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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 16:47:34 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.700
*******************************************************************
*********** 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 0.45848472 Isotope 1
3 : 0.00000000 0.00000000 -1.24151528 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2415152826
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.146610 0.000000 1.000000 0.000000
IC 4.146610 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 121877.64 MHz ( 4.065401 cm-1)
@ Nuclear repulsion energy : 15.882352941176 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 0.40181661 1.02131588 3.40674308
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.05 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384308 -2.803808 -1.427594 -0.588694 -0.179692
-0.105105
Huckel EWMO eigenvalues for symmetry : 2
-0.743868 -0.116132
Huckel EWMO eigenvalues for symmetry : 3
-0.743868 -0.116132
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:47:34 2019
Host name : nazare062.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 0.32 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.148492042 2.52D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.948925
@ MULPOP Li 0.75; F -0.75;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.397873590 6.97D-01 -2.49D-01 4 1 1 0
Virial theorem: -V/T = 1.980904
@ MULPOP Li 0.26; F -0.26;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.428993720 2.94D-01 -3.11D-02 4 1 1 0
Virial theorem: -V/T = 1.971350
@ MULPOP Li 0.25; F -0.25;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.436747311 8.97D-02 -7.75D-03 4 1 1 0
Virial theorem: -V/T = 1.976138
@ MULPOP Li 0.19; F -0.19;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.438427558 2.85D-02 -1.68D-03 4 1 1 0
Virial theorem: -V/T = 1.975754
@ MULPOP Li 0.19; F -0.19;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.438678575 6.34D-03 -2.51D-04 4 1 1 0
Virial theorem: -V/T = 1.975856
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 7 -106.438689213 1.20D-03 -1.06D-05 4 1 1 0
Virial theorem: -V/T = 1.975871
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 8 -106.438689472 2.63D-04 -2.59D-07 4 1 1 0
Virial theorem: -V/T = 1.975873
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 9 -106.438689484 4.09D-05 -1.19D-08 4 1 1 0
Virial theorem: -V/T = 1.975872
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 10 -106.438689484 6.00D-06 -2.77D-10 4 1 1 0
Virial theorem: -V/T = 1.975872
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 11 -106.438689484 1.03D-06 -4.65D-12 4 1 1 0
Virial theorem: -V/T = 1.975872
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 12 -106.438689484 2.81D-07 -1.42D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.438689484394 2.81D-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 -26.14515621 -2.54078442 -1.37044155 -0.47325754 0.01824685
0.05752664 0.12499066 0.19704650 0.24204654 0.29115156
0.40237696 0.58446442 0.74984683 0.76047464 0.77042734
0.98710546 1.11717724 1.41647145 1.63209125 2.45885017
2.58686180 3.18599364 3.95974387 5.39497815
2 B1 -0.60768632 0.04320327 0.16251612 0.26539665 0.46126978
0.75356366 0.78441733 0.86397839 1.13578401 1.59913411
2.94280188 4.54258405 7.39780044 7.45152076 9.23781773
9.59311509
3 B2 -0.60768632 0.04320327 0.16251612 0.26539665 0.46126978
0.75356366 0.78441733 0.86397839 1.13578401 1.59913411
2.94280188 4.54258405 7.39780044 7.45152076 9.23781773
9.59311509
4 A2 0.24204654 0.76047464 0.77042734 2.58686180 7.39558883
9.12263205
E(LUMO) : 0.01824685 au (symmetry 1)
- E(HOMO) : -0.47325754 au (symmetry 1)
------------------------------------------
gap : 0.49150439 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.594 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.438689484394
@ Nuclear repulsion: 15.882352941176
@ Electronic energy: -122.321042425570
@ Final gradient norm: 0.000000281147
Date and time (Linux) : Wed Oct 9 16:47:34 2019
Host name : nazare062.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 -0.0004 -0.9806 -0.1841 -0.0048 0.0426 -0.0336 -0.0816
2 Li :s -0.0024 -0.4156 1.0882 -1.7870 -0.1824 0.0009 -1.1500
3 Li :s -0.0042 0.1594 -0.3664 0.7185 0.3871 -0.1049 -0.0361
4 Li :s 0.0008 0.2102 -0.5525 0.9046 -1.3828 1.1020 2.8636
5 Li :pz -0.0053 -0.1351 0.6464 -2.0239 -0.1744 0.6806 1.1588
6 Li :pz 0.0031 0.0767 -0.3353 1.1202 0.0799 -1.0515 0.3959
7 Li :pz 0.0019 0.0501 -0.2483 0.7692 0.6136 0.9560 -1.0306
8 Li :dxx 0.0005 0.0114 -0.0321 0.0540 -0.0037 -0.0223 -0.0401
9 Li :dyy 0.0005 0.0114 -0.0321 0.0540 -0.0037 -0.0223 -0.0401
10 Li :dzz 0.0002 -0.0087 0.0080 -0.0689 -0.0103 0.0263 -0.0086
11 Li :dxx 0.0007 0.0095 -0.0280 0.0365 0.1137 -0.0869 -0.4008
12 Li :dyy 0.0007 0.0095 -0.0280 0.0365 0.1137 -0.0869 -0.4008
13 Li :dzz 0.0006 0.0117 -0.0318 0.0887 0.1157 -0.1829 -0.5147
14 Li :fxxz -0.0001 0.0016 -0.0102 0.0290 0.0069 0.0215 -0.0374
15 Li :fyyz -0.0001 0.0016 -0.0102 0.0290 0.0069 0.0215 -0.0374
16 Li :fzzz -0.0001 -0.0029 -0.0022 0.0088 0.0125 0.0221 -0.0596
17 F :s -0.9941 0.0034 0.0026 -0.0204 -0.0018 0.0039 0.0081
18 F :s 0.0185 -0.2719 0.9611 -0.1536 0.0166 -0.0326 0.0306
19 F :s -0.0079 0.0036 0.0085 -0.0275 -0.0079 0.0107 0.0134
20 F :s 0.0034 0.1183 -0.1603 0.5737 0.1439 -0.2613 -0.4299
21 F :pz 0.0006 0.1751 0.0573 0.9956 0.0598 -0.0654 0.0334
22 F :pz -0.0001 -0.0323 -0.0313 -0.0041 -0.0040 -0.0037 0.0275
23 F :pz -0.0009 -0.0358 -0.0109 0.0163 -0.0491 0.0595 0.2811
27 F :dxx -0.0031 0.0029 0.0119 -0.0233 -0.0092 0.0119 0.0149
28 F :dyy -0.0031 0.0029 0.0119 -0.0233 -0.0092 0.0119 0.0149
29 F :dzz -0.0030 -0.0116 0.0201 -0.0379 0.0001 0.0014 -0.0008
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0885 0.0000 0.0833 -0.2016 -0.2283 0.0264 0.0000
2 Li :s 0.7223 0.0000 0.7089 0.1025 -1.0229 0.3901 0.0000
3 Li :s 0.4973 -0.0000 -1.4910 1.8281 0.6904 -2.6539 -0.0000
4 Li :s -1.4676 -0.0000 -1.2163 1.8951 1.2912 -0.4394 -0.0000
5 Li :pz -0.7496 -0.0000 -2.3783 0.6301 1.3633 -0.4665 -0.0000
6 Li :pz 1.9696 0.0000 2.5843 0.7153 -2.2842 0.4661 0.0000
7 Li :pz -0.4632 0.0000 0.3897 -0.5891 -0.0516 0.1037 0.0000
8 Li :dxx -0.1071 -0.1338 0.2407 -0.0149 0.4159 0.3598 -0.7212
9 Li :dyy -0.1071 0.1338 0.2407 -0.0149 0.4159 0.3598 0.7212
10 Li :dzz -0.0281 0.0000 -0.1103 0.0677 -0.0358 0.4014 0.0000
11 Li :dxx 0.4083 0.5893 0.0646 -0.8566 -0.4806 0.1810 0.4424
12 Li :dyy 0.4083 -0.5893 0.0646 -0.8566 -0.4806 0.1810 -0.4424
13 Li :dzz -0.1931 0.0000 1.0307 -0.9225 0.0105 0.5373 0.0000
14 Li :fxxz -0.0943 -0.0163 -0.0186 -0.1237 0.3129 -0.4475 -0.0463
15 Li :fyyz -0.0943 0.0163 -0.0186 -0.1237 0.3129 -0.4475 0.0463
16 Li :fzzz -0.1017 0.0000 -0.0470 -0.1984 0.3142 0.3912 0.0000
17 F :s -0.0093 0.0000 -0.0226 0.0195 -0.0037 -0.0153 -0.0000
18 F :s -0.1388 -0.0000 -0.1880 0.0852 -0.2698 0.0011 -0.0000
19 F :s -0.0755 -0.0000 0.0570 0.0374 0.1999 -0.0883 -0.0000
20 F :s 0.4066 0.0000 0.3410 -0.9444 -1.4168 0.3068 0.0000
21 F :pz -0.0384 0.0000 -0.2234 -0.0504 0.1033 -0.0698 0.0000
22 F :pz 0.0490 -0.0000 0.0118 0.0255 -0.0908 0.0509 -0.0000
23 F :pz 0.0263 -0.0000 -0.4424 0.5962 -0.2072 -1.2668 -0.0000
24 F :dxx -0.0057 -0.0005 0.0078 0.0015 0.0196 -0.0064 -0.0064
25 F :dyy -0.0057 0.0005 0.0078 0.0015 0.0196 -0.0064 0.0064
26 F :dzz -0.0079 0.0000 0.0030 0.0037 0.0156 -0.0070 0.0000
27 F :dxx -0.0567 0.0105 0.0303 0.0454 0.1621 -0.0839 -0.0033
28 F :dyy -0.0567 -0.0105 0.0303 0.0454 0.1621 -0.0839 0.0033
29 F :dzz -0.0580 -0.0000 0.0772 -0.0055 0.1330 -0.0418 -0.0000
32 F :fzzz -0.0039 0.0000 -0.0060 0.0005 0.0116 -0.0029 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.7311 -0.2217 -0.2612 -1.2643 -2.8942 1.2488 -0.0000
2 Li :px 0.3400 0.6173 2.0742 1.6320 3.3236 -0.9476 0.0000
3 Li :px 0.2882 -1.1935 -0.9326 0.0999 0.5164 -0.3981 0.0000
4 Li :dxz -0.0595 -0.0270 0.0559 -0.4468 0.4234 -0.0630 -0.0000
5 Li :dxz -0.0021 0.0745 -0.3758 1.1618 -0.4094 0.3246 0.0000
6 Li :fxxx 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 -0.2041
7 Li :fxyy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 0.6124
8 Li :fxzz -0.0030 -0.0262 -0.0743 -0.1318 -0.1422 0.7977 -0.0000
9 F :px -0.8843 0.0578 -0.1325 -0.1742 0.3118 -0.0071 0.0000
10 F :px -0.0564 -0.0016 -0.0477 0.0815 -0.1053 -0.0253 -0.0000
11 F :px 0.0457 0.0315 -0.0221 0.1636 0.0211 -0.7413 0.0000
13 F :dxz 0.0318 -0.0019 0.0104 -0.0041 0.0269 0.0182 0.0000
Orbital 8 9 10 11
1 Li :px -0.9572 9.3341 -12.0951 -11.6473
2 Li :px 1.8409 -4.2603 7.0486 6.0956
3 Li :px -0.0106 -3.7612 4.4610 4.4756
4 Li :dxz -1.9739 1.6674 -2.8595 -1.9104
5 Li :dxz 0.6562 -0.4747 0.0536 0.2803
6 Li :fxxx -0.2349 -0.3812 0.0383 0.2054
7 Li :fxyy -0.2349 -0.3812 0.0383 0.2054
8 Li :fxzz -0.7246 0.2130 -1.0533 -0.2991
9 F :px 0.2292 -0.3786 -0.0605 -0.4359
10 F :px -0.0110 -0.5085 -1.5601 0.2323
11 F :px 1.4569 -1.2174 5.6376 3.1795
12 F :dxz -0.0023 -0.0195 0.0194 0.0037
13 F :dxz -0.0591 0.0177 0.1245 -1.2344
14 F :fxxx -0.0024 0.0357 0.0943 -0.0287
15 F :fxyy -0.0024 0.0357 0.0943 -0.0287
16 F :fxzz 0.0025 0.0318 0.0967 -0.0183
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.7311 -0.2217 -0.2612 -1.2643 -2.8942 1.2488 0.0000
2 Li :py 0.3400 0.6173 2.0742 1.6320 3.3236 -0.9476 0.0000
3 Li :py 0.2882 -1.1935 -0.9326 0.0999 0.5164 -0.3981 -0.0000
4 Li :dyz -0.0595 -0.0270 0.0559 -0.4468 0.4234 -0.0630 -0.0000
5 Li :dyz -0.0021 0.0745 -0.3758 1.1618 -0.4094 0.3246 0.0000
6 Li :fxxy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 0.6124
7 Li :fyyy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 -0.2041
8 Li :fyzz -0.0030 -0.0262 -0.0743 -0.1318 -0.1422 0.7977 0.0000
9 F :py -0.8843 0.0578 -0.1325 -0.1742 0.3118 -0.0071 0.0000
10 F :py -0.0564 -0.0016 -0.0477 0.0815 -0.1053 -0.0253 -0.0000
11 F :py 0.0457 0.0315 -0.0221 0.1636 0.0211 -0.7413 0.0000
13 F :dyz 0.0318 -0.0019 0.0104 -0.0041 0.0269 0.0182 0.0000
Orbital 8 9 10 11
1 Li :py -0.9572 9.3341 -12.0951 -11.6473
2 Li :py 1.8409 -4.2603 7.0486 6.0956
3 Li :py -0.0106 -3.7612 4.4610 4.4756
4 Li :dyz -1.9739 1.6674 -2.8595 -1.9104
5 Li :dyz 0.6562 -0.4747 0.0536 0.2803
6 Li :fxxy -0.2349 -0.3812 0.0383 0.2054
7 Li :fyyy -0.2349 -0.3812 0.0383 0.2054
8 Li :fyzz -0.7246 0.2130 -1.0533 -0.2991
9 F :py 0.2292 -0.3786 -0.0605 -0.4359
10 F :py -0.0110 -0.5085 -1.5601 0.2323
11 F :py 1.4569 -1.2174 5.6376 3.1795
12 F :dyz -0.0023 -0.0195 0.0194 0.0037
13 F :dyz -0.0591 0.0177 0.1245 -1.2344
14 F :fxxy -0.0024 0.0357 0.0943 -0.0287
15 F :fyyy -0.0024 0.0357 0.0943 -0.0287
16 F :fyzz 0.0025 0.0318 0.0967 -0.0183
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2676 -1.4424 0.1363 -0.4392 0.0678 0.1667
2 Li :dxy 1.1785 0.8847 -0.1123 0.1859 -0.0438 -0.0690
3 Li :fxyz -0.0327 -0.0926 -1.0018 -0.3137 -0.0042 0.1224
4 F :dxy -0.0009 -0.0129 -0.0150 -0.0054 -0.0297 1.1759
5 F :dxy 0.0210 -0.0066 0.0259 1.0996 0.0137 -0.6680
6 F :fxyz -0.0013 0.0016 -0.0008 -0.0105 1.0007 0.0310
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:47:34 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -106.7509784670798325
Iter. 1: Coupled cluster CC2 energy : -106.7508095004008482
Iter. 2: Coupled cluster CC2 energy : -106.7540113423108181
Iter. 3: Coupled cluster CC2 energy : -106.7550651925262457
Iter. 4: Coupled cluster CC2 energy : -106.7550769702066589
Iter. 5: Coupled cluster CC2 energy : -106.7550824136712748
Iter. 6: Coupled cluster CC2 energy : -106.7551789116279366
Iter. 7: Coupled cluster CC2 energy : -106.7551857902919608
Iter. 8: Coupled cluster CC2 energy : -106.7551814691778418
Iter. 9: Coupled cluster CC2 energy : -106.7551815751459969
Iter. 10: Coupled cluster CC2 energy : -106.7551814473718963
Iter. 11: Coupled cluster CC2 energy : -106.7551813429812313
Iter. 12: Coupled cluster CC2 energy : -106.7551813676078467
Iter. 13: Coupled cluster CC2 energy : -106.7551813538784415
Iter. 14: Coupled cluster CC2 energy : -106.7551813218173606
Iter. 15: Coupled cluster CC2 energy : -106.7551813162349248
CC2 energy converged to within 0.10D-07 is -106.755181316235
Final 2-norm of the CC vector function: 1.51919366D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4386894844
Total MP2 energy: -106.7509784671
Total CC2 energy: -106.7551813162
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1887449069 5.1360101780
2 0.2672433162 7.2720605553
3 0.3148342746 8.5670764092
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.566436409383940
@@ 1 2 -106.487938000011525
@@ 1 3 -106.440347041614373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4958 %
Double Excitation Contribution : 7.5042 %
||T1||/||T2|| : 3.5108
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 | | 0.806170 |
| 1 1 | 2 4 | 86 | | -0.260020 |
| 1 1 | 3 4 | 87 | | 0.392180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.060344 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.059093 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.074085 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.075991 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.057620 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.057620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6601 %
Double Excitation Contribution : 7.3399 %
||T1||/||T2|| : 3.5530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.857544 |
| 1 1 | 3 4 | 87 | | 0.269200 |
| 1 1 | 4 4 | 88 | | 0.226427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.099237 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.056730 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | -0.056603 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | -0.056603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3866 %
Double Excitation Contribution : 7.6134 %
||T1||/||T2|| : 3.4835
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 | | -0.477695 |
| 1 1 | 3 4 | 87 | | 0.784823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.058585 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.077127 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.056490 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.056490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.192236
Printed all double excitations greater than 0.055185
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1853770582 5.0443663531
2 0.2645666160 7.1992238365
3 0.3133900681 8.5277775514
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.569804258082527
@@ 1 2 -106.490614700256174
@@ 1 3 -106.441791248108501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7206 %
Double Excitation Contribution (+/-): 0.7544 % / 1.5250 %
||T1||/||T2|| : 6.5477
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 | | 0.811790 |
| 1 1 | 2 4 | 86 | | -0.290309 |
| 1 1 | 3 4 | 87 | | 0.406135 |
| 1 1 | 4 4 | 88 | | -0.208351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3343 %
Double Excitation Contribution (+/-): 0.8366 % / 1.8292 %
||T1||/||T2|| : 6.0426
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 | | 0.227205 |
| 1 1 | 2 4 | 86 | | 0.857601 |
| 1 1 | 3 4 | 87 | | 0.283042 |
| 1 1 | 4 4 | 88 | | 0.235399 |
| 1 1 | 6 4 | 90 | | 0.208122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.037068 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.041835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0848 %
Double Excitation Contribution (+/-): 0.9054 % / 2.0098 %
||T1||/||T2|| : 5.7708
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 | | -0.499524 |
| 1 1 | 3 4 | 87 | | 0.796763 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.044029 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.038774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034148
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2605911436 7.0910457313
2 0.3422126367 9.3120795387
3 0.3472203515 9.4483463910
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.494590172593192
@@ 2 2 -106.412968679535055
@@ 2 3 -106.407960964703292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5150 %
Double Excitation Contribution : 7.4850 %
||T1||/||T2|| : 3.5157
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 | | 0.864151 |
| 2 1 | 2 4 | 47 | | -0.396375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.057178 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.061255 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.055385 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060496 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.066696 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.089607 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.058859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.192369
Printed all double excitations greater than 0.054717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6701 %
Double Excitation Contribution : 7.3299 %
||T1||/||T2|| : 3.5557
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 | | -0.235688 |
| 2 1 | 1 4 | 46 | | 0.381028 |
| 2 1 | 2 4 | 47 | | 0.806795 |
| 2 1 | 4 4 | 49 | | -0.210120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.059033 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.075956 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | -0.057722 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | -0.055965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192531
Printed all double excitations greater than 0.054148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9468 %
Double Excitation Contribution : 7.0532 %
||T1||/||T2|| : 3.6301
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 | | 0.773538 |
| 1 2 | 2 1 | 62 | | -0.274107 |
| 1 2 | 3 1 | 63 | | 0.354744 |
| 1 2 | 4 1 | 64 | | -0.192873 |
| 2 1 | 2 4 | 47 | | 0.254700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 4 4 | 51 92 | 8605 | 0.056179 |
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.062548 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.055220 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.060113 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.065608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192818
Printed all double excitations greater than 0.053116
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2596117831 7.0643959761
2 0.3407527777 9.2723547538
3 0.3446207097 9.3776065389
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.495569533106519
@@ 2 2 -106.414428538563286
@@ 2 3 -106.410560606516697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2972 %
Double Excitation Contribution (+/-): 0.8103 % / 1.8925 %
||T1||/||T2|| : 5.9999
