | 26 | | -0.296676 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035097 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.035088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8593 %
Double Excitation Contribution (+/-): 0.9917 % / 2.1491 %
||T1||/||T2|| : 5.5534
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 | | 0.317055 |
| 2 3 | 2 1 | 41 | | 0.598400 |
| 3 2 | 1 1 | 25 | | 0.317223 |
| 3 2 | 2 1 | 26 | | 0.598719 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007093 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011287 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014637 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020475 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.007363 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008103 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013979 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.008885 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.011645 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.014796 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.016537 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009716 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010618 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.017988 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.019472 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017989 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019161 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.025982 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.029035 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008129 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012781 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.012882 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013603 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.019242 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.020369 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009212 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009504 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.007313 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009701 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010103 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007225 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007660 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008667 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009243 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008098 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013970 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | 0.007217 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.008223 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.012261 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.013223 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.026380 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017984 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019152 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.029016 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012772 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013596 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.020360 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009914 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.026391 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012781 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.017436 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018138 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.007862 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011365 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012447 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.011967 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.012631 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008947 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009806 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.014193 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.015126 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.012266 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.013229 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009906 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012773 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018130 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.008880 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.011639 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.020047 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021497 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.032806 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014197 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015443 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023193 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009217 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009509 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.007316 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009705 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010108 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007229 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007664 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008672 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009249 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | 0.007221 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.008227 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.020051 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021509 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.032827 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014206 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015451 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023204 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012439 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011277 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014628 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020466 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.007360 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.014787 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.016527 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009710 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010611 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.017977 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.019460 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.011961 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.012624 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008943 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009801 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.014186 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.015119 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.017428 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.025966 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.012875 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.007859 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008124 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011357 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.019233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196834
Printed all double excitations greater than 0.007089
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 : -107.2981783428099760
Iter. 1: Coupled cluster CCSD energy : -107.2877871691891727
Iter. 2: Coupled cluster CCSD energy : -107.2912082956728881
Iter. 3: Coupled cluster CCSD energy : -107.2931919101035589
Iter. 4: Coupled cluster CCSD energy : -107.2930114831367376
Iter. 5: Coupled cluster CCSD energy : -107.2929333146202850
Iter. 6: Coupled cluster CCSD energy : -107.2929139084345707
Iter. 7: Coupled cluster CCSD energy : -107.2929029453709120
Iter. 8: Coupled cluster CCSD energy : -107.2928972168297292
Iter. 9: Coupled cluster CCSD energy : -107.2928981948752494
Iter. 10: Coupled cluster CCSD energy : -107.2928982759342631
Iter. 11: Coupled cluster CCSD energy : -107.2928984686251113
Iter. 12: Coupled cluster CCSD energy : -107.2928984960089167
Iter. 13: Coupled cluster CCSD energy : -107.2928984593086881
Iter. 14: Coupled cluster CCSD energy : -107.2928984324470036
Iter. 15: Coupled cluster CCSD energy : -107.2928984273760591
CCSD energy converged to within 0.10D-07 is -107.292898427376
Final 2-norm of the CC vector function: 1.13216718D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9809916788
Total RSTAR energy: -107.2981783428
Total CCSD energy: -107.2928984274
+--------------------------------------------+
! 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 0.2535309209 6.8989272981
2 0.2974554167 8.0941736301
3 0.3137292120 8.5370061248
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.039367506460167
@@ 1 2 -106.995443010640017
@@ 1 3 -106.979169215407794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2827 %
Double Excitation Contribution : 4.7173 %
||T1||/||T2|| : 4.4943
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 | | 0.864045 |
| 1 1 | 2 4 | 86 | | 0.347121 |
| 1 1 | 4 4 | 88 | | -0.199650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.052791 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.046663 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.054256 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.048177 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.054256 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.048177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2071 %
Double Excitation Contribution : 4.7929 %
||T1||/||T2|| : 4.4569
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 | | 0.578684 |
| 2 2 | 2 1 | 114 | | -0.335434 |
| 3 3 | 1 1 | 128 | | -0.578684 |
| 3 3 | 2 1 | 129 | | 0.335434 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.051728 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.051728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195148
Printed all double excitations greater than 0.043785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0470 %
Double Excitation Contribution : 4.9530 %
||T1||/||T2|| : 4.3806
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 | | 0.626694 |
| 2 2 | 2 1 | 114 | | -0.267638 |
| 3 3 | 1 1 | 128 | | 0.626694 |
| 3 3 | 2 1 | 129 | | -0.267638 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.052004 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.046380 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.052004 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.046380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194984
Printed all double excitations greater than 0.044511
--------------------------
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 0.2506948407 6.8217536290
2 0.2887975132 7.8585800909
3 0.2943220381 8.0089100591
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.042203586705170
@@ 1 2 -107.004100914164567
@@ 1 3 -106.998576389316966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution (+/-): 0.4855 % / 1.1632 %
||T1||/||T2|| : 7.7236
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 | | 0.863078 |
| 1 1 | 2 4 | 86 | | 0.359250 |
| 1 1 | 4 4 | 88 | | -0.227459 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.027206 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.027206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5701 %
Double Excitation Contribution (+/-): 0.5115 % / 0.9184 %
||T1||/||T2|| : 8.3027
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 | | 0.558932 |
| 2 2 | 2 1 | 114 | | -0.356700 |
| 3 3 | 1 1 | 128 | | 0.558932 |
| 3 3 | 2 1 | 129 | | -0.356700 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.004858 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006201 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005252 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005789 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009211 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005705 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.008140 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009109 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.005218 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006113 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.005358 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.005980 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011127 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.012476 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007905 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.008694 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007830 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.009009 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.004845 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.005535 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.005387 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.006345 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009613 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011417 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.005691 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.006764 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008031 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.009711 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.005660 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006628 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.004858 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006201 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005252 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005789 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009211 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005705 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.008140 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.009109 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.005218 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006113 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.005358 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.005980 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011127 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.012476 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007905 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.008694 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007830 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009009 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.004845 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.005535 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.005387 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.006345 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009613 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011417 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.005691 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006764 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008031 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009711 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005660 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006628 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007009 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019181 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.008300 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.012886 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006404 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020538 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009792 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008405 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012159 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.006055 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.014556 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014011 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.005597 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.017283 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.015199 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.007853 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.006465 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008546 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009731 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.004943 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013129 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015568 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014011 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.005597 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.012614 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.012074 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.007710 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.006861 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006246 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006434 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007745 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009034 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.017283 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.015199 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.012074 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.007710 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009203 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007853 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.006465 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.006861 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008546 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009731 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006246 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006434 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.004943 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013129 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015568 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007745 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009034 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.007009 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.019181 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.008300 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.012886 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006404 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020538 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009792 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008405 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012159 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.006055 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006592 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007155 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007155 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006592 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007155 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.004783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4838 %
Double Excitation Contribution (+/-): 0.3517 % / 1.1645 %
||T1||/||T2|| : 8.0593
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 | | -0.577519 |
| 2 2 | 2 1 | 114 | | 0.348903 |
| 3 3 | 1 1 | 128 | | 0.577519 |
| 3 3 | 2 1 | 129 | | -0.348903 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006612 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005592 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005836 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009655 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005749 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.008083 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.009534 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.006140 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.005442 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.006391 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.011109 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.013071 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.007290 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008766 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.007900 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.009407 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | -0.005526 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.005488 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.006618 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.009783 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.011867 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.005376 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.006681 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008175 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010079 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.005386 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006554 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006612 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005592 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005836 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009655 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005749 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.008083 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.009534 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006140 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.005442 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.006391 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011109 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013071 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007290 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.008766 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007900 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009407 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.005526 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.005488 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.006618 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009783 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011867 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.005376 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006681 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008175 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010079 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005386 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006554 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007589 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020343 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008762 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013434 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.006693 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.021351 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010035 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008378 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012011 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005419 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.017287 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.005263 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.016485 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.013919 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020630 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.005821 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.009450 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008431 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010716 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.005308 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013358 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016495 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.005263 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.016485 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.014341 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006814 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013715 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007741 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.005542 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007280 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007271 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009268 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.013919 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.020630 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006814 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013715 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009840 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.005821 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009450 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007741 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008431 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010716 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.005542 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007280 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.005308 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013358 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016495 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007271 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009268 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.007589 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.020343 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.008762 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013434 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006693 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021351 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.010035 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008378 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012011 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.005419 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006828 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007398 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007290 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006828 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007290 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.004925
*******************************************************************************
--------------------------
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 0.2372512046 6.4559336836
2 0.3148811378 8.5683516217
3 0.3188685911 8.6768557458
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.055647222742309
@@ 2 2 -106.978017289555169
@@ 2 3 -106.974029836243616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0769 %
Double Excitation Contribution : 4.9231 %
||T1||/||T2|| : 4.3946
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 | | 0.864640 |
| 1 2 | 2 1 | 62 | | 0.346364 |
| 1 2 | 4 1 | 64 | | -0.209626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.054407 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.048177 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.069084 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.063698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195015
Printed all double excitations greater than 0.044376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3089 %
Double Excitation Contribution : 4.6911 %
||T1||/||T2|| : 4.5074
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 | | 0.809345 |
| 2 1 | 2 4 | 47 | | -0.484181 |
| 2 1 | 3 4 | 48 | | -0.195957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.043902 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.052913 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.046116 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.051191 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.045599 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.046767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2510 %
Double Excitation Contribution : 4.7490 %
||T1||/||T2|| : 4.4785
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 | | -0.285746 |
| 1 2 | 2 1 | 62 | | 0.761179 |
| 1 2 | 3 1 | 63 | | -0.438929 |
| 1 2 | 6 1 | 66 | | 0.208457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.062652 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.059076 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.048076 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.045179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043584
*******************************************************************************
--------------------------
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 0.2348494285 6.3905780303
2 0.3124564157 8.5023715777
3 0.3148380578 8.5671793547
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.058048998880295
@@ 2 2 -106.980442011630387
@@ 2 3 -106.978060369576312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.4145 % / 1.2145 %
||T1||/||T2|| : 7.7708
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 | | 0.865316 |
| 1 2 | 2 1 | 62 | | 0.370375 |
| 1 2 | 4 1 | 64 | | -0.232993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.027373 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.033836 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.031705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4263 %
Double Excitation Contribution (+/-): 0.4268 % / 1.1470 %
||T1||/||T2|| : 7.9085
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 | | 0.804907 |
| 2 1 | 2 4 | 47 | | -0.501916 |
| 2 1 | 3 4 | 48 | | -0.212041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025568 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4404 %
Double Excitation Contribution (+/-): 0.3911 % / 1.1685 %
||T1||/||T2|| : 7.9447
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 | | -0.319827 |
| 1 2 | 2 1 | 62 | | 0.742702 |
| 1 2 | 3 1 | 63 | | -0.446611 |
| 1 2 | 4 1 | 64 | | -0.208233 |
| 1 2 | 6 1 | 66 | | 0.239662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.028503 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.028389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024977
*******************************************************************************
--------------------------
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 0.2372512046 6.4559336836
2 0.3148811378 8.5683516217
3 0.3188685911 8.6768557458
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.055647222742309
@@ 3 2 -106.978017289555169
@@ 3 3 -106.974029836243616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0769 %
Double Excitation Contribution : 4.9231 %
||T1||/||T2|| : 4.3946
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 | | 0.864640 |
| 1 3 | 2 1 | 68 | | 0.346364 |
| 1 3 | 4 1 | 70 | | -0.209626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.069084 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.063698 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.054407 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.048177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195015
Printed all double excitations greater than 0.044376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3089 %
Double Excitation Contribution : 4.6911 %
||T1||/||T2|| : 4.5074
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 | | 0.809345 |
| 3 1 | 2 4 | 47 | | -0.484181 |
| 3 1 | 3 4 | 48 | | -0.195957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.043902 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.051191 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.045599 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.052913 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.046116 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.046767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2510 %
Double Excitation Contribution : 4.7490 %
||T1||/||T2|| : 4.4785
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 | | -0.285746 |
| 1 3 | 2 1 | 68 | | 0.761179 |
| 1 3 | 3 1 | 69 | | -0.438929 |
| 1 3 | 6 1 | 72 | | 0.208457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.048076 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.045179 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.062652 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.059076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043584
*******************************************************************************
--------------------------
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 0.2348494285 6.3905780303
2 0.3124564157 8.5023715777
3 0.3148380578 8.5671793547
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.058048998880309
@@ 3 2 -106.980442011630387
@@ 3 3 -106.978060369576312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.4145 % / 1.2145 %
||T1||/||T2|| : 7.7708
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 | | 0.865316 |
| 1 3 | 2 1 | 68 | | 0.370375 |
| 1 3 | 4 1 | 70 | | -0.232993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.033836 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.031705 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.027373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4263 %
Double Excitation Contribution (+/-): 0.4268 % / 1.1470 %
||T1||/||T2|| : 7.9085
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 | | 0.804907 |
| 3 1 | 2 4 | 47 | | -0.501916 |
| 3 1 | 3 4 | 48 | | -0.212041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025550 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4404 %
Double Excitation Contribution (+/-): 0.3911 % / 1.1685 %
||T1||/||T2|| : 7.9447
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 | | -0.319827 |
| 1 3 | 2 1 | 68 | | 0.742702 |
| 1 3 | 3 1 | 69 | | -0.446611 |
| 1 3 | 4 1 | 70 | | -0.208233 |
| 1 3 | 6 1 | 72 | | 0.239662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.028503 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.028389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024977
*******************************************************************************
--------------------------
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 0.2974547086 8.0941543596
2 0.2987240029 8.1286936165
3 0.3792294172 10.3193573764
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.995443718817995
@@ 4 2 -106.994174424444211
@@ 4 3 -106.913669010131102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0250 %
Double Excitation Contribution : 4.9750 %
||T1||/||T2|| : 4.3704
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 | | 0.578127 |
| 2 3 | 2 1 | 41 | | -0.335108 |
| 3 2 | 1 1 | 25 | | 0.578127 |
| 3 2 | 2 1 | 26 | | -0.335107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.046546 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.046546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.194962
Printed all double excitations greater than 0.044609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2653 %
Double Excitation Contribution : 4.7347 %
||T1||/||T2|| : 4.4856
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 | | -0.580100 |
| 2 3 | 2 1 | 41 | | 0.333955 |
| 3 2 | 1 1 | 25 | | 0.580098 |
| 3 2 | 2 1 | 26 | | -0.333953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.045771 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.045771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1840 %
Double Excitation Contribution : 4.8160 %
||T1||/||T2|| : 4.4457
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 | | 0.363231 |
| 2 3 | 2 1 | 41 | | 0.562324 |
| 3 2 | 1 1 | 25 | | 0.363328 |
| 3 2 | 2 1 | 26 | | 0.562476 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.044570 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.044582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.195125
Printed all double excitations greater than 0.043891
*******************************************************************************
--------------------------
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 0.2943195579 8.0088425711
2 0.2982856013 8.1167641026
3 0.3781787688 10.2907677791
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.998578869455486
@@ 4 2 -106.994612826027918
@@ 4 3 -106.914719658532420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4837 %
Double Excitation Contribution (+/-): 0.3518 % / 1.1645 %
||T1||/||T2|| : 8.0593
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 | | 0.577514 |
| 2 3 | 2 1 | 41 | | -0.348903 |
| 3 2 | 1 1 | 25 | | 0.577516 |
| 3 2 | 2 1 | 26 | | -0.348903 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006829 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006829 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007291 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007399 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007399 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007291 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006612 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005592 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005836 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009655 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009613 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013302 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.022675 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010143 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013643 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006670 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021425 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005749 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.006142 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007291 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008766 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006472 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006814 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010573 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.005647 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005543 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006974 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007272 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009124 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.008081 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009533 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.005442 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.006390 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011110 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013071 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007901 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009408 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.005488 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.006618 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009784 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011866 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008175 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010078 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.013643 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006670 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021425 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005387 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006554 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.005261 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006472 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010573 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.005647 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006974 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009124 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005469 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005399 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007674 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005261 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010773 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.013920 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018296 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.005822 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.008068 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008431 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010506 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005331 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013359 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016420 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.005526 