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 | | 0.878844 |
| 2 1 | 2 4 | 47 | | -0.417089 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.045667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3088 %
Double Excitation Contribution (+/-): 0.8095 % / 1.8816 %
||T1||/||T2|| : 6.0132
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 | | -0.302573 |
| 2 1 | 1 4 | 46 | | 0.391185 |
| 2 1 | 2 4 | 47 | | 0.793543 |
| 2 1 | 4 4 | 49 | | -0.218334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6697 %
Double Excitation Contribution (+/-): 0.7133 % / 1.6169 %
||T1||/||T2|| : 6.4741
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 | | 0.753579 |
| 1 2 | 2 1 | 62 | | -0.290262 |
| 1 2 | 3 1 | 63 | | 0.348522 |
| 1 2 | 4 1 | 64 | | -0.213803 |
| 2 1 | 2 4 | 47 | | 0.330173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.009725 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.006539 |
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.008828 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.007981 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.007147 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.015564 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.010952 |
| 2 1 1 1 | 2 27 2 3 | 17 83 | (-) 7725 | 0.006927 |
| 2 1 1 1 | 11 8 2 4 | 26 92 | (-) 8580 | 0.006963 |
| 2 1 1 1 | 13 8 2 4 | 28 92 | (-) 8582 | 0.007309 |
| 2 1 1 1 | 15 8 2 4 | 30 92 | (-) 8584 | 0.010097 |
| 2 1 1 1 | 5 8 3 4 | 35 92 | (-) 8589 | -0.010029 |
| 2 1 1 1 | 7 8 3 4 | 37 92 | (-) 8591 | -0.008881 |
| 2 1 1 1 | 6 8 4 4 | 51 92 | (-) 8605 | -0.022644 |
| 2 1 1 1 | 7 8 4 4 | 52 92 | (-) 8606 | 0.016483 |
| 2 1 1 1 | 8 8 4 4 | 53 92 | (-) 8607 | -0.018405 |
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.030219 |
| 2 1 1 1 | 12 8 4 4 | 57 92 | (-) 8611 | 0.012877 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | (-) 8612 | -0.009847 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | (+) 8649 | 0.020095 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | (-) 8649 | -0.023536 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.016014 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.017470 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | (+) 8651 | -0.023716 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | 0.026787 |
| 2 1 1 1 | 6 9 1 4 | 6 93 | (+) 8654 | -0.010832 |
| 2 1 1 1 | 6 9 1 4 | 6 93 | (-) 8654 | 0.011541 |
| 2 1 1 1 | 7 9 1 4 | 7 93 | (+) 8655 | 0.019486 |
| 2 1 1 1 | 7 9 1 4 | 7 93 | (-) 8655 | -0.021045 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | (+) 8656 | 0.011949 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | (-) 8656 | -0.012871 |
| 2 1 1 1 | 5 10 1 4 | 5 94 | (+) 8747 | 0.009054 |
| 2 1 1 1 | 10 10 1 4 | 10 94 | (-) 8752 | -0.010980 |
| 2 1 1 1 | 1 10 2 4 | 16 94 | (-) 8758 | 0.007371 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | (-) 8776 | 0.007676 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.007431 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | (-) 8778 | -0.009796 |
| 2 1 1 1 | 10 10 3 4 | 40 94 | (-) 8782 | 0.008518 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | (+) 8791 | -0.006270 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | (-) 8791 | 0.007983 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.006741 |
| 2 1 1 1 | 6 10 4 4 | 51 94 | (+) 8793 | 0.007736 |
| 2 1 1 1 | 6 10 4 4 | 51 94 | (-) 8793 | -0.009126 |
| 2 1 1 1 | 10 10 4 4 | 55 94 | (+) 8797 | -0.006801 |
| 2 1 1 1 | 10 10 4 4 | 55 94 | (-) 8797 | 0.007381 |
| 2 1 1 1 | 8 11 4 4 | 53 95 | (+) 8889 | -0.008259 |
| 2 1 1 1 | 8 11 4 4 | 53 95 | (-) 8889 | -0.008903 |
| 2 1 1 1 | 10 11 4 4 | 55 95 | (-) 8891 | -0.009363 |
| 2 1 1 1 | 13 11 4 4 | 58 95 | (-) 8894 | 0.010687 |
| 2 1 1 1 | 14 11 4 4 | 59 95 | (-) 8895 | 0.007732 |
| 2 1 1 1 | 3 12 1 4 | 3 96 | (+) 8933 | 0.007652 |
| 2 1 1 1 | 3 12 1 4 | 3 96 | (-) 8933 | -0.010155 |
| 2 1 1 1 | 5 12 1 4 | 5 96 | (+) 8935 | -0.010585 |
| 2 1 1 1 | 5 12 1 4 | 5 96 | (-) 8935 | 0.012868 |
| 2 1 1 1 | 9 12 1 4 | 9 96 | (+) 8939 | 0.009407 |
| 2 1 1 1 | 9 12 1 4 | 9 96 | (-) 8939 | -0.010190 |
| 2 1 1 1 | 9 16 1 4 | 9 100 | (+) 9315 | 0.027600 |
| 2 1 1 1 | 10 16 1 4 | 10 100 | (+) 9316 | -0.009943 |
| 2 1 1 1 | 11 16 1 4 | 11 100 | (+) 9317 | 0.009447 |
| 2 1 1 1 | 12 17 4 4 | 57 101 | (+) 9457 | 0.009561 |
| 2 1 1 1 | 11 19 1 4 | 11 103 | (+) 9599 | -0.008598 |
| 2 1 1 1 | 15 25 1 4 | 15 109 | (+) 10167 | -0.019965 |
| 2 1 1 1 | 1 25 2 4 | 16 109 | (+) 10168 | 0.007277 |
| 2 1 1 1 | 2 25 2 4 | 17 109 | (+) 10169 | -0.008809 |
| 2 1 1 1 | 5 26 3 4 | 35 110 | (+) 10281 | -0.006751 |
| 2 1 1 1 | 2 28 2 4 | 17 112 | (+) 10451 | -0.011936 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.007931 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.009431 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | -0.007806 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.007128 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.008385 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | -0.008799 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | 0.010679 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | 0.006186 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.008956 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.009298 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | 0.009122 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | -0.010128 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.007312 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.007910 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | -0.010315 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | 0.011463 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.008332 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.009114 |
| 1 1 2 1 | 2 8 1 4 | 62 92 | (-) 8616 | -0.020857 |
| 1 1 2 1 | 4 8 1 4 | 64 92 | (-) 8618 | -0.013155 |
| 1 1 2 1 | 5 8 1 4 | 65 92 | (-) 8619 | 0.007310 |
| 1 1 2 1 | 6 8 1 4 | 66 92 | (-) 8620 | 0.011597 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | (-) 8633 | 0.012504 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.024510 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.020131 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.029360 |
| 1 1 2 1 | 25 8 1 4 | 85 92 | (-) 8639 | 0.012850 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | (-) 8640 | -0.024049 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.014470 |
| 1 1 2 1 | 4 11 1 4 | 64 95 | (-) 8900 | -0.009493 |
| 1 1 2 1 | 22 11 1 4 | 82 95 | (-) 8918 | -0.009222 |
| 1 1 2 1 | 23 11 1 4 | 83 95 | (-) 8919 | -0.007192 |
| 1 1 2 1 | 24 11 1 4 | 84 95 | (-) 8920 | 0.012944 |
| 1 1 2 1 | 28 11 1 4 | 88 95 | (-) 8924 | -0.011409 |
| 1 1 2 1 | 15 15 1 4 | 75 99 | (+) 9287 | 0.006280 |
| 1 1 2 1 | 17 18 1 4 | 77 102 | (+) 9571 | 0.009365 |
| 4 1 3 1 | 6 8 1 4 | 94 92 | (+) 8648 | -0.009685 |
| 4 1 3 1 | 6 8 1 4 | 94 92 | (-) 8648 | 0.011495 |
| 2 2 1 2 | 7 1 3 1 | 37 113 | (+) 10565 | -0.008515 |
| 2 2 1 2 | 4 3 2 1 | 19 115 | (+) 10735 | 0.011246 |
| 2 2 1 2 | 9 4 3 1 | 39 116 | (-) 10849 | -0.008150 |
| 1 2 2 2 | 5 1 1 1 | 65 113 | (+) 10593 | 0.006824 |
| 2 3 1 3 | 7 12 1 1 | 7 139 | (-) 12979 | 0.008150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.006106
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2605911436 7.0910457313
2 0.3422126367 9.3120795387
3 0.3472203515 9.4483463910
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.494590172593192
@@ 3 2 -106.412968679535055
@@ 3 3 -106.407960964703278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5150 %
Double Excitation Contribution : 7.4850 %
||T1||/||T2|| : 3.5157
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 | | 0.864151 |
| 3 1 | 2 4 | 47 | | -0.396375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.055385 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060496 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.057178 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.061255 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.066696 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.089607 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.058859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.192369
Printed all double excitations greater than 0.054717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6701 %
Double Excitation Contribution : 7.3299 %
||T1||/||T2|| : 3.5557
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 | | -0.235688 |
| 3 1 | 1 4 | 46 | | 0.381028 |
| 3 1 | 2 4 | 47 | | 0.806795 |
| 3 1 | 4 4 | 49 | | -0.210120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.059033 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.075956 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | -0.055965 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | -0.057722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192531
Printed all double excitations greater than 0.054148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9468 %
Double Excitation Contribution : 7.0532 %
||T1||/||T2|| : 3.6301
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 | | 0.773538 |
| 1 3 | 2 1 | 68 | | -0.274107 |
| 1 3 | 3 1 | 69 | | 0.354744 |
| 1 3 | 4 1 | 70 | | -0.192873 |
| 3 1 | 2 4 | 47 | | 0.254700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 4 | 57 101 | 9457 | 0.056179 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.060113 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.065608 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.062548 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.055220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192818
Printed all double excitations greater than 0.053116
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2596117831 7.0643959761
2 0.3407527777 9.2723547538
3 0.3446207097 9.3776065389
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.495569533106519
@@ 3 2 -106.414428538563300
@@ 3 3 -106.410560606516697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2972 %
Double Excitation Contribution (+/-): 0.8103 % / 1.8925 %
||T1||/||T2|| : 5.9999
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 | | 0.878844 |
| 3 1 | 2 4 | 47 | | -0.417089 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.045667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3088 %
Double Excitation Contribution (+/-): 0.8095 % / 1.8816 %
||T1||/||T2|| : 6.0132
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 | | -0.302573 |
| 3 1 | 1 4 | 46 | | 0.391185 |
| 3 1 | 2 4 | 47 | | 0.793543 |
| 3 1 | 4 4 | 49 | | -0.218334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6697 %
Double Excitation Contribution (+/-): 0.7133 % / 1.6169 %
||T1||/||T2|| : 6.4741
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 | | 0.753579 |
| 1 3 | 2 1 | 68 | | -0.290262 |
| 1 3 | 3 1 | 69 | | 0.348522 |
| 1 3 | 4 1 | 70 | | -0.213803 |
| 3 1 | 2 4 | 47 | | 0.330173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.009725 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.006539 |
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.008828 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.007981 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.007147 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.015564 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.010952 |
| 3 1 1 1 | 2 27 2 3 | 17 83 | (-) 7725 | 0.006927 |
| 3 1 1 1 | 2 17 3 4 | 32 101 | (-) 9432 | 0.006963 |
| 3 1 1 1 | 4 17 3 4 | 34 101 | (-) 9434 | 0.007309 |
| 3 1 1 1 | 6 17 3 4 | 36 101 | (-) 9436 | 0.010097 |
| 3 1 1 1 | 11 17 3 4 | 41 101 | (-) 9441 | -0.010029 |
| 3 1 1 1 | 13 17 3 4 | 43 101 | (-) 9443 | -0.008881 |
| 3 1 1 1 | 12 17 4 4 | 57 101 | (-) 9457 | -0.022644 |
| 3 1 1 1 | 13 17 4 4 | 58 101 | (-) 9458 | 0.016483 |
| 3 1 1 1 | 14 17 4 4 | 59 101 | (-) 9459 | -0.018405 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | (-) 9500 | 0.012504 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.024510 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.020131 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.029360 |
| 3 1 1 1 | 12 18 1 4 | 12 102 | (-) 9506 | 0.012850 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | (-) 9507 | -0.024049 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.014470 |
| 3 1 1 1 | 11 19 1 4 | 11 103 | (+) 9599 | 0.009054 |
| 3 1 1 1 | 1 19 2 4 | 16 103 | (-) 9604 | -0.010980 |
| 3 1 1 1 | 7 19 2 4 | 22 103 | (-) 9610 | 0.007371 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | (-) 9628 | 0.007983 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.006741 |
| 3 1 1 1 | 12 19 3 4 | 42 103 | (-) 9630 | -0.009126 |
| 3 1 1 1 | 1 19 4 4 | 46 103 | (-) 9634 | 0.007381 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | (-) 9643 | 0.007676 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.007431 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | (-) 9645 | -0.009796 |
| 3 1 1 1 | 14 20 4 4 | 59 104 | (+) 9741 | -0.008259 |
| 3 1 1 1 | 14 20 4 4 | 59 104 | (-) 9741 | -0.008903 |
| 3 1 1 1 | 9 21 1 4 | 9 105 | (-) 9785 | -0.009222 |
| 3 1 1 1 | 10 21 1 4 | 10 105 | (-) 9786 | -0.007192 |
| 3 1 1 1 | 11 21 1 4 | 11 105 | (-) 9787 | 0.012944 |
| 3 1 1 1 | 15 21 1 4 | 15 105 | (-) 9791 | -0.011409 |
| 3 1 1 1 | 15 25 1 4 | 15 109 | (+) 10167 | 0.027600 |
| 3 1 1 1 | 1 25 2 4 | 16 109 | (+) 10168 | -0.009943 |
| 3 1 1 1 | 2 25 2 4 | 17 109 | (+) 10169 | 0.009447 |
| 3 1 1 1 | 2 28 2 4 | 17 112 | (+) 10451 | -0.008598 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | -0.010128 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.030219 |
| 4 1 2 1 | 3 17 1 4 | 63 101 | (-) 9463 | 0.012877 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | (-) 9464 | -0.009847 |
| 4 1 2 1 | 1 19 1 4 | 61 103 | (-) 9649 | 0.008518 |
| 4 1 2 1 | 1 20 1 4 | 61 104 | (-) 9743 | -0.009363 |
| 4 1 2 1 | 4 20 1 4 | 64 104 | (-) 9746 | 0.010687 |
| 4 1 2 1 | 5 20 1 4 | 65 104 | (-) 9747 | 0.007732 |
| 4 1 2 1 | 3 26 1 4 | 63 110 | (+) 10309 | 0.009561 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.007931 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.009431 |
| 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.007910 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | 0.011463 |
| 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.009114 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | -0.007806 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.007128 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.008385 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | -0.008799 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | 0.010679 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | 0.006186 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.008956 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.009298 |
| 1 1 3 1 | 7 12 1 4 | 73 96 | (-) 9003 | 0.008150 |
| 1 1 3 1 | 2 17 1 4 | 68 101 | (-) 9468 | -0.020857 |
| 1 1 3 1 | 4 17 1 4 | 70 101 | (-) 9470 | -0.013155 |
| 1 1 3 1 | 5 17 1 4 | 71 101 | (-) 9471 | 0.007310 |
| 1 1 3 1 | 6 17 1 4 | 72 101 | (-) 9472 | 0.011597 |
| 1 1 3 1 | 19 17 1 4 | 85 101 | (-) 9485 | 0.011495 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | (-) 9486 | -0.023536 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.017470 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | 0.026787 |
| 1 1 3 1 | 25 17 1 4 | 91 101 | (-) 9491 | 0.011541 |
| 1 1 3 1 | 26 17 1 4 | 92 101 | (-) 9492 | -0.021045 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | (-) 9493 | -0.012871 |
| 1 1 3 1 | 4 20 1 4 | 70 104 | (-) 9752 | -0.009493 |
| 1 1 3 1 | 22 20 1 4 | 88 104 | (-) 9770 | -0.010155 |
| 1 1 3 1 | 24 20 1 4 | 90 104 | (-) 9772 | 0.012868 |
| 1 1 3 1 | 28 20 1 4 | 94 104 | (-) 9776 | -0.010190 |
| 1 1 3 1 | 15 24 1 4 | 81 108 | (+) 10139 | 0.006280 |
| 1 1 3 1 | 17 27 1 4 | 83 111 | (+) 10423 | 0.009365 |
| 3 2 1 2 | 6 6 2 1 | 21 118 | (+) 11019 | -0.019965 |
| 3 2 1 2 | 7 6 2 1 | 22 118 | (+) 11020 | 0.007277 |
| 3 2 1 2 | 8 6 2 1 | 23 118 | (+) 11021 | -0.008809 |
| 3 2 1 2 | 11 7 3 1 | 41 119 | (+) 11133 | -0.006751 |
| 3 2 1 2 | 8 9 2 1 | 23 121 | (+) 11303 | -0.011936 |
| 3 2 1 2 | 13 10 3 1 | 43 122 | (+) 11417 | -0.008515 |
| 3 2 1 2 | 10 12 2 1 | 25 124 | (+) 11587 | 0.011246 |
| 3 2 1 2 | 15 13 3 1 | 45 125 | (-) 11701 | 0.008150 |
| 1 2 3 2 | 5 10 1 1 | 71 122 | (+) 11445 | 0.006824 |
| 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | -0.009122 |
| 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.007312 |
| 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | 0.010315 |
| 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.008332 |
| 4 1 1 2 | 1 10 1 1 | 1 70 | (+) 17075 | 0.009685 |
| 4 1 1 2 | 1 15 3 1 | 13 75 | (+) 17357 | 0.023716 |
| 4 1 1 2 | 2 15 3 1 | 14 75 | (+) 17358 | -0.007736 |
| 4 1 1 2 | 3 15 3 1 | 15 75 | (+) 17359 | 0.010585 |
| 4 1 1 2 | 5 22 2 1 | 11 82 | (+) 17733 | -0.019486 |
| 4 1 1 2 | 6 22 2 1 | 12 82 | (+) 17734 | 0.006801 |
| 4 1 1 2 | 1 22 3 1 | 13 82 | (+) 17735 | -0.009407 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.016014 |
| 3 1 2 2 | 1 20 1 1 | 25 80 | (+) 17639 | 0.010832 |
| 2 1 3 2 | 2 11 1 1 | 41 71 | (+) 17169 | -0.020095 |
| 2 1 3 2 | 3 11 1 1 | 42 71 | (+) 17170 | 0.006270 |
| 2 1 3 2 | 4 11 1 1 | 43 71 | (+) 17171 | -0.007652 |
| 2 1 3 2 | 12 23 1 1 | 51 83 | (+) 17827 | -0.011949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.006106
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4003096945 10.8929808994
2 0.4161112802 11.3229639192
3 0.4174509861 11.3594191703
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.354871621759045
@@ 4 2 -106.339070036049392
@@ 4 3 -106.337730330182993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7873 %
Double Excitation Contribution : 7.2127 %
||T1||/||T2|| : 3.5867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.957895 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.063391 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.059265 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.066656 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.059265 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.067334 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.091083 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.066656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192652
Printed all double excitations greater than 0.053713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9885 %
Double Excitation Contribution : 7.0115 %