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.005376 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.006681 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005387 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006554 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005469 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005399 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006612 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007674 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.010773 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018296 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.008068 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005749 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005098 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007872 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013176 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.006610 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008685 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012155 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008081 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009533 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.005442 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.006390 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011110 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013072 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007901 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009408 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.005488 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006618 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009784 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011867 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008175 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010078 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005098 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007872 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013176 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.006610 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008685 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012155 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005592 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005836 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009655 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010506 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005331 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016420 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009613 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013302 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022674 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.010143 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006142 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007291 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.008766 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.005526 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.005376 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.006681 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013920 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006814 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008431 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005543 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.005822 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013359 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.004925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4086 %
Double Excitation Contribution (+/-): 0.3636 % / 1.2277 %
||T1||/||T2|| : 7.8638
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 | | -0.588641 |
| 2 3 | 2 1 | 41 | | 0.340048 |
| 3 2 | 1 1 | 25 | | 0.588640 |
| 3 2 | 2 1 | 26 | | -0.340048 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006983 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006983 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007466 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007466 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007466 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007466 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006745 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005707 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005939 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009830 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011477 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014548 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023588 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010600 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013999 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006831 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021912 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005586 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.005966 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007068 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008503 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006573 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006981 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010464 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.005662 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005709 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006777 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007277 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008766 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008211 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009686 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.005518 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.006506 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.011270 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013264 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.008026 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.009557 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.005549 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.006715 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009954 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.012069 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008291 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.010236 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.013999 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.006831 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.021912 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.005207 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.006351 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.005618 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.006573 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010464 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.005662 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006777 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008766 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.005909 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007960 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005618 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011133 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014632 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018772 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.006115 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.008253 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008807 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010662 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005435 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013843 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016656 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.005342 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.005202 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.006462 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005207 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006351 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005909 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006745 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.007960 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.011133 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018772 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.008253 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005586 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007243 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.008977 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013477 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.006784 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008598 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.011920 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008211 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009686 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.005518 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.006506 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011270 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013264 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008026 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009557 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.005549 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006715 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009954 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.012069 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008291 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010236 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007243 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008977 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013477 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.006784 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008598 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011920 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005707 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005939 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009830 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010662 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.005435 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.016656 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011477 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.014548 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023588 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.010600 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.005967 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007068 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008503 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.005342 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.005202 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.006462 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014632 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006981 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008807 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005709 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.006115 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.013843 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.005046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3870 %
Double Excitation Contribution (+/-): 0.4055 % / 1.2075 %
||T1||/||T2|| : 7.8101
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 | | 0.384332 |
| 2 3 | 2 1 | 41 | | 0.559510 |
| 3 2 | 1 1 | 25 | | 0.384311 |
| 3 2 | 2 1 | 26 | | 0.559475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006616 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006617 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007074 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007163 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007164 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007075 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006562 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006414 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.009785 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015623 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.006551 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008769 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015042 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.005682 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.009405 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.007661 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.009377 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.005844 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010883 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.013122 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009434 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009729 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.013905 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.017608 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007998 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008339 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010509 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012615 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015640 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005592 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.005372 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.005968 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006855 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007918 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005476 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.006419 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007030 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008398 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.005114 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006398 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008769 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015043 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006366 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005526 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.008242 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.010151 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013429 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009435 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009730 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.017609 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.007998 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010510 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015641 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013428 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008163 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011582 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.012635 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.005710 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005342 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006521 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009729 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011717 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.007543 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.009080 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005698 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006843 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.009305 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.011390 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.008241 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.010150 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008164 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012636 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.005682 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.009405 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010870 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.012287 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.021858 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.009870 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013436 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.006377 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020479 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005371 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.005968 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006855 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007918 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005476 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006419 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007029 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008397 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005114 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006397 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006365 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005525 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010869 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012286 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.021857 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009869 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013435 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006377 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020478 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006563 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006522 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011717 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006415 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.009785 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015624 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.006551 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.007661 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.009378 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.005844 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010884 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.013123 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.007543 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.009080 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005699 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006843 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.009305 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.011391 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011582 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.013906 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005342 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008339 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.005710 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009730 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012616 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.005080
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 : -107.2928984273760591
Iter. 1: Coupled cluster CC3 energy : -107.3024580968091186
Iter. 2: Coupled cluster CC3 energy : -107.3018175111861865
Iter. 3: Coupled cluster CC3 energy : -107.3019413124187054
Iter. 4: Coupled cluster CC3 energy : -107.3020224603458104
Iter. 5: Coupled cluster CC3 energy : -107.3020340005662234
Iter. 6: Coupled cluster CC3 energy : -107.3020257981681027
Iter. 7: Coupled cluster CC3 energy : -107.3020263909129994
Iter. 8: Coupled cluster CC3 energy : -107.3020272295019879
Iter. 9: Coupled cluster CC3 energy : -107.3020269794078843
Iter. 10: Coupled cluster CC3 energy : -107.3020270719749760
Iter. 11: Coupled cluster CC3 energy : -107.3020270828083795
Iter. 12: Coupled cluster CC3 energy : -107.3020270528078157
Iter. 13: Coupled cluster CC3 energy : -107.3020270547098107
CC3 energy converged to within 0.10D-07 is -107.302027054710
Final 2-norm of the CC vector function: 1.33210143D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9809916788
Total RSTAR energy: -107.2928984274
Total CC3 energy: -107.3020270547
+--------------------------------------------+
! 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= 0.313729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2486023051 6.7648128401
2 0.2961959050 8.0599005732
3 0.3088107972 8.4031692503
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.053424749589908
@@ 1 2 -107.005831149678727
@@ 1 3 -106.993216257528644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5681 %
Double Excitation Contribution : 9.4319 %
||T1||/||T2|| : 3.0988
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 | | 0.843703 |
| 1 1 | 2 4 | 86 | | 0.332239 |
| 1 1 | 4 4 | 88 | | -0.192517 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.064531 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.074111 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067576 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.094073 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067576 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.094073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.190335
Printed all double excitations greater than 0.061423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6602 %
Double Excitation Contribution : 8.3398 %
||T1||/||T2|| : 3.3152
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 | | 0.565987 |
| 2 2 | 2 1 | 114 | | -0.332249 |
| 3 3 | 1 1 | 128 | | -0.565987 |
| 3 3 | 2 1 | 129 | | 0.332249 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065921 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.074563 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065921 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.074563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.191479
Printed all double excitations greater than 0.057757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0151 %
Double Excitation Contribution : 9.9849 %
||T1||/||T2|| : 3.0025
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 | | 0.602366 |
| 2 2 | 2 1 | 114 | | -0.277669 |
| 3 3 | 1 1 | 128 | | 0.602366 |
| 3 3 | 2 1 | 129 | | -0.277669 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067678 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076892 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.074041 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.067593 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.067593 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067678 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.076892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.189753
Printed all double excitations greater than 0.063198
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= 0.308811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248619 6.765276
2 0.296202 8.060054
3 0.308828 8.403634
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.993199174709275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5904 %
Double Excitation Contribution : 9.4096 %
||T1||/||T2|| : 3.1028
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 | | 0.843812 |
| 1 1 | 2 4 | 86 | | 0.332270 |
| 1 1 | 4 4 | 88 | | -0.192545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.064421 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.074043 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067426 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.093915 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067426 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.093915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.190358
Printed all double excitations greater than 0.061350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6738 %
Double Excitation Contribution : 8.3262 %
||T1||/||T2|| : 3.3182
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 | | 0.566035 |
| 2 2 | 2 1 | 114 | | -0.332270 |
| 3 3 | 1 1 | 128 | | -0.566035 |
| 3 3 | 2 1 | 129 | | 0.332270 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065825 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.074487 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065825 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.074487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.191493
Printed all double excitations greater than 0.057710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0389 %
Double Excitation Contribution : 9.9611 %
||T1||/||T2|| : 3.0065
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 | | 0.602445 |
| 2 2 | 2 1 | 114 | | -0.277706 |
| 3 3 | 1 1 | 128 | | 0.602445 |
| 3 3 | 2 1 | 129 | | -0.277706 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067563 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076798 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.073861 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.067488 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.067488 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067563 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.076798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.189778
Printed all double excitations greater than 0.063123
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= 0.296202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248664 6.766494
2 0.296215 8.060420
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.005812042744168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6464 %
Double Excitation Contribution : 9.3536 %
||T1||/||T2|| : 3.1131
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 | | 0.844085 |
| 1 1 | 2 4 | 86 | | 0.332369 |
| 1 1 | 4 4 | 88 | | -0.192596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.064145 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.073873 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067044 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.093516 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067044 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.093516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.190417
Printed all double excitations greater than 0.061167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7083 %
Double Excitation Contribution : 8.2917 %
||T1||/||T2|| : 3.3257
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 | | 0.566162 |
| 2 2 | 2 1 | 114 | | -0.332312 |
| 3 3 | 1 1 | 128 | | -0.566162 |
| 3 3 | 2 1 | 129 | | 0.332312 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065582 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.074294 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065582 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.074294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.191529
Printed all double excitations greater than 0.057591
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248838 6.771237
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248838 6.771240
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 -107.053188565510936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8455 %
Double Excitation Contribution : 9.1545 %
||T1||/||T2|| : 3.1502
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 | | 0.844866 |
| 1 1 | 2 4 | 86 | | 0.333111 |
| 1 1 | 4 4 | 88 | | -0.193064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.063156 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.073256 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065650 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.092064 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065650 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.092064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.190626
Printed all double excitations greater than 0.060513
--------------------------
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= 0.294322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2467428685 6.7142149950
2 0.2893522587 7.8736754846
3 0.2939811690 7.9996345389
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.055284186239362
@@ 1 2 -107.012674795969332
@@ 1 3 -107.008045885754797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3217 %
Double Excitation Contribution (+/-): 1.3202 % / 2.3581 %
||T1||/||T2|| : 5.1173
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 | | 0.859258 |
| 1 1 | 2 4 | 86 | | 0.348542 |
| 1 1 | 4 4 | 88 | | -0.219375 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042981 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.047556 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042981 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.047556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3180 %
Double Excitation Contribution (+/-): 1.1661 % / 1.5159 %
||T1||/||T2|| : 6.0237
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 | | 0.558483 |
| 2 2 | 2 1 | 114 | | -0.355133 |
| 3 3 | 1 1 | 128 | | 0.558483 |
| 3 3 | 2 1 | 129 | | -0.355133 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007678 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009963 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008986 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006928 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.015221 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.015923 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009111 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009973 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008736 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.009381 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.017058 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.018230 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.011478 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.012112 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.010724 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011861 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007076 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.007017 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.008046 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.010915 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.012772 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.007417 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009071 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010857 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007390 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007678 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009963 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008986 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006928 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015221 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.015923 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009111 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009973 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008736 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.009381 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.017058 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.018230 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.011478 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.012112 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010724 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011861 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007076 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007017 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008046 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.010915 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.012772 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007417 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009071 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010857 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007390 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011669 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028778 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012405 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015755 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007526 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022798 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014419 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010210 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013389 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.030945 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028051 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010535 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.029767 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025229 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.013914 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.010684 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011371 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012551 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014968 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017687 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028051 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010535 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023396 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.019592 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.012492 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.011146 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008070 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008225 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008559 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010150 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.029767 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025229 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.019592 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.012492 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012227 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.013914 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.010684 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.011146 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011371 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012551 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008070 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008225 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014968 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017687 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008559 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010150 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.011669 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.028778 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.012405 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015755 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007526 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022798 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014419 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010210 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013389 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007003 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007667 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007667 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007003 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007667 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.006551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1549 %
Double Excitation Contribution (+/-): 0.6945 % / 2.1506 %
||T1||/||T2|| : 5.8436
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 | | -0.573790 |
| 2 2 | 2 1 | 114 | | 0.347706 |
| 3 3 | 1 1 | 128 | | 0.573790 |
| 3 3 | 2 1 | 129 | | -0.347706 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.008158 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010407 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.007037 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.015370 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.016612 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.008612 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.010067 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.008886 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.009967 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.017153 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.019036 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010815 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.012266 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.010836 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.012352 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | -0.007109 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007126 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008377 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.011059 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.013243 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.007381 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009190 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011237 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007354 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.008158 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010407 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007037 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015370 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.016612 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.008612 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.010067 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008886 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.009967 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.017153 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019036 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010815 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.012266 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010836 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.012352 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007109 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007126 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008377 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.011059 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.013243 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007381 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009190 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011237 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007354 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012511 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.030345 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013034 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016376 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007839 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.023615 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014797 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010238 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013299 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.033733 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.010588 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.030501 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024477 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.033224 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.010225 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.015620 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011261 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.013684 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.015357 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.018468 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.010588 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.030501 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.024818 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011745 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.021016 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.011897 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.007371 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.009134 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008340 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010156 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.024477 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.033224 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.011745 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.021016 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.012453 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.010225 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015620 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.011897 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011261 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013684 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.007371 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.009134 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015357 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018468 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008340 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010156 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012511 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.030345 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.013034 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016376 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007839 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023615 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014797 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010238 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013299 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007216 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007890 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007791 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007216 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007791 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.006747