||T1||/||T2|| : 3.6417
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 | | 0.613219 |
| 2 3 | 2 1 | 41 | | -0.278388 |
| 3 2 | 1 1 | 25 | | 0.613219 |
| 3 2 | 2 1 | 26 | | -0.278388 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055193 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.055193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.192861
Printed all double excitations greater than 0.052958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1178 %
Double Excitation Contribution : 6.8822 %
||T1||/||T2|| : 3.6783
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 | | 0.615861 |
| 2 3 | 2 1 | 41 | | -0.274539 |
| 3 2 | 1 1 | 25 | | -0.615861 |
| 3 2 | 2 1 | 26 | | 0.274539 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055515 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.055515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.192995
Printed all double excitations greater than 0.052468
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4008588056 10.9079229739
2 0.4142158110 11.2713855777
3 0.4172264018 11.3533079220
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.354322510605371
@@ 4 2 -106.340965505282711
@@ 4 3 -106.337954914430455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3060 %
Double Excitation Contribution (+/-): 0.8336 % / 1.8604 %
||T1||/||T2|| : 6.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.980393 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.034130 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.033109 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.046646 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.034130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197288
Printed all double excitations greater than 0.032827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3932 %
Double Excitation Contribution (+/-): 0.8786 % / 1.7282 %
||T1||/||T2|| : 6.1124
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 | | 0.617453 |
| 2 3 | 2 1 | 41 | | -0.298548 |
| 3 2 | 1 1 | 25 | | 0.617453 |
| 3 2 | 2 1 | 26 | | -0.298548 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006688 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006811 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006811 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006688 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.008108 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008417 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008322 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.007049 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.007237 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010568 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022029 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.018298 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024475 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011952 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019371 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012687 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.006719 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.008539 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.007111 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.009465 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.010095 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007824 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008218 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009918 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007863 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007796 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.018223 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.020450 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.014464 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016005 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.012910 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.014394 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.025772 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.027677 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.007850 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.008997 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007268 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.007719 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.016397 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.017234 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009922 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011139 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.008584 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.009093 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011952 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019371 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012687 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014562 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007824 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009918 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007796 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.018223 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.020450 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.014464 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.016005 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.012910 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.014394 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009328 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014562 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019470 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014326 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016189 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.019464 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021429 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010457 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010983 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.015880 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.016865 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010763 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011306 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007136 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007464 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009328 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019470 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016189 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021429 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008644 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.006771 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010931 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008902 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.025772 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.027677 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.007850 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.008997 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007268 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007719 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.016397 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.017234 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009922 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011139 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.008584 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.009093 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008644 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.006771 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010931 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008902 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.008108 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008417 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008322 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.007049 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.007237 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010983 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.016865 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011306 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010568 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022029 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.018298 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024475 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.006719 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.008539 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.007111 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009465 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.010095 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007136 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007464 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014326 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010457 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.015880 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007863 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.019464 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008218 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.006458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2864 %
Double Excitation Contribution (+/-): 0.9123 % / 1.8013 %
||T1||/||T2|| : 5.9876
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 | | 0.628736 |
| 2 3 | 2 1 | 41 | | -0.281913 |
| 3 2 | 1 1 | 25 | | -0.628736 |
| 3 2 | 2 1 | 26 | | 0.281913 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006825 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006825 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006825 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006825 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.008277 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008594 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008497 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.007192 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.007386 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.012286 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023134 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018877 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025125 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.012226 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019793 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.012960 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008172 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.006827 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008987 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009547 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.007873 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008292 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009574 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007733 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007235 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.018711 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.020955 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.014853 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016404 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.013248 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.014724 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.026403 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.028328 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.008035 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.009184 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007379 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.007893 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.016752 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.017603 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010129 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011379 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.008762 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.009280 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.012226 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019793 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012960 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015313 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007873 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009574 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007235 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.018711 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.020955 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.014853 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.016404 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.013248 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.014724 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009749 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015313 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020109 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014952 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016634 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.020197 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021896 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010876 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011208 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.016330 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.017143 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011038 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.011511 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006775 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007081 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009749 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020109 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016634 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021896 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009392 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.006718 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010639 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008492 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.026403 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.028328 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.008035 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.009184 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007379 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007893 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.016752 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.017603 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010129 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011379 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.008762 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.009280 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009392 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.006718 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010639 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008492 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.008277 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008594 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008497 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.007192 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.007386 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.011208 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.017143 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011511 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012286 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023134 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.018877 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025125 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.008172 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.006827 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008987 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009547 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006775 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007081 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014952 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010876 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.016330 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007733 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.020197 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008292 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197268
Printed all double excitations greater than 0.006589
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -106.7551813162349248
Iter. 1: Coupled cluster CCSD energy : -106.7484052944492561
Iter. 2: Coupled cluster CCSD energy : -106.7512950306072668
Iter. 3: Coupled cluster CCSD energy : -106.7529305978522558
Iter. 4: Coupled cluster CCSD energy : -106.7527640627857437
Iter. 5: Coupled cluster CCSD energy : -106.7526463827778116
Iter. 6: Coupled cluster CCSD energy : -106.7526242943992969
Iter. 7: Coupled cluster CCSD energy : -106.7526140409208750
Iter. 8: Coupled cluster CCSD energy : -106.7526148333226814
Iter. 9: Coupled cluster CCSD energy : -106.7526175979295715
Iter. 10: Coupled cluster CCSD energy : -106.7526176437402938
Iter. 11: Coupled cluster CCSD energy : -106.7526179281663019
Iter. 12: Coupled cluster CCSD energy : -106.7526180595590404
Iter. 13: Coupled cluster CCSD energy : -106.7526180221557297
Iter. 14: Coupled cluster CCSD energy : -106.7526179705457139
Iter. 15: Coupled cluster CCSD energy : -106.7526179619380144
CCSD energy converged to within 0.10D-07 is -106.752617961938
Final 2-norm of the CC vector function: 2.56570235D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4386894844
Total RSTAR energy: -106.7551813162
Total CCSD energy: -106.7526179619
+--------------------------------------------+
! 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 0.2211640758 6.0181806405
2 0.3032017405 8.2505390543
3 0.3549124348 9.6576586255
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.531453886119522
@@ 1 2 -106.449416221421657
@@ 1 3 -106.397705527091915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3696 %
Double Excitation Contribution : 4.6304 %
||T1||/||T2|| : 4.5383
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 | | 0.788937 |
| 1 1 | 2 4 | 86 | | -0.290997 |
| 1 1 | 3 4 | 87 | | 0.408219 |
| 1 1 | 4 4 | 88 | | -0.227916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.054309 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | 0.046864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195315
Printed all double excitations greater than 0.043037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5549 %
Double Excitation Contribution : 4.4451 %
||T1||/||T2|| : 4.6364
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 | | 0.220071 |
| 1 1 | 2 4 | 86 | | 0.836145 |
| 1 1 | 3 4 | 87 | | 0.313026 |
| 1 1 | 4 4 | 88 | | 0.246759 |
| 1 1 | 6 4 | 90 | | 0.200733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.069311 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.049975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5926 %
Double Excitation Contribution : 4.4074 %
||T1||/||T2|| : 4.6571
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 | | -0.528948 |
| 1 1 | 3 4 | 87 | | 0.757891 |
| 1 1 | 4 4 | 88 | | -0.221961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.051826 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | 0.046036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041988
--------------------------
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 0.2106984868 5.7333974760
2 0.2974803212 8.0948513163
3 0.3523352746 9.5875305288
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.541919475166253
@@ 1 2 -106.455137640691433
@@ 1 3 -106.400282687303005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5848 %
Double Excitation Contribution (+/-): 0.3899 % / 1.0253 %
||T1||/||T2|| : 8.3464
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 | | 0.778816 |
| 1 1 | 2 4 | 86 | | -0.318675 |
| 1 1 | 3 4 | 87 | | 0.427191 |
| 1 1 | 4 4 | 88 | | -0.240535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.024554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5187 %
Double Excitation Contribution (+/-): 0.4012 % / 1.0802 %
||T1||/||T2|| : 8.1551
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 | | 0.243834 |
| 1 1 | 2 4 | 86 | | 0.815594 |
| 1 1 | 3 4 | 87 | | 0.341468 |
| 1 1 | 4 4 | 88 | | 0.249718 |
| 1 1 | 6 4 | 90 | | 0.261956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.025817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4543 %
Double Excitation Contribution (+/-): 0.4167 % / 1.1289 %
||T1||/||T2|| : 7.9810
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 | | -0.562623 |
| 1 1 | 3 4 | 87 | | 0.748846 |
| 1 1 | 4 4 | 88 | | -0.219148 |
| 1 1 | 7 4 | 91 | | -0.201145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.025378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
*******************************************************************************
--------------------------
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 0.2945691446 8.0156341698
2 0.3717839670 10.1167563705
3 0.3789252857 10.3110815355
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.458048817350729
@@ 2 2 -106.380833994888164
@@ 2 3 -106.373692676260092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5709 %
Double Excitation Contribution : 4.4291 %
||T1||/||T2|| : 4.6452
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 | | 0.832486 |
| 2 1 | 2 4 | 47 | | -0.471480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.042392 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.058886 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.049162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5422 %
Double Excitation Contribution : 4.4578 %
||T1||/||T2|| : 4.6295
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 | | 0.748896 |
| 1 2 | 2 1 | 62 | | -0.306520 |
| 1 2 | 3 1 | 63 | | 0.373317 |
| 1 2 | 4 1 | 64 | | -0.227807 |
| 2 1 | 2 4 | 47 | | -0.230303 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.052010 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.047122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5206 %
Double Excitation Contribution : 4.4794 %
||T1||/||T2|| : 4.6178
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 | | 0.241075 |
| 2 1 | 1 4 | 46 | | 0.461598 |
| 2 1 | 2 4 | 47 | | 0.773305 |
| 2 1 | 4 4 | 49 | | -0.232425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.052317 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | 0.045045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042329
*******************************************************************************
--------------------------
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 0.2923416841 7.9550218857
2 0.3664616978 9.9719300581
3 0.3763432153 10.2408198273
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.460276277872580
@@ 2 2 -106.386156264099526
@@ 2 3 -106.376274746601140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5188 %
Double Excitation Contribution (+/-): 0.3802 % / 1.1010 %
||T1||/||T2|| : 8.1556
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 | | 0.831396 |
| 2 1 | 2 4 | 47 | | -0.494583 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.029399 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.024603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6066 %
Double Excitation Contribution (+/-): 0.3406 % / 1.0528 %
||T1||/||T2|| : 8.4122
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 | | 0.771765 |
| 1 2 | 2 1 | 62 | | -0.340631 |
| 1 2 | 3 1 | 63 | | 0.392987 |
| 1 2 | 4 1 | 64 | | -0.269344 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.025056 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | (-) 8640 | -0.023790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4995 %
Double Excitation Contribution (+/-): 0.3957 % / 1.1048 %
||T1||/||T2|| : 8.1021
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 | | 0.514832 |
| 2 1 | 2 4 | 47 | | 0.795755 |
| 2 1 | 4 4 | 49 | | -0.258257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.026927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024499
*******************************************************************************
--------------------------
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 0.2945691446 8.0156341698
2 0.3717839670 10.1167563705
3 0.3789252857 10.3110815355
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.458048817350729
@@ 3 2 -106.380833994888164
@@ 3 3 -106.373692676260092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5709 %
Double Excitation Contribution : 4.4291 %
||T1||/||T2|| : 4.6452
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 | | 0.832486 |
| 3 1 | 2 4 | 47 | | -0.471480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.042392 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.058886 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.049162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5422 %
Double Excitation Contribution : 4.4578 %
||T1||/||T2|| : 4.6295
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 | | 0.748896 |
| 1 3 | 2 1 | 68 | | -0.306520 |
| 1 3 | 3 1 | 69 | | 0.373317 |
| 1 3 | 4 1 | 70 | | -0.227807 |
| 3 1 | 2 4 | 47 | | -0.230303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.052010 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.047122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5206 %
Double Excitation Contribution : 4.4794 %
||T1||/||T2|| : 4.6178
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 | | 0.241075 |
| 3 1 | 1 4 | 46 | | 0.461598 |
| 3 1 | 2 4 | 47 | | 0.773305 |
| 3 1 | 4 4 | 49 | | -0.232425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.052317 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | 0.045045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042329
*******************************************************************************
--------------------------
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 0.2923416841 7.9550218857
2 0.3664616978 9.9719300581
3 0.3763432153 10.2408198273
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.460276277872580
@@ 3 2 -106.386156264099526
@@ 3 3 -106.376274746601155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5188 %
Double Excitation Contribution (+/-): 0.3802 % / 1.1010 %
||T1||/||T2|| : 8.1556
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 | | 0.831396 |
| 3 1 | 2 4 | 47 | | -0.494583 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.029399 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.024603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6066 %
Double Excitation Contribution (+/-): 0.3406 % / 1.0528 %
||T1||/||T2|| : 8.4122
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 | | 0.771765 |
| 1 3 | 2 1 | 68 | | -0.340631 |
| 1 3 | 3 1 | 69 | | 0.392987 |
| 1 3 | 4 1 | 70 | | -0.269344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.025056 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | (-) 9507 | -0.023790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4995 %
Double Excitation Contribution (+/-): 0.3957 % / 1.1048 %
||T1||/||T2|| : 8.1021
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 | | 0.514832 |
| 3 1 | 2 4 | 47 | | 0.795755 |
| 3 1 | 4 4 | 49 | | -0.258257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.026927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024499
*******************************************************************************
--------------------------
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 0.4334208262 11.7939806265
2 0.4462623566 12.1434164430
3 0.4478453034 12.1864906180
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.319197135733049
@@ 4 2 -106.306355605370442
@@ 4 3 -106.304772658518004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5405 %
Double Excitation Contribution : 4.4595 %
||T1||/||T2|| : 4.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.970070 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.057002 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.049499 |
| 3 1 2 1 | 6 22 1 2 | 30 50 | 11512 | 0.045005 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.066734 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.049499 |
| 2 1 3 1 | 6 22 1 2 | 45 50 | 11527 | 0.045005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6840 %
Double Excitation Contribution : 4.3160 %
||T1||/||T2|| : 4.7084
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 | | 0.590743 |
| 2 3 | 2 1 | 41 | | -0.329575 |
| 3 2 | 1 1 | 25 | | 0.590743 |
| 3 2 | 2 1 | 26 | | -0.329575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.011987 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.011987 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014165 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014058 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014058 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014165 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.009147 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.009758 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.013632 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.013718 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011654 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.014726 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.030045 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.025812 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.038100 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.020092 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035023 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.022761 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008787 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.010591 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.009271 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.016513 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.009540 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.015822 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.011355 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.018682 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015818 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.008897 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | 0.018638 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.016185 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.014618 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.033520 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | -0.011372 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025549 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010209 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017235 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.014176 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020092 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.035023 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.022761 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008787 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.009540 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.015822 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.011355 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018682 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015818 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.008897 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.018638 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.016185 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.014618 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.012771 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025006 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.021328 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.030491 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016717 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.027032 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.018067 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013599 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.008937 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.009147 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009758 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.012771 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025006 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.021328 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.030491 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.010064 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.018064 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.013785 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022285 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009941 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019917 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.011439 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.033520 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.011372 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.025549 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010209 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017235 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.014176 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.010064 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.018064 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.013785 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022285 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.009941 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019917 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.011439 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013632 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.013718 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.011654 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016717 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027032 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.018067 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.014726 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030045 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.025812 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.038100 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | -0.010591 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.009271 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.016513 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.013599 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.008937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.008310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8462 %
Double Excitation Contribution : 4.1538 %
||T1||/||T2|| : 4.8036
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 | | 0.593567 |
| 2 3 | 2 1 | 41 | | -0.326721 |
| 3 2 | 1 1 | 25 | | -0.593567 |