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= 0.293981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246739 6.714104
2 0.289349 7.873590
3 0.293978 7.999548
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.008049066996250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3217 %
Double Excitation Contribution (+/-): 1.3202 % / 2.3581 %
||T1||/||T2|| : 5.1173
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 | | 0.859258 |
| 1 1 | 2 4 | 86 | | 0.348542 |
| 1 1 | 4 4 | 88 | | -0.219375 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042981 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.047556 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042981 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.047556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3180 %
Double Excitation Contribution (+/-): 1.1661 % / 1.5159 %
||T1||/||T2|| : 6.0237
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 | | 0.558483 |
| 2 2 | 2 1 | 114 | | -0.355133 |
| 3 3 | 1 1 | 128 | | 0.558483 |
| 3 3 | 2 1 | 129 | | -0.355133 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007678 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009963 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008986 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006928 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.015221 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.015923 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009111 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009973 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008736 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.009381 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.017058 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.018230 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.011478 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.012112 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.010724 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011861 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007076 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.007017 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.008046 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.010915 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.012772 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.007417 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009071 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010857 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007390 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007678 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009963 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008986 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006928 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015221 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.015923 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009111 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009973 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008736 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.009381 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.017058 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.018230 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.011478 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.012112 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010724 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011861 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007076 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007017 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008046 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.010915 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.012772 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007417 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009071 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010857 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007390 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011669 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028778 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012405 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015755 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007526 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022798 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014419 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010210 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013389 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.030945 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028051 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010535 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.029767 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025229 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.013914 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.010684 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011371 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012551 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014968 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017687 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028051 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010535 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023396 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.019592 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.012492 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.011146 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008070 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008225 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008559 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010150 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.029767 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025229 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.019592 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.012492 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012227 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.013914 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.010684 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.011146 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011371 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012551 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008070 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008225 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014968 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017687 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008559 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010150 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.011669 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.028778 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.012405 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015755 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007526 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022798 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014419 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010210 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013389 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007003 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007667 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007667 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007003 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007667 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.006551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1549 %
Double Excitation Contribution (+/-): 0.6945 % / 2.1506 %
||T1||/||T2|| : 5.8436
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 | | -0.573790 |
| 2 2 | 2 1 | 114 | | 0.347706 |
| 3 3 | 1 1 | 128 | | 0.573790 |
| 3 3 | 2 1 | 129 | | -0.347706 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.008158 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010407 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.007037 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.015370 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.016612 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.008612 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.010067 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.008886 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.009967 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.017153 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.019036 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010815 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.012266 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.010836 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.012352 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | -0.007109 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007126 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008377 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.011059 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.013243 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.007381 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009190 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011237 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007354 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.008158 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010407 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007037 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015370 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.016612 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.008612 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.010067 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008886 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.009967 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.017153 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019036 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010815 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.012266 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010836 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.012352 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007109 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007126 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008377 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.011059 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.013243 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007381 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009190 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011237 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007354 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012511 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.030345 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013034 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016376 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007839 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.023615 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014797 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010238 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013299 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.033733 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.010588 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.030501 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024477 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.033224 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.010225 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.015620 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011261 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.013684 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.015357 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.018468 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.010588 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.030501 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.024818 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011745 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.021016 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.011897 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.007371 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.009134 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008340 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010156 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.024477 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.033224 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.011745 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.021016 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.012453 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.010225 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015620 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.011897 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011261 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013684 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.007371 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.009134 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015357 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018468 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008340 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010156 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012511 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.030345 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.013034 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016376 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007839 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023615 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014797 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010238 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013299 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007216 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007890 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007791 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007216 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007791 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.006747
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= 0.289349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246768 6.714903
2 0.289356 7.873773
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.012671211271183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3316 %
Double Excitation Contribution (+/-): 1.3161 % / 2.3523 %
||T1||/||T2|| : 5.1245
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 | | 0.859318 |
| 1 1 | 2 4 | 86 | | 0.348533 |
| 1 1 | 4 4 | 88 | | -0.219385 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042906 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.047478 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042906 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.047478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3229 %
Double Excitation Contribution (+/-): 1.1635 % / 1.5136 %
||T1||/||T2|| : 6.0294
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 | | 0.558510 |
| 2 2 | 2 1 | 114 | | -0.355131 |
| 3 3 | 1 1 | 128 | | 0.558510 |
| 3 3 | 2 1 | 129 | | -0.355131 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007673 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009960 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008968 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006918 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.015196 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.015897 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009099 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009960 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008724 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.009367 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.017041 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.018212 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.011468 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.012102 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.010717 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011853 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007072 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.007012 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.008041 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.010913 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.012768 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.007415 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009069 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010855 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007388 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007673 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009960 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008968 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006918 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015196 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.015897 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009099 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009960 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008724 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.009367 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.017041 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.018212 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.011468 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.012102 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010717 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011853 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007072 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007012 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008041 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.010913 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.012768 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007415 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009069 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010855 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007388 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011648 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028742 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012393 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015749 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007523 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022793 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014402 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010205 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013387 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.030881 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028001 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010515 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.029728 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025192 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.013897 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.010671 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011364 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012544 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014964 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017682 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028001 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010515 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023361 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.019572 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.012476 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.011134 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008066 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008220 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008558 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010147 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.029728 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025192 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.019572 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.012476 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012223 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.013897 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.010671 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.011134 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011364 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012544 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008066 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008220 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014964 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017682 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008558 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010147 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.011648 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.028742 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.012393 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015749 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007523 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022793 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014402 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010205 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013387 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007002 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007666 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007666 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007002 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007666 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.006545
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246888 6.718162
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246889 6.718200
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 -107.055137746494310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4161 %
Double Excitation Contribution (+/-): 1.2770 % / 2.3069 %
||T1||/||T2|| : 5.1868
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 | | 0.859592 |
| 1 1 | 2 4 | 86 | | 0.348826 |
| 1 1 | 4 4 | 88 | | -0.219726 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042201 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.046813 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042201 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.046813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037862
*******************************************************************************
--------------------------
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= 0.318869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2340969744 6.3701027133
2 0.3120689683 8.4918285960
3 0.3178746809 8.6498100729
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.067930080290239
@@ 2 2 -106.989958086424608
@@ 2 3 -106.984152373798182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6299 %
Double Excitation Contribution : 9.3701 %
||T1||/||T2|| : 3.1100
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 | | 0.843647 |
| 1 2 | 2 1 | 62 | | 0.335412 |
| 1 2 | 4 1 | 64 | | -0.204964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066733 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.091830 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073269 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.104180 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.068966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.190399
Printed all double excitations greater than 0.061221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2457 %
Double Excitation Contribution : 8.7543 %
||T1||/||T2|| : 3.2285
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 | | 0.791663 |
| 2 1 | 2 4 | 47 | | -0.478875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060916 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.086905 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059191 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.085532 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.064260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191045
Printed all double excitations greater than 0.059175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3938 %
Double Excitation Contribution : 8.6062 %
||T1||/||T2|| : 3.2588
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 | | -0.273148 |
| 1 2 | 2 1 | 62 | | 0.748233 |
| 1 2 | 3 1 | 63 | | -0.431554 |
| 1 2 | 4 1 | 64 | | -0.195036 |
| 1 2 | 6 1 | 66 | | 0.203010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.091504 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064379 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.078032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058673
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= 0.317875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234098 6.370118
2 0.312074 8.491953
3 0.317874 8.649786
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 -106.984153273258883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6299 %
Double Excitation Contribution : 9.3701 %
||T1||/||T2|| : 3.1100
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 | | 0.843645 |
| 1 2 | 2 1 | 62 | | 0.335415 |
| 1 2 | 4 1 | 64 | | -0.204965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066733 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.091830 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073269 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.104180 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.068966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.190399
Printed all double excitations greater than 0.061221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2493 %
Double Excitation Contribution : 8.7507 %
||T1||/||T2|| : 3.2292
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 | | 0.791697 |
| 2 1 | 2 4 | 47 | | -0.478857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060895 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.086881 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059171 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.085508 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.064247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191049
Printed all double excitations greater than 0.059163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3938 %
Double Excitation Contribution : 8.6062 %
||T1||/||T2|| : 3.2588
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 | | -0.273150 |
| 1 2 | 2 1 | 62 | | 0.748232 |
| 1 2 | 3 1 | 63 | | -0.431554 |
| 1 2 | 4 1 | 64 | | -0.195036 |
| 1 2 | 6 1 | 66 | | 0.203009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.091504 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064379 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.078032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058673
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= 0.312074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234113 6.370539
2 0.312083 8.492217
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.989943815305182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6570 %
Double Excitation Contribution : 9.3430 %
||T1||/||T2|| : 3.1150
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 | | 0.843776 |
| 1 2 | 2 1 | 62 | | 0.335463 |
| 1 2 | 4 1 | 64 | | -0.204983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066541 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.091632 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073105 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.104001 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.068959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2691 %
Double Excitation Contribution : 8.7309 %
||T1||/||T2|| : 3.2332
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 | | 0.791825 |
| 2 1 | 2 4 | 47 | | -0.478851 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060760 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.086737 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.085360 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.064189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059096
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234296 6.375528
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234296 6.375529
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 -107.067730684608563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9433 %
Double Excitation Contribution : 9.0567 %
||T1||/||T2|| : 3.1688
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 | | 0.845085 |
| 1 2 | 2 1 | 62 | | 0.336133 |
| 1 2 | 4 1 | 64 | | -0.205386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064441 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.089463 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071353 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.102115 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.068897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.190728
Printed all double excitations greater than 0.060189
*******************************************************************************
--------------------------
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= 0.314838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2326377380 6.3303948700
2 0.3103877140 8.4460793402
3 0.3144585829 8.5568533177
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.069389316726273
@@ 2 2 -106.991639340693467
@@ 2 3 -106.987568471799278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6218 %
Double Excitation Contribution (+/-): 0.9840 % / 2.3941 %
||T1||/||T2|| : 5.3481
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 | | 0.860641 |
| 1 2 | 2 1 | 62 | | 0.359898 |
| 1 2 | 4 1 | 64 | | -0.226456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042321 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.046780 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.052209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7960 %
Double Excitation Contribution (+/-): 0.9963 % / 2.2077 %
||T1||/||T2|| : 5.4965
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 | | 0.803430 |
| 2 1 | 2 4 | 47 | | -0.501131 |
| 2 1 | 3 4 | 48 | | -0.204925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.035800 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043172 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039294 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9434 %
Double Excitation Contribution (+/-): 0.8800 % / 2.1767 %
||T1||/||T2|| : 5.6317
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 | | -0.304479 |
| 1 2 | 2 1 | 62 | | 0.744478 |
| 1 2 | 3 1 | 63 | | -0.443515 |
| 1 2 | 4 1 | 64 | | -0.216471 |
| 1 2 | 6 1 | 66 | | 0.235036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.042858 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.038988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034966
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= 0.314459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232634 6.330280
2 0.310384 8.445971
3 0.314455 8.556747
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.987572365720411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6218 %
Double Excitation Contribution (+/-): 0.9840 % / 2.3941 %
||T1||/||T2|| : 5.3481
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 | | 0.860642 |
| 1 2 | 2 1 | 62 | | 0.359896 |
| 1 2 | 4 1 | 64 | | -0.226455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042321 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.046780 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.052209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7960 %
Double Excitation Contribution (+/-): 0.9963 % / 2.2077 %
||T1||/||T2|| : 5.4965
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 | | 0.803430 |
| 2 1 | 2 4 | 47 | | -0.501131 |
| 2 1 | 3 4 | 48 | | -0.204925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.035800 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043172 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039294 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9434 %
Double Excitation Contribution (+/-): 0.8800 % / 2.1767 %
||T1||/||T2|| : 5.6317
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 | | -0.304476 |
| 1 2 | 2 1 | 62 | | 0.744479 |
| 1 2 | 3 1 | 63 | | -0.443515 |
| 1 2 | 4 1 | 64 | | -0.216471 |
| 1 2 | 6 1 | 66 | | 0.235036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.042858 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.038988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034966
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= 0.310384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232656 6.330891
2 0.310400 8.446404
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.991627422141619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6291 %
Double Excitation Contribution (+/-): 0.9816 % / 2.3893 %
||T1||/||T2|| : 5.3540
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 | | 0.860680 |
| 1 2 | 2 1 | 62 | | 0.359905 |
| 1 2 | 4 1 | 64 | | -0.226445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042258 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.046717 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.052149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8023 %
Double Excitation Contribution (+/-): 0.9940 % / 2.2036 %
||T1||/||T2|| : 5.5021
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 | | 0.803476 |
| 2 1 | 2 4 | 47 | | -0.501136 |
| 2 1 | 3 4 | 48 | | -0.204909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043116 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039237 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035764
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232782 6.334314
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232783 6.334349
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.069243999961856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7504 %
Double Excitation Contribution (+/-): 0.9391 % / 2.3105 %
||T1||/||T2|| : 5.4565
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 | | 0.861017 |
| 1 2 | 2 1 | 62 | | 0.360484 |
| 1 2 | 4 1 | 64 | | -0.226938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.041047 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.045581 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.051129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036053
*******************************************************************************
--------------------------
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= 0.318869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2340969744 6.3701027133
2 0.3120689683 8.4918285960
3 0.3178746809 8.6498100729
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.067930080290225
@@ 3 2 -106.989958086424608
@@ 3 3 -106.984152373798167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6299 %
Double Excitation Contribution : 9.3701 %
||T1||/||T2|| : 3.1100
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 | | 0.843647 |
| 1 3 | 2 1 | 68 | | 0.335412 |
| 1 3 | 4 1 | 70 | | -0.204964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073269 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.104180 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.068966 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066733 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.091830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.190399
Printed all double excitations greater than 0.061221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2457 %
Double Excitation Contribution : 8.7543 %
||T1||/||T2|| : 3.2285
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 | | 0.791663 |
| 3 1 | 2 4 | 47 | | -0.478875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059191 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.085532 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060916 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.086905 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.064260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191045
Printed all double excitations greater than 0.059175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3938 %
Double Excitation Contribution : 8.6062 %
||T1||/||T2|| : 3.2588
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 | | -0.273148 |
| 1 3 | 2 1 | 68 | | 0.748233 |
| 1 3 | 3 1 | 69 | | -0.431554 |
| 1 3 | 4 1 | 70 | | -0.195036 |
| 1 3 | 6 1 | 72 | | 0.203010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.078032 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.091504 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058673
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= 0.317875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234098 6.370118
2 0.312074 8.491953
3 0.317874 8.649786
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 -106.984153273258855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6299 %
Double Excitation Contribution : 9.3701 %
||T1||/||T2|| : 3.1100
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 | | 0.843645 |
| 1 3 | 2 1 | 68 | | 0.335415 |
| 1 3 | 4 1 | 70 | | -0.204965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073269 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.104180 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.068966 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066733 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.091830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.190399
Printed all double excitations greater than 0.061221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2493 %
Double Excitation Contribution : 8.7507 %
||T1||/||T2|| : 3.2292
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 | | 0.791697 |
| 3 1 | 2 4 | 47 | | -0.478857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059171 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.085508 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060895 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.086881 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.064247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191049
Printed all double excitations greater than 0.059163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3938 %
Double Excitation Contribution : 8.6062 %
||T1||/||T2|| : 3.2588
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 | | -0.273150 |
| 1 3 | 2 1 | 68 | | 0.748232 |
| 1 3 | 3 1 | 69 | | -0.431554 |
| 1 3 | 4 1 | 70 | | -0.195036 |