| 3 2 | 2 1 | 26 | | 0.326721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012051 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012051 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014263 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014263 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014263 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014263 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.009124 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.009790 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.013656 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.013776 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011692 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.012635 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.028934 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.025507 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.037842 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.020097 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035013 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.022795 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008792 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.010566 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.008196 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.009280 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.016390 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.009105 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.015126 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.011038 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.018238 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015811 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.008909 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | 0.018745 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.016265 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.014716 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.033691 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | -0.011453 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.025666 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010253 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.017321 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.014239 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020097 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.035013 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.022795 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008792 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.009105 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.015126 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.011038 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018238 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015811 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.008909 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.018745 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.016265 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.014716 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.012635 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.024874 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.021298 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.030531 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.016773 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.027197 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.018186 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013486 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.008871 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.009124 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009790 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.012635 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.024874 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.021298 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.030531 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.015126 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.012663 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021192 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009647 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019409 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.011186 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.033691 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.011453 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.025666 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.010253 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017321 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.014239 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.015126 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.012663 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021192 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009647 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019409 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.011186 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013656 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.013776 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.011692 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016773 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.027197 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.018186 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.012635 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.028934 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.025507 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.037842 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | -0.010566 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | 0.008196 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.009280 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.016390 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.013486 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.008871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195802
Printed all double excitations greater than 0.008152
*******************************************************************************
--------------------------
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 0.4336771534 11.8009556449
2 0.4426278001 12.0445151306
3 0.4473843422 12.1739472249
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.318940808513958
@@ 4 2 -106.309990161833809
@@ 4 3 -106.305233619746829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4478 %
Double Excitation Contribution (+/-): 0.4142 % / 1.1380 %
||T1||/||T2|| : 7.9639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.984166 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.028790 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.025220 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.033705 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.025220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6005 %
Double Excitation Contribution (+/-): 0.3701 % / 1.0294 %
||T1||/||T2|| : 8.3936
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 | | 0.582962 |
| 2 3 | 2 1 | 41 | | -0.352092 |
| 3 2 | 1 1 | 25 | | 0.582962 |
| 3 2 | 2 1 | 26 | | -0.352092 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.005905 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.005905 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006899 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006996 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006996 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006899 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.004811 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005513 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006711 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006762 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.004801 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005747 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006131 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014108 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.012466 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.018571 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009869 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.017262 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011230 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.005811 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.005050 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.007607 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008933 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006359 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.005322 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006313 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009245 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006926 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008325 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.004749 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.007942 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.009273 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.006887 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.008033 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.006255 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.007270 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.014377 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.016568 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.005649 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010989 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012625 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005023 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006884 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008509 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.005974 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007003 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009869 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017262 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011230 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007413 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006359 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.005322 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009245 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008325 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.004749 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.007942 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.009273 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.006887 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008033 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.006255 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.007270 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.004904 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007413 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011466 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.008090 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.010195 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011847 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014758 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007015 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008187 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010929 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.013286 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.007514 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.008895 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006377 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007324 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.004811 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.004811 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.004904 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011466 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.010195 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014758 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007939 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.006790 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011308 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005262 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010599 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.006157 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.014377 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.016568 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.005649 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010989 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.012625 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005023 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006884 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008509 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.005974 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.007003 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007939 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.006790 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011308 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005262 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010599 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.006157 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005513 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006711 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006762 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.004801 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.005747 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008187 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013286 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.008895 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006131 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014108 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.012466 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018571 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.005811 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.005050 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007607 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008933 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006377 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007324 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.004811 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.008090 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007015 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010929 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006926 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011847 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006313 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.004732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5404 %
Double Excitation Contribution (+/-): 0.3833 % / 1.0763 %
||T1||/||T2|| : 8.2166
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 | | 0.600096 |
| 2 3 | 2 1 | 41 | | -0.333475 |
| 3 2 | 1 1 | 25 | | -0.600096 |
| 3 2 | 2 1 | 26 | | 0.333475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006103 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006103 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007136 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007136 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007136 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007136 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.004954 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005685 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006919 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006965 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.004945 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005911 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.007398 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.015164 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.013061 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019318 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010204 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017825 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.011589 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.005467 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007129 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008371 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.006271 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.005105 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006410 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008895 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006944 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007775 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.008183 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.009519 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007099 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.008257 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.006443 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.007451 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.014802 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.017036 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.004845 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.005788 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.011300 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012976 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005181 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007075 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008755 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.006143 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007198 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010204 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017825 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011589 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007947 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006271 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.005105 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008895 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007775 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.008183 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.009519 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.007099 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.008257 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.006443 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.007451 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.005139 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.007947 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.011926 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.008575 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.010565 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012503 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015207 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007425 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008436 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011454 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013609 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.007851 