| 1 3 | 6 1 | 72 | | 0.203009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.078032 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.091504 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058673
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= 0.312074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234113 6.370539
2 0.312083 8.492217
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.989943815305182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6570 %
Double Excitation Contribution : 9.3430 %
||T1||/||T2|| : 3.1150
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 | | 0.843776 |
| 1 3 | 2 1 | 68 | | 0.335463 |
| 1 3 | 4 1 | 70 | | -0.204983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073105 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.104001 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.068959 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066541 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.091632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2691 %
Double Excitation Contribution : 8.7309 %
||T1||/||T2|| : 3.2332
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 | | 0.791825 |
| 3 1 | 2 4 | 47 | | -0.478851 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.085360 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060760 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.086737 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.064189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059096
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234296 6.375528
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234296 6.375529
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 -107.067730684608549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9433 %
Double Excitation Contribution : 9.0567 %
||T1||/||T2|| : 3.1688
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 | | 0.845085 |
| 1 3 | 2 1 | 68 | | 0.336133 |
| 1 3 | 4 1 | 70 | | -0.205386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071353 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.102115 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.068897 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064441 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.089463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.190728
Printed all double excitations greater than 0.060189
*******************************************************************************
--------------------------
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= 0.314838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2326377380 6.3303948700
2 0.3103877140 8.4460793402
3 0.3144585829 8.5568533177
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.069389316726259
@@ 3 2 -106.991639340693467
@@ 3 3 -106.987568471799250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6218 %
Double Excitation Contribution (+/-): 0.9840 % / 2.3941 %
||T1||/||T2|| : 5.3481
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 | | 0.860641 |
| 1 3 | 2 1 | 68 | | 0.359898 |
| 1 3 | 4 1 | 70 | | -0.226456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.052209 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.046780 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7960 %
Double Excitation Contribution (+/-): 0.9963 % / 2.2077 %
||T1||/||T2|| : 5.4965
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 | | 0.803430 |
| 3 1 | 2 4 | 47 | | -0.501131 |
| 3 1 | 3 4 | 48 | | -0.204925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043295 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.035800 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043172 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.039294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9434 %
Double Excitation Contribution (+/-): 0.8800 % / 2.1767 %
||T1||/||T2|| : 5.6317
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 | | -0.304479 |
| 1 3 | 2 1 | 68 | | 0.744478 |
| 1 3 | 3 1 | 69 | | -0.443515 |
| 1 3 | 4 1 | 70 | | -0.216471 |
| 1 3 | 6 1 | 72 | | 0.235036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.038988 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.042858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034966
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= 0.314459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232634 6.330280
2 0.310384 8.445971
3 0.314455 8.556747
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.987572365720396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6218 %
Double Excitation Contribution (+/-): 0.9840 % / 2.3941 %
||T1||/||T2|| : 5.3481
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 | | 0.860642 |
| 1 3 | 2 1 | 68 | | 0.359896 |
| 1 3 | 4 1 | 70 | | -0.226455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.052209 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.046780 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7960 %
Double Excitation Contribution (+/-): 0.9963 % / 2.2077 %
||T1||/||T2|| : 5.4965
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 | | 0.803430 |
| 3 1 | 2 4 | 47 | | -0.501131 |
| 3 1 | 3 4 | 48 | | -0.204925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043295 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.035800 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043172 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.039294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9434 %
Double Excitation Contribution (+/-): 0.8800 % / 2.1767 %
||T1||/||T2|| : 5.6317
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 | | -0.304476 |
| 1 3 | 2 1 | 68 | | 0.744479 |
| 1 3 | 3 1 | 69 | | -0.443515 |
| 1 3 | 4 1 | 70 | | -0.216471 |
| 1 3 | 6 1 | 72 | | 0.235036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.038988 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.042858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034966
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= 0.310384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232656 6.330891
2 0.310400 8.446404
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.991627422141633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6291 %
Double Excitation Contribution (+/-): 0.9816 % / 2.3893 %
||T1||/||T2|| : 5.3540
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 | | 0.860680 |
| 1 3 | 2 1 | 68 | | 0.359905 |
| 1 3 | 4 1 | 70 | | -0.226445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.052149 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.046717 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8023 %
Double Excitation Contribution (+/-): 0.9940 % / 2.2036 %
||T1||/||T2|| : 5.5021
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 | | 0.803476 |
| 3 1 | 2 4 | 47 | | -0.501136 |
| 3 1 | 3 4 | 48 | | -0.204909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043238 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043116 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.039237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035764
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232782 6.334314
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232783 6.334349
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.069243999961841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7504 %
Double Excitation Contribution (+/-): 0.9391 % / 2.3105 %
||T1||/||T2|| : 5.4565
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 | | 0.861017 |
| 1 3 | 2 1 | 68 | | 0.360484 |
| 1 3 | 4 1 | 70 | | -0.226938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.051129 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.045581 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.041047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036053
*******************************************************************************
--------------------------
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= 0.379229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2961146880 8.0576905462
2 0.2974921811 8.0951740390
3 0.3774478956 10.2708797058
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.005912366678672
@@ 4 2 -107.004534873621964
@@ 4 3 -106.924579159132335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0369 %
Double Excitation Contribution : 8.9631 %
||T1||/||T2|| : 3.1870
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 | | 0.564013 |
| 2 3 | 2 1 | 41 | | -0.331203 |
| 3 2 | 1 1 | 25 | | 0.564013 |
| 3 2 | 2 1 | 26 | | -0.331203 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068619 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061541 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061541 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.190826
Printed all double excitations greater than 0.059877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2345 %
Double Excitation Contribution : 8.7655 %
||T1||/||T2|| : 3.2262
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 | | -0.566237 |
| 2 3 | 2 1 | 41 | | 0.329666 |
| 3 2 | 1 1 | 25 | | 0.566238 |
| 3 2 | 2 1 | 26 | | -0.329666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068278 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061755 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.061755 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.068278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191033
Printed all double excitations greater than 0.059213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0713 %
Double Excitation Contribution : 8.9287 %
||T1||/||T2|| : 3.1937
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 | | 0.356056 |
| 2 3 | 2 1 | 41 | | 0.548998 |
| 3 2 | 1 1 | 25 | | 0.356149 |
| 3 2 | 2 1 | 26 | | 0.549144 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.065037 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.065054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.190863
Printed all double excitations greater than 0.059762
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= 0.377448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296119 8.057820
2 0.297498 8.095324
3 0.377454 10.271055
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.924572728976258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0426 %
Double Excitation Contribution : 8.9574 %
||T1||/||T2|| : 3.1881
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 | | 0.564034 |
| 2 3 | 2 1 | 41 | | -0.331215 |
| 3 2 | 1 1 | 25 | | 0.564034 |
| 3 2 | 2 1 | 26 | | -0.331215 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068591 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061513 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061513 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.190833
Printed all double excitations greater than 0.059858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2407 %
Double Excitation Contribution : 8.7593 %
||T1||/||T2|| : 3.2274
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 | | -0.566276 |
| 2 3 | 2 1 | 41 | | 0.329648 |
| 3 2 | 1 1 | 25 | | 0.566275 |
| 3 2 | 2 1 | 26 | | -0.329648 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068251 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061726 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.061726 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.068251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191040
Printed all double excitations greater than 0.059192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0775 %
Double Excitation Contribution : 8.9225 %
||T1||/||T2|| : 3.1949
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 | | 0.356074 |
| 2 3 | 2 1 | 41 | | 0.549014 |
| 3 2 | 1 1 | 25 | | 0.356167 |
| 3 2 | 2 1 | 26 | | 0.549159 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.065013 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.065030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.190869
Printed all double excitations greater than 0.059741
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= 0.297498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296216 8.060455
2 0.297580 8.097569
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.004446878094299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2939 %
Double Excitation Contribution : 8.7061 %
||T1||/||T2|| : 3.2382
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 | | 0.564923 |
| 2 3 | 2 1 | 41 | | -0.331518 |
| 3 2 | 1 1 | 25 | | 0.564923 |
| 3 2 | 2 1 | 26 | | -0.331518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.067387 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.060165 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.060164 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.067387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191096
Printed all double excitations greater than 0.059012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4989 %
Double Excitation Contribution : 8.5011 %
||T1||/||T2|| : 3.2807
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 | | -0.567163 |
| 2 3 | 2 1 | 41 | | 0.329931 |
| 3 2 | 1 1 | 25 | | 0.567163 |
| 3 2 | 2 1 | 26 | | -0.329931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.067021 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.060356 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.060356 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.067021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058313
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296216 8.060452
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 -107.005810879136234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2975 %
Double Excitation Contribution : 8.7025 %
||T1||/||T2|| : 3.2390
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 | | 0.564927 |
| 2 3 | 2 1 | 41 | | -0.331526 |
| 3 2 | 1 1 | 25 | | 0.564927 |
| 3 2 | 2 1 | 26 | | -0.331526 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.067365 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.060144 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.060144 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.067365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191099
Printed all double excitations greater than 0.059000
*******************************************************************************
--------------------------
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= 0.378179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2939341183 7.9983542247
2 0.2972733770 8.0892200783
3 0.3766956327 10.2504095916
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.008092936439297
@@ 4 2 -107.004753677661554
@@ 4 3 -106.925331422010387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0536 %
Double Excitation Contribution (+/-): 0.7209 % / 2.2254 %
||T1||/||T2|| : 5.7394
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 | | 0.573638 |
| 2 3 | 2 1 | 41 | | -0.347385 |
| 3 2 | 1 1 | 25 | | 0.573638 |
| 3 2 | 2 1 | 26 | | -0.347385 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034471 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.197032
Printed all double excitations greater than 0.034330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9342 %
Double Excitation Contribution (+/-): 0.7558 % / 2.3101 %
||T1||/||T2|| : 5.6230
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 | | -0.583197 |
| 2 3 | 2 1 | 41 | | 0.339885 |
| 3 2 | 1 1 | 25 | | 0.583197 |
| 3 2 | 2 1 | 26 | | -0.339885 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035485 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.035485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7251 %
Double Excitation Contribution (+/-): 0.9494 % / 2.3255 %
||T1||/||T2|| : 5.4347
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 | | 0.377893 |
| 2 3 | 2 1 | 41 | | 0.556552 |
| 3 2 | 1 1 | 25 | | 0.377872 |
| 3 2 | 2 1 | 26 | | 0.556520 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007568 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007659 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007659 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007569 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012746 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016281 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024061 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010148 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010685 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016560 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010154 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.014750 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.016436 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008215 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009177 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.016905 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.019143 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017287 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019418 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.024892 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.028832 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013350 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011110 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013513 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014487 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017584 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008175 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011022 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011350 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.007335 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008122 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011148 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012150 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007723 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008640 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007976 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009401 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010686 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016561 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007879 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.009317 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.011362 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.029390 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017288 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019419 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.028834 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013351 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013514 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017585 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011873 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.029388 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015465 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.021091 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.021764 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.011461 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.008789 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007321 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008455 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011150 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013272 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.010372 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.011953 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007450 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008699 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.010516 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.012699 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.009316 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.011361 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011874 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015465 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.021766 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.008789 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010155 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.017996 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021716 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.032675 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015099 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016416 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007411 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022543 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011022 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011349 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007335 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008122 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011147 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012149 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007723 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008640 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007976 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009401 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007878 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.017995 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021714 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.032673 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015098 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016415 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007411 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022541 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008455 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013273 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012746 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016282 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024063 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.010148 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.014751 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.016437 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008215 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009177 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.016906 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.019144 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.010373 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.011953 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007451 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008700 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.010517 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.012700 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.021092 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.024894 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007322 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011110 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011461 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011150 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014488 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.007239