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.009124 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005996 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006892 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.004954 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005139 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011926 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.010565 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.015207 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.004937 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008905 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.006905 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011163 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005049 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010173 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.005863 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.014802 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.017036 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.004845 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.005788 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011300 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012976 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.005181 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007075 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008755 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.006143 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007198 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.004937 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.008905 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.006905 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011163 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005049 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010173 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.005863 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005685 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006919 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006965 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | 0.004945 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.005911 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008436 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013609 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009124 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007398 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015164 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.013061 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.019318 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.005467 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007129 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008371 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.005996 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006892 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.008575 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007425 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011454 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006944 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012503 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006410 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.007851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.004833
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -106.7526179619380144
Iter. 1: Coupled cluster CC3 energy : -106.7613903590774953
Iter. 2: Coupled cluster CC3 energy : -106.7608570403515813
Iter. 3: Coupled cluster CC3 energy : -106.7609636282052605
Iter. 4: Coupled cluster CC3 energy : -106.7610200642838407
Iter. 5: Coupled cluster CC3 energy : -106.7610340395503385
Iter. 6: Coupled cluster CC3 energy : -106.7610281436511599
Iter. 7: Coupled cluster CC3 energy : -106.7610312077953978
Iter. 8: Coupled cluster CC3 energy : -106.7610320715780574
Iter. 9: Coupled cluster CC3 energy : -106.7610316861667172
Iter. 10: Coupled cluster CC3 energy : -106.7610317619879226
Iter. 11: Coupled cluster CC3 energy : -106.7610317639013999
CC3 energy converged to within 0.10D-07 is -106.761031763901
Final 2-norm of the CC vector function: 9.27946509D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4386894844
Total RSTAR energy: -106.7526179619
Total CC3 energy: -106.7610317639
+--------------------------------------------+
! 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= 0.354912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2194724671 5.9721496268
2 0.3024949816 8.2313071649
3 0.3541611533 9.6372152154
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.541559296762813
@@ 1 2 -106.458536782339067
@@ 1 3 -106.406870610574302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3285 %
Double Excitation Contribution : 8.6715 %
||T1||/||T2|| : 3.2453
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 | | 0.772399 |
| 1 1 | 2 4 | 86 | | -0.279171 |
| 1 1 | 3 4 | 87 | | 0.405790 |
| 1 1 | 4 4 | 88 | | -0.217026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.066369 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.076699 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.083285 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.059083 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.059083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.191132
Printed all double excitations greater than 0.058895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0911 %
Double Excitation Contribution : 7.9089 %
||T1||/||T2|| : 3.4123
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 | | 0.205461 |
| 1 1 | 2 4 | 86 | | 0.820945 |
| 1 1 | 3 4 | 87 | | 0.309657 |
| 1 1 | 4 4 | 88 | | 0.246456 |
| 1 1 | 6 4 | 90 | | 0.198161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.104847 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.061107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191928
Printed all double excitations greater than 0.056245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1024 %
Double Excitation Contribution : 7.8976 %
||T1||/||T2|| : 3.4150
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 | | -0.521368 |
| 1 1 | 3 4 | 87 | | 0.741966 |
| 1 1 | 4 4 | 88 | | -0.213344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.063690 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.077553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.191940
Printed all double excitations greater than 0.056205
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= 0.354161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219473 5.972152
2 0.302494 8.231273
3 0.354160 9.637178
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.406871986333030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3285 %
Double Excitation Contribution : 8.6715 %
||T1||/||T2|| : 3.2453
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 | | 0.772400 |
| 1 1 | 2 4 | 86 | | -0.279171 |
| 1 1 | 3 4 | 87 | | 0.405788 |
| 1 1 | 4 4 | 88 | | -0.217025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.066369 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.076699 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.083285 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.059083 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.059083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.191132
Printed all double excitations greater than 0.058895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0911 %
Double Excitation Contribution : 7.9089 %
||T1||/||T2|| : 3.4123
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 | | 0.205461 |
| 1 1 | 2 4 | 86 | | 0.820946 |
| 1 1 | 3 4 | 87 | | 0.309655 |
| 1 1 | 4 4 | 88 | | 0.246457 |
| 1 1 | 6 4 | 90 | | 0.198161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.104847 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.061107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191928
Printed all double excitations greater than 0.056245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1024 %
Double Excitation Contribution : 7.8976 %
||T1||/||T2|| : 3.4150
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 | | -0.521365 |
| 1 1 | 3 4 | 87 | | 0.741969 |
| 1 1 | 4 4 | 88 | | -0.213344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.063690 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.077553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.191940
Printed all double excitations greater than 0.056205
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= 0.302494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219530 5.973715
2 0.302514 8.231820
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.458517943730754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4912 %
Double Excitation Contribution : 8.5088 %
||T1||/||T2|| : 3.2791
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 | | 0.773055 |
| 1 1 | 2 4 | 86 | | -0.279684 |
| 1 1 | 3 4 | 87 | | 0.405941 |
| 1 1 | 4 4 | 88 | | -0.217405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.065065 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.075254 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.082318 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.058540 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.058540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.191302
Printed all double excitations greater than 0.058340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2185 %
Double Excitation Contribution : 7.7815 %
||T1||/||T2|| : 3.4425
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 | | 0.205881 |
| 1 1 | 2 4 | 86 | | 0.821486 |
| 1 1 | 3 4 | 87 | | 0.309933 |
| 1 1 | 4 4 | 88 | | 0.246475 |
| 1 1 | 6 4 | 90 | | 0.198233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.103708 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.060871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.192061
Printed all double excitations greater than 0.055791
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219605 5.975746
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.541427116378756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7221 %
Double Excitation Contribution : 8.2779 %
||T1||/||T2|| : 3.3287
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 | | 0.773965 |
| 1 1 | 2 4 | 86 | | -0.280157 |
| 1 1 | 3 4 | 87 | | 0.406267 |
| 1 1 | 4 4 | 88 | | -0.218072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.063190 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.073198 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.080905 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.057744 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.057744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191543
Printed all double excitations greater than 0.057543
--------------------------
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= 0.352335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2122977524 5.7769157065
2 0.2981586962 8.1133108389
3 0.3521190976 9.5816480533
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.548734011536666
@@ 1 2 -106.462873067661334
@@ 1 3 -106.408912666271803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5134 %
Double Excitation Contribution (+/-): 0.7332 % / 1.7534 %
||T1||/||T2|| : 6.2622
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 | | 0.777047 |
| 1 1 | 2 4 | 86 | | -0.312749 |
| 1 1 | 3 4 | 87 | | 0.425306 |
| 1 1 | 4 4 | 88 | | -0.237303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.039030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2498 %
Double Excitation Contribution (+/-): 0.7756 % / 1.9746 %
||T1||/||T2|| : 5.9465
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 | | 0.233459 |
| 1 1 | 2 4 | 86 | | 0.815566 |
| 1 1 | 3 4 | 87 | | 0.332768 |
| 1 1 | 4 4 | 88 | | 0.253402 |
| 1 1 | 6 4 | 90 | | 0.255847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.035956 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.039626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0632 %
Double Excitation Contribution (+/-): 0.8262 % / 2.1106 %
||T1||/||T2|| : 5.7490
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 | | -0.553426 |
| 1 1 | 3 4 | 87 | | 0.747696 |
| 1 1 | 4 4 | 88 | | -0.216362 |
| 1 1 | 7 4 | 91 | | -0.201637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.042055 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.039170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034274
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= 0.352119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212296 5.776861
2 0.298157 8.113255
3 0.352117 9.581590
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.408914813938978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5134 %
Double Excitation Contribution (+/-): 0.7332 % / 1.7534 %
||T1||/||T2|| : 6.2622
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 | | 0.777048 |
| 1 1 | 2 4 | 86 | | -0.312747 |
| 1 1 | 3 4 | 87 | | 0.425306 |
| 1 1 | 4 4 | 88 | | -0.237302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.039030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2498 %
Double Excitation Contribution (+/-): 0.7756 % / 1.9746 %
||T1||/||T2|| : 5.9465
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 | | 0.233458 |
| 1 1 | 2 4 | 86 | | 0.815567 |
| 1 1 | 3 4 | 87 | | 0.332766 |
| 1 1 | 4 4 | 88 | | 0.253402 |
| 1 1 | 6 4 | 90 | | 0.255847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.035956 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.039626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0632 %
Double Excitation Contribution (+/-): 0.8262 % / 2.1106 %
||T1||/||T2|| : 5.7490
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 | | -0.553425 |
| 1 1 | 3 4 | 87 | | 0.747696 |
| 1 1 | 4 4 | 88 | | -0.216363 |
| 1 1 | 7 4 | 91 | | -0.201637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.042055 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.039170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034274
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= 0.298157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212231 5.775113
2 0.298131 8.112566
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.462900452906069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5521 %
Double Excitation Contribution (+/-): 0.7201 % / 1.7278 %
||T1||/||T2|| : 6.3127
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 | | 0.777178 |
| 1 1 | 2 4 | 86 | | -0.312958 |
| 1 1 | 3 4 | 87 | | 0.425313 |
| 1 1 | 4 4 | 88 | | -0.237365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2997 %
Double Excitation Contribution (+/-): 0.7609 % / 1.9393 %
||T1||/||T2|| : 6.0028
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 | | 0.233866 |
| 1 1 | 2 4 | 86 | | 0.815656 |
| 1 1 | 3 4 | 87 | | 0.333038 |
| 1 1 | 4 4 | 88 | | 0.253314 |
| 1 1 | 6 4 | 90 | | 0.255878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.035161 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.039177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032865
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212136 5.772524
Converged root to diff. 0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.548895393393067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6078 %
Double Excitation Contribution (+/-): 0.7013 % / 1.6909 %
||T1||/||T2|| : 6.3876
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 | | 0.777382 |
| 1 1 | 2 4 | 86 | | -0.313016 |
| 1 1 | 3 4 | 87 | | 0.425479 |
| 1 1 | 4 4 | 88 | | -0.237430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030934
*******************************************************************************
--------------------------
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= 0.378925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2944802043 8.0132139805
2 0.3718462782 10.1184519438
3 0.3784258556 10.2974913506
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.466551559636812
@@ 2 2 -106.389185485679036
@@ 2 3 -106.382605908343365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0195 %
Double Excitation Contribution : 7.9805 %
||T1||/||T2|| : 3.3957
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 | | 0.816305 |
| 2 1 | 2 4 | 47 | | -0.464083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.056889 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060965 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059925 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.060187 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.090592 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4379 %
Double Excitation Contribution : 7.5621 %
||T1||/||T2|| : 3.4963
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 | | 0.743238 |
| 1 2 | 2 1 | 62 | | -0.300609 |
| 1 2 | 3 1 | 63 | | 0.373154 |
| 1 2 | 4 1 | 64 | | -0.224693 |
| 2 1 | 2 4 | 47 | | -0.207981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.065329 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.055728 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.057515 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.067494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192289
Printed all double excitations greater than 0.054998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0533 %
Double Excitation Contribution : 7.9467 %
||T1||/||T2|| : 3.4035
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 | | 0.222373 |
| 2 1 | 1 4 | 46 | | 0.454998 |
| 2 1 | 2 4 | 47 | | 0.763123 |
| 2 1 | 4 4 | 49 | | -0.231637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.078356 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | -0.058458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191889
Printed all double excitations greater than 0.056380
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= 0.378426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294480 8.013205
2 0.371846 10.118438
3 0.378425 10.297480
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.382606333675483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0195 %
Double Excitation Contribution : 7.9805 %
||T1||/||T2|| : 3.3957
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 | | 0.816305 |
| 2 1 | 2 4 | 47 | | -0.464083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.056889 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060965 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059925 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.060187 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.090592 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4379 %
Double Excitation Contribution : 7.5621 %
||T1||/||T2|| : 3.4963
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 | | 0.743235 |
| 1 2 | 2 1 | 62 | | -0.300607 |
| 1 2 | 3 1 | 63 | | 0.373152 |
| 1 2 | 4 1 | 64 | | -0.224692 |
| 2 1 | 2 4 | 47 | | -0.207993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.065328 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.055728 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.057514 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.067493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192289
Printed all double excitations greater than 0.054998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0533 %
Double Excitation Contribution : 7.9467 %
||T1||/||T2|| : 3.4035
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 | | 0.222384 |
| 2 1 | 1 4 | 46 | | 0.454995 |
| 2 1 | 2 4 | 47 | | 0.763120 |
| 2 1 | 4 4 | 49 | | -0.231637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.078356 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | -0.058458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191889
Printed all double excitations greater than 0.056380
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= 0.371846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294482 8.013256
2 0.371846 10.118439
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.389185973722221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0379 %
Double Excitation Contribution : 7.9621 %
||T1||/||T2|| : 3.3999
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 | | 0.816400 |
| 2 1 | 2 4 | 47 | | -0.464114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.056781 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060890 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059850 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.060016 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.090449 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.060602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191873
Printed all double excitations greater than 0.056434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4530 %
Double Excitation Contribution : 7.5470 %
||T1||/||T2|| : 3.5001
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 | | 0.743294 |
| 1 2 | 2 1 | 62 | | -0.300625 |
| 1 2 | 3 1 | 63 | | 0.373188 |
| 1 2 | 4 1 | 64 | | -0.224716 |
| 2 1 | 2 4 | 47 | | -0.208007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.065212 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.055669 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.057437 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.067439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192305
Printed all double excitations greater than 0.054943
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294497 8.013666
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.466534936643384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2293 %
Double Excitation Contribution : 7.7707 %
||T1||/||T2|| : 3.4451
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 | | 0.817353 |
| 2 1 | 2 4 | 47 | | -0.464432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060129 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.059079 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.058230 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.088948 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.060243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.192072
Printed all double excitations greater than 0.055752
*******************************************************************************
--------------------------
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= 0.376343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2927006175 7.9647889626
2 0.3677058599 10.0057854307
3 0.3763816258 10.2418650293
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.468331146354771
@@ 2 2 -106.393325903976020
@@ 2 3 -106.384650138099445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2521 %
Double Excitation Contribution (+/-): 0.7127 % / 2.0352 %
||T1||/||T2|| : 5.9491
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 | | 0.827114 |
| 2 1 | 2 4 | 47 | | -0.490363 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.045825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5229 %
Double Excitation Contribution (+/-): 0.6449 % / 1.8322 %
||T1||/||T2|| : 6.2745
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 | | 0.764847 |
| 1 2 | 2 1 | 62 | | -0.331156 |
| 1 2 | 3 1 | 63 | | 0.390410 |
| 1 2 | 4 1 | 64 | | -0.261722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.032936 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.032585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2267 %
Double Excitation Contribution (+/-): 0.7583 % / 2.0151 %
||T1||/||T2|| : 5.9210
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 | | 0.502005 |
| 2 1 | 2 4 | 47 | | 0.788296 |
| 2 1 | 4 4 | 49 | | -0.256105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.040417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033307
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= 0.376382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292701 7.964799
2 0.367706 10.005794
3 0.376382 10.241875
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.384649784638810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2521 %
Double Excitation Contribution (+/-): 0.7127 % / 2.0352 %
||T1||/||T2|| : 5.9491
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 | | 0.827113 |
| 2 1 | 2 4 | 47 | | -0.490364 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.045825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5229 %
Double Excitation Contribution (+/-): 0.6449 % / 1.8322 %
||T1||/||T2|| : 6.2745
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 | | 0.764847 |
| 1 2 | 2 1 | 62 | | -0.331156 |
| 1 2 | 3 1 | 63 | | 0.390410 |
| 1 2 | 4 1 | 64 | | -0.261722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.032936 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.032585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2267 %
Double Excitation Contribution (+/-): 0.7583 % / 2.0151 %
||T1||/||T2|| : 5.9210
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 | | 0.502006 |
| 2 1 | 2 4 | 47 | | 0.788296 |
| 2 1 | 4 4 | 49 | | -0.256105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.040417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033307
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= 0.367706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292702 7.964834
2 0.367708 10.005855
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.393323337844677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2604 %
Double Excitation Contribution (+/-): 0.7105 % / 2.0291 %
||T1||/||T2|| : 5.9583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.827168 |
| 2 1 | 2 4 | 47 | | -0.490357 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.045736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5293 %
Double Excitation Contribution (+/-): 0.6430 % / 1.8277 %
||T1||/||T2|| : 6.2829
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 | | 0.764888 |
| 1 2 | 2 1 | 62 | | -0.331146 |
| 1 2 | 3 1 | 63 | | 0.390422 |
| 1 2 | 4 1 | 64 | | -0.261730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | 0.032872 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.032549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197514
Printed all double excitations greater than 0.031437
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292687 7.964420
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.468344703242963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3275 %
Double Excitation Contribution (+/-): 0.6936 % / 1.9788 %
||T1||/||T2|| : 6.0348
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 | | 0.827545 |
| 2 1 | 2 4 | 47 | | -0.490404 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.044976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032695
*******************************************************************************
--------------------------
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= 0.378925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2944802043 8.0132139805
2 0.3718462782 10.1184519438
3 0.3784258556 10.2974913506
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.466551559636812
@@ 3 2 -106.389185485679022
@@ 3 3 -106.382605908343379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0195 %
Double Excitation Contribution : 7.9805 %
||T1||/||T2|| : 3.3957
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 | | 0.816305 |
| 3 1 | 2 4 | 47 | | -0.464083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059925 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.056889 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060965 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.060187 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.090592 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4379 %
Double Excitation Contribution : 7.5621 %
||T1||/||T2|| : 3.4963
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 | | 0.743238 |
| 1 3 | 2 1 | 68 | | -0.300609 |
| 1 3 | 3 1 | 69 | | 0.373154 |
| 1 3 | 4 1 | 70 | | -0.224693 |
| 3 1 | 2 4 | 47 | | -0.207981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.057515 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.067494 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.065329 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.055728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192289
Printed all double excitations greater than 0.054998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0533 %
Double Excitation Contribution : 7.9467 %
||T1||/||T2|| : 3.4035
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 | | 0.222373 |
| 3 1 | 1 4 | 46 | | 0.454998 |
| 3 1 | 2 4 | 47 | | 0.763123 |
| 3 1 | 4 4 | 49 | | -0.231637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.078356 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | -0.058458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191889
Printed all double excitations greater than 0.056380
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= 0.378426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294480 8.013205
2 0.371846 10.118438
3 0.378425 10.297480
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.382606333675497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0195 %
Double Excitation Contribution : 7.9805 %
||T1||/||T2|| : 3.3957
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 | | 0.816305 |
| 3 1 | 2 4 | 47 | | -0.464083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059925 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.056889 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060965 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.060187 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.090592 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4379 %
Double Excitation Contribution : 7.5621 %
||T1||/||T2|| : 3.4963
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 | | 0.743235 |
| 1 3 | 2 1 | 68 | | -0.300607 |
| 1 3 | 3 1 | 69 | | 0.373152 |
| 1 3 | 4 1 | 70 | | -0.224692 |
| 3 1 | 2 4 | 47 | | -0.207993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.057514 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.067493 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.065328 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.055728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192289
Printed all double excitations greater than 0.054998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0533 %
Double Excitation Contribution : 7.9467 %
||T1||/||T2|| : 3.4035
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 | | 0.222384 |
| 3 1 | 1 4 | 46 | | 0.454995 |
| 3 1 | 2 4 | 47 | | 0.763120 |
| 3 1 | 4 4 | 49 | | -0.231637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.078356 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | -0.058458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191889
Printed all double excitations greater than 0.056380
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= 0.371846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294482 8.013256
2 0.371846 10.118439
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.389185973722221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0379 %
Double Excitation Contribution : 7.9621 %
||T1||/||T2|| : 3.3999
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 | | 0.816400 |
| 3 1 | 2 4 | 47 | | -0.464114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059850 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.056781 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060890 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.060016 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.090449 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.060602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191873
Printed all double excitations greater than 0.056434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4530 %
Double Excitation Contribution : 7.5470 %
||T1||/||T2|| : 3.5001
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 | | 0.743294 |
| 1 3 | 2 1 | 68 | | -0.300625 |
| 1 3 | 3 1 | 69 | | 0.373188 |
| 1 3 | 4 1 | 70 | | -0.224716 |
| 3 1 | 2 4 | 47 | | -0.208007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.057437 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.067439 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.065212 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.055669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192305
Printed all double excitations greater than 0.054943
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294497 8.013666
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.466534936643384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2293 %
Double Excitation Contribution : 7.7707 %
||T1||/||T2|| : 3.4451
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 | | 0.817353 |
| 3 1 | 2 4 | 47 | | -0.464432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.059079 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060129 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.058230 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.088948 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.060243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.192072
Printed all double excitations greater than 0.055752
*******************************************************************************
--------------------------
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= 0.376343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2927006175 7.9647889626
2 0.3677058599 10.0057854307
3 0.3763816258 10.2418650293
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.468331146354771
@@ 3 2 -106.393325903976034
@@ 3 3 -106.384650138099460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2521 %
Double Excitation Contribution (+/-): 0.7127 % / 2.0352 %
||T1||/||T2|| : 5.9491
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 | | 0.827114 |
| 3 1 | 2 4 | 47 | | -0.490363 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.045825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5229 %
Double Excitation Contribution (+/-): 0.6449 % / 1.8322 %
||T1||/||T2|| : 6.2745
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 | | 0.764847 |
| 1 3 | 2 1 | 68 | | -0.331156 |
| 1 3 | 3 1 | 69 | | 0.390410 |
| 1 3 | 4 1 | 70 | | -0.261722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.032585 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.032936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2267 %
Double Excitation Contribution (+/-): 0.7583 % / 2.0151 %
||T1||/||T2|| : 5.9210
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 | | 0.502005 |
| 3 1 | 2 4 | 47 | | 0.788296 |
| 3 1 | 4 4 | 49 | | -0.256105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.040417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033307
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= 0.376382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292701 7.964799
2 0.367706 10.005794
3 0.376382 10.241875
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.384649784638810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2521 %
Double Excitation Contribution (+/-): 0.7127 % / 2.0352 %
||T1||/||T2|| : 5.9491
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 | | 0.827113 |
| 3 1 | 2 4 | 47 | | -0.490364 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.045825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5229 %
Double Excitation Contribution (+/-): 0.6449 % / 1.8322 %
||T1||/||T2|| : 6.2745
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 | | 0.764847 |
| 1 3 | 2 1 | 68 | | -0.331156 |
| 1 3 | 3 1 | 69 | | 0.390410 |
| 1 3 | 4 1 | 70 | | -0.261722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.032585 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.032936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2267 %
Double Excitation Contribution (+/-): 0.7583 % / 2.0151 %
||T1||/||T2|| : 5.9210
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 | | 0.502006 |
| 3 1 | 2 4 | 47 | | 0.788296 |
| 3 1 | 4 4 | 49 | | -0.256105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.040417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033307
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= 0.367706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292702 7.964834
2 0.367708 10.005855
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.393323337844677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2604 %
Double Excitation Contribution (+/-): 0.7105 % / 2.0291 %
||T1||/||T2|| : 5.9583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.827168 |
| 3 1 | 2 4 | 47 | | -0.490357 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.045736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5293 %
Double Excitation Contribution (+/-): 0.6430 % / 1.8277 %
||T1||/||T2|| : 6.2829
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 | | 0.764888 |
| 1 3 | 2 1 | 68 | | -0.331146 |
| 1 3 | 3 1 | 69 | | 0.390422 |