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= 0.376696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293919 7.997950
2 0.297258 8.088814
3 0.376680 10.249975
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.925347395999381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0536 %
Double Excitation Contribution (+/-): 0.7209 % / 2.2254 %
||T1||/||T2|| : 5.7393
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 | | 0.573646 |
| 2 3 | 2 1 | 41 | | -0.347373 |
| 3 2 | 1 1 | 25 | | 0.573646 |
| 3 2 | 2 1 | 26 | | -0.347373 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034471 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.197032
Printed all double excitations greater than 0.034330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9342 %
Double Excitation Contribution (+/-): 0.7558 % / 2.3101 %
||T1||/||T2|| : 5.6230
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 | | -0.583197 |
| 2 3 | 2 1 | 41 | | 0.339885 |
| 3 2 | 1 1 | 25 | | 0.583197 |
| 3 2 | 2 1 | 26 | | -0.339885 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035485 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.035485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7251 %
Double Excitation Contribution (+/-): 0.9493 % / 2.3255 %
||T1||/||T2|| : 5.4347
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 | | 0.377878 |
| 2 3 | 2 1 | 41 | | 0.556560 |
| 3 2 | 1 1 | 25 | | 0.377858 |
| 3 2 | 2 1 | 26 | | 0.556528 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007568 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007659 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007659 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007569 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012745 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016281 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024060 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010147 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010685 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016560 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010154 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.014750 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.016437 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008215 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009177 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.016905 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.019143 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017287 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019418 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.024893 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.028833 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013351 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011110 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013513 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014487 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017584 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008175 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011022 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011349 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.007335 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008122 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011148 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012149 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007723 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008640 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007976 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009401 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010685 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016560 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007879 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.009317 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.011362 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.029389 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017288 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019419 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.028835 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013351 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013514 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017585 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011873 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.029388 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015464 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.021090 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.021764 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.011460 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.008788 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007321 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008454 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011149 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013271 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.010372 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.011953 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007450 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008700 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.010516 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.012699 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.009316 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.011362 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011873 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015465 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.021765 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.008789 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010155 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.017996 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021716 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.032675 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015099 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016416 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007411 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022543 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011021 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011349 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007335 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008121 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011147 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012149 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007722 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008640 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007975 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009400 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007878 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.017995 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021715 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.032673 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015098 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016415 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007411 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022542 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008455 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013272 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012746 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016282 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024062 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.010148 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.014751 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.016438 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008215 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009178 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.016906 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.019144 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.010373 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.011953 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007451 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008700 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.010517 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.012700 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.021092 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.024894 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007322 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011111 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011461 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011150 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014488 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.007239
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= 0.297258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293985 7.999745
2 0.297359 8.091556
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= 0.297359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293986 7.999770
2 0.297360 8.091581
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 -107.004666904651287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1515 %
Double Excitation Contribution (+/-): 0.6955 % / 2.1530 %
||T1||/||T2|| : 5.8401
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 | | 0.573934 |
| 2 3 | 2 1 | 41 | | -0.347500 |
| 3 2 | 1 1 | 25 | | 0.573934 |
| 3 2 | 2 1 | 26 | | -0.347500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.033809 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.197131
Printed all double excitations greater than 0.033755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0342 %
Double Excitation Contribution (+/-): 0.7286 % / 2.2372 %
||T1||/||T2|| : 5.7199
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 | | -0.583576 |
| 2 3 | 2 1 | 41 | | 0.339927 |
| 3 2 | 1 1 | 25 | | 0.583576 |
| 3 2 | 2 1 | 26 | | -0.339927 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034815 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.034815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.034443
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293983 7.999684
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 -107.008044051027326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1548 %
Double Excitation Contribution (+/-): 0.6945 % / 2.1506 %
||T1||/||T2|| : 5.8436
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 | | 0.573951 |
| 2 3 | 2 1 | 41 | | -0.347497 |
| 3 2 | 1 1 | 25 | | 0.573951 |
| 3 2 | 2 1 | 26 | | -0.347497 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.033778 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033735
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9809916788
Total MP2 energy: -107.2936209625
Total CC2 energy: -107.2981783428
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2128778 | 5.79270 | 46721.266 | 91.82 |
| ^1A1 | 2 | 0.2654035 | 7.22200 | 58249.328 | 92.24 |
| ^1A1 | 3 | 0.2707644 | 7.36787 | 59425.915 | 91.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2118264 | 5.76409 | 46490.513 | 96.75 |
| ^3A1 | 2 | 0.2608084 | 7.09696 | 57240.828 | 97.33 |
| ^3A1 | 3 | 0.2642293 | 7.19004 | 57991.622 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2010240 | 5.47014 | 44119.666 | 91.66 |
| ^1B1 | 2 | 0.2782556 | 7.57172 | 61070.039 | 91.99 |
| ^1B1 | 3 | 0.2845499 | 7.74300 | 62451.480 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2005965 | 5.45851 | 44025.835 | 96.95 |
| ^3B1 | 2 | 0.2772980 | 7.54566 | 60859.877 | 96.93 |
| ^3B1 | 3 | 0.2820120 | 7.67394 | 61894.478 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2010240 | 5.47014 | 44119.666 | 91.66 |
| ^1B2 | 2 | 0.2782556 | 7.57172 | 61070.039 | 91.99 |
| ^1B2 | 3 | 0.2845499 | 7.74300 | 62451.480 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2005965 | 5.45851 | 44025.835 | 96.95 |
| ^3B2 | 2 | 0.2772980 | 7.54566 | 60859.877 | 96.93 |
| ^3B2 | 3 | 0.2820120 | 7.67394 | 61894.478 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2654031 | 7.22199 | 58249.250 | 91.81 |
| ^1A2 | 2 | 0.2666879 | 7.25695 | 58531.232 | 92.09 |
| ^1A2 | 3 | 0.3411229 | 9.28243 | 74867.820 | 91.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2642317 | 7.19011 | 57992.150 | 97.18 |
| ^3A2 | 2 | 0.2664018 | 7.24916 | 58468.444 | 97.05 |
| ^3A2 | 3 | 0.3405674 | 9.26731 | 74745.904 | 96.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0853005875
2 ^1A1 -107.0327748723
3 ^1A1 -107.0274139467
1 ^3A1 -107.0863519795
2 ^3A1 -107.0373699359
3 ^3A1 -107.0339490664
1 ^1B1 -107.0971543511
2 ^1B1 -107.0199227701
3 ^1B1 -107.0136284581
1 ^3B1 -107.0975818791
2 ^3B1 -107.0208803379
3 ^3B1 -107.0161663492
1 ^1B2 -107.0971543511
2 ^1B2 -107.0199227701
3 ^1B2 -107.0136284581
1 ^3B2 -107.0975818791
2 ^3B2 -107.0208803379
3 ^3B2 -107.0161663492
1 ^1A2 -107.0327752302
2 ^1A2 -107.0314904232
3 ^1A2 -106.9570554532
1 ^3A2 -107.0339466616
2 ^3A2 -107.0317765060
3 ^3A2 -106.9576109412
Total SCF energy: -106.9809916788
Total RSTAR energy: -107.2981783428
Total CCSD energy: -107.2928984274
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2535309 | 6.89893 | 55643.605 | 95.28 |
| ^1A1 | 2 | 0.2974554 | 8.09417 | 65283.917 | 95.21 |
| ^1A1 | 3 | 0.3137292 | 8.53701 | 68855.603 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2506948 | 6.82175 | 55021.157 | 98.35 |
| ^3A1 | 2 | 0.2887975 | 7.85858 | 63383.727 | 98.57 |
| ^3A1 | 3 | 0.2943220 | 8.00891 | 64596.220 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2372512 | 6.45593 | 52070.620 | 95.08 |
| ^1B1 | 2 | 0.3148811 | 8.56835 | 69108.421 | 95.31 |
| ^1B1 | 3 | 0.3188686 | 8.67686 | 69983.566 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2348494 | 6.39058 | 51543.491 | 98.37 |
| ^3B1 | 2 | 0.3124564 | 8.50237 | 68576.256 | 98.43 |
| ^3B1 | 3 | 0.3148381 | 8.56718 | 69098.966 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2372512 | 6.45593 | 52070.620 | 95.08 |
| ^1B2 | 2 | 0.3148811 | 8.56835 | 69108.421 | 95.31 |
| ^1B2 | 3 | 0.3188686 | 8.67686 | 69983.566 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2348494 | 6.39058 | 51543.491 | 98.37 |
| ^3B2 | 2 | 0.3124564 | 8.50237 | 68576.256 | 98.43 |
| ^3B2 | 3 | 0.3148381 | 8.56718 | 69098.966 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2974547 | 8.09415 | 65283.762 | 95.03 |
| ^1A2 | 2 | 0.2987240 | 8.12869 | 65562.340 | 95.27 |
| ^1A2 | 3 | 0.3792294 | 10.31936 | 83231.236 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2943196 | 8.00884 | 64595.676 | 98.48 |
| ^3A2 | 2 | 0.2982856 | 8.11676 | 65466.122 | 98.41 |
| ^3A2 | 3 | 0.3781788 | 10.29077 | 83000.645 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0393675065
2 ^1A1 -106.9954430106
3 ^1A1 -106.9791692154
1 ^3A1 -107.0422035867
2 ^3A1 -107.0041009142
3 ^3A1 -106.9985763893
1 ^1B1 -107.0556472227
2 ^1B1 -106.9780172896
3 ^1B1 -106.9740298362
1 ^3B1 -107.0580489989
2 ^3B1 -106.9804420116
3 ^3B1 -106.9780603696
1 ^1B2 -107.0556472227
2 ^1B2 -106.9780172896
3 ^1B2 -106.9740298362
1 ^3B2 -107.0580489989
2 ^3B2 -106.9804420116
3 ^3B2 -106.9780603696
1 ^1A2 -106.9954437188
2 ^1A2 -106.9941744244
3 ^1A2 -106.9136690101
1 ^3A2 -106.9985788695
2 ^3A2 -106.9946128260
3 ^3A2 -106.9147196585
Total SCF energy: -106.9809916788
Total RSTAR energy: -107.2928984274
Total CC3 energy: -107.3020270547
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2488385 | 6.77124 | 54613.735 | 90.85 |
| ^1A1 | 2 | 0.2962150 | 8.06042 | 65011.680 | 91.71 |
| ^1A1 | 3 | 0.3088279 | 8.40363 | 67779.884 | 90.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2468893 | 6.71820 | 54185.939 | 96.42 |
| ^3A1 | 2 | 0.2893558 | 7.87377 | 63506.266 | 97.32 |
| ^3A1 | 3 | 0.2939780 | 7.99955 | 64520.710 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2342964 | 6.37553 | 51422.109 | 90.94 |
| ^1B1 | 2 | 0.3120832 | 8.49222 | 68494.353 | 91.27 |
| ^1B1 | 3 | 0.3178738 | 8.64979 | 69765.230 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2327831 | 6.33435 | 51089.975 | 96.75 |
| ^3B1 | 2 | 0.3103996 | 8.44640 | 68124.844 | 96.80 |
| ^3B1 | 3 | 0.3144547 | 8.55675 | 69014.826 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2342964 | 6.37553 | 51422.109 | 90.94 |
| ^1B2 | 2 | 0.3120832 | 8.49222 | 68494.353 | 91.27 |
| ^1B2 | 3 | 0.3178738 | 8.64979 | 69765.230 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2327831 | 6.33435 | 51089.975 | 96.75 |
| ^3B2 | 2 | 0.3103996 | 8.44640 | 68124.844 | 96.80 |
| ^3B2 | 3 | 0.3144547 | 8.55675 | 69014.826 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2962162 | 8.06045 | 65011.935 | 91.30 |
| ^1A2 | 2 | 0.2975802 | 8.09757 | 65311.299 | 91.50 |
| ^1A2 | 3 | 0.3774543 | 10.27105 | 82841.648 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2939830 | 7.99968 | 64521.811 | 97.15 |
| ^3A2 | 2 | 0.2973602 | 8.09158 | 65263.009 | 97.03 |
| ^3A2 | 3 | 0.3766797 | 10.24997 | 82671.628 | 96.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0531885655
2 ^1A1 -107.0058120427
3 ^1A1 -106.9931991747
1 ^3A1 -107.0551377465
2 ^3A1 -107.0126712113
3 ^3A1 -107.0080490670
1 ^1B1 -107.0677306846
2 ^1B1 -106.9899438153
3 ^1B1 -106.9841532733
1 ^3B1 -107.0692440000
2 ^3B1 -106.9916274221
3 ^3B1 -106.9875723657
1 ^1B2 -107.0677306846
2 ^1B2 -106.9899438153
3 ^1B2 -106.9841532733
1 ^3B2 -107.0692440000
2 ^3B2 -106.9916274221
3 ^3B2 -106.9875723657
1 ^1A2 -107.0058108791
2 ^1A2 -107.0044468781
3 ^1A2 -106.9245727290
1 ^3A2 -107.0080440510
2 ^3A2 -107.0046669047
3 ^3A2 -106.9253473960
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15801.187 1630.394
Date and time (Linux) : Wed Oct 9 17:18:40 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 23 minutes 23 seconds
Total wall time used in DALTON: 27 minutes 11 seconds
Date and time (Linux) : Wed Oct 9 17:18:40 2019
Host name : nazare020.cluster
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