| 1 3 | 4 1 | 70 | | -0.261730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.032549 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | 0.032872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197514
Printed all double excitations greater than 0.031437
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292687 7.964420
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.468344703242963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3275 %
Double Excitation Contribution (+/-): 0.6936 % / 1.9788 %
||T1||/||T2|| : 6.0348
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 | | 0.827545 |
| 3 1 | 2 4 | 47 | | -0.490404 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.044976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032695
*******************************************************************************
--------------------------
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= 0.447845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4330318254 11.7833953752
2 0.4464343468 12.1480965353
3 0.4480724721 12.1926721919
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.327999938533097
@@ 4 2 -106.314597417101893
@@ 4 3 -106.312959291812319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0534 %
Double Excitation Contribution : 7.9466 %
||T1||/||T2|| : 3.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.952073 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.069889 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.062783 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.070170 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.062783 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.066953 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.056550 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.101406 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.070170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.191889
Printed all double excitations greater than 0.056379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5520 %
Double Excitation Contribution : 7.4480 %
||T1||/||T2|| : 3.5251
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 | | 0.580176 |
| 2 3 | 2 1 | 41 | | -0.325277 |
| 3 2 | 1 1 | 25 | | 0.580176 |
| 3 2 | 2 1 | 26 | | -0.325277 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055196 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.055196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192408
Printed all double excitations greater than 0.054582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7006 %
Double Excitation Contribution : 7.2994 %
||T1||/||T2|| : 3.5637
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 | | 0.583596 |
| 2 3 | 2 1 | 41 | | -0.322010 |
| 3 2 | 1 1 | 25 | | -0.583596 |
| 3 2 | 2 1 | 26 | | 0.322010 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055537 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.055537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192562
Printed all double excitations greater than 0.054035
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= 0.448072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433032 11.783404
2 0.446435 12.148105
3 0.448073 12.192681
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.312958950360027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0534 %
Double Excitation Contribution : 7.9466 %
||T1||/||T2|| : 3.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.952073 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.069889 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.062783 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.070170 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.062783 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.066953 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.056550 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.101406 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.070170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.191889
Printed all double excitations greater than 0.056379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5520 %
Double Excitation Contribution : 7.4480 %
||T1||/||T2|| : 3.5251
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 | | 0.580176 |
| 2 3 | 2 1 | 41 | | -0.325277 |
| 3 2 | 1 1 | 25 | | 0.580176 |
| 3 2 | 2 1 | 26 | | -0.325277 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055196 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.055196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192408
Printed all double excitations greater than 0.054582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7006 %
Double Excitation Contribution : 7.2994 %
||T1||/||T2|| : 3.5637
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 | | 0.583596 |
| 2 3 | 2 1 | 41 | | -0.322010 |
| 3 2 | 1 1 | 25 | | -0.583596 |
| 3 2 | 2 1 | 26 | | 0.322010 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055537 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.055537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192562
Printed all double excitations greater than 0.054035
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= 0.446435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433030 11.783344
2 0.446436 12.148135
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.314596020337632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0534 %
Double Excitation Contribution : 7.9466 %
||T1||/||T2|| : 3.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.952072 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.069889 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.062783 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.070170 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.062783 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.066953 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.056550 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.101405 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.070170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.191889
Printed all double excitations greater than 0.056379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5554 %
Double Excitation Contribution : 7.4446 %
||T1||/||T2|| : 3.5260
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 | | 0.580198 |
| 2 3 | 2 1 | 41 | | -0.325265 |
| 3 2 | 1 1 | 25 | | 0.580198 |
| 3 2 | 2 1 | 26 | | -0.325265 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.055178 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.055178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192411
Printed all double excitations greater than 0.054570
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433033 11.783429
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.327998691039753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0895 %
Double Excitation Contribution : 7.9105 %
||T1||/||T2|| : 3.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.952261 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.069817 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.062553 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | -0.070007 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.062553 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.066597 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.056283 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.101093 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | -0.070007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.191927
Printed all double excitations greater than 0.056251
*******************************************************************************
--------------------------
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= 0.447384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4334182467 11.7939104335
2 0.4434128365 12.0658770572
3 0.4476910558 12.1822933276
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.327613517241048
@@ 4 2 -106.317618927416461
@@ 4 3 -106.313340708068750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1111 %
Double Excitation Contribution (+/-): 0.7984 % / 2.0905 %
||T1||/||T2|| : 5.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.976994 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.035724 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.036136 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.034235 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.051864 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.036136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.033994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3288 %
Double Excitation Contribution (+/-): 0.8304 % / 1.8408 %
||T1||/||T2|| : 6.0363
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 | | 0.579790 |
| 2 3 | 2 1 | 41 | | -0.348141 |
| 3 2 | 1 1 | 25 | | 0.579790 |
| 3 2 | 2 1 | 26 | | -0.348141 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007321 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007420 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007420 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007321 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006778 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007794 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007400 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010082 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021041 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.017445 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024481 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011512 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019301 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011835 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.010226 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011238 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.007698 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008447 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.008301 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.009140 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.012616 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.013963 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.006615 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009804 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007576 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008869 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012303 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008106 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009425 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.019089 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.019995 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.015307 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016160 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.014167 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.015075 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.025359 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.027495 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.009183 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.010268 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.014520 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.016183 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008375 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010150 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.006983 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011512 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019301 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011835 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012539 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009804 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007576 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012303 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009425 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.019089 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.019995 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.015307 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.016160 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.014167 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.015075 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008847 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012539 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.018532 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012802 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.015289 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017394 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020724 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008819 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009962 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012801 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015276 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008085 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009500 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008115 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009068 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008847 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018532 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.015289 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020724 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011575 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.009159 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014413 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011715 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.025359 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.027495 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.009183 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.010268 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.014520 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.016183 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008375 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010150 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006983 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011575 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.009159 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014413 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011715 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006778 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007794 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007400 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009962 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015276 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009500 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010082 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021041 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.017445 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024481 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010226 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011238 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007698 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008447 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008301 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.009140 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.012616 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.013963 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.006615 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008115 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009068 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012802 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008819 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012801 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008106 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017394 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008869 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.006537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2177 %
Double Excitation Contribution (+/-): 0.8697 % / 1.9127 %
||T1||/||T2|| : 5.9111
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 | | 0.596048 |
| 2 3 | 2 1 | 41 | | -0.331771 |
| 3 2 | 1 1 | 25 | | -0.596048 |
| 3 2 | 2 1 | 26 | | 0.331771 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007560 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007560 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007560 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007560 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006994 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008033 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007617 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011064 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022114 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018154 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025374 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011893 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019903 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.012197 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.009936 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.010782 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.007455 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.008091 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.008100 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.008781 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.012103 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013339 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009571 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007287 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009015 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011861 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008212 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008902 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.019799 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.020640 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.015873 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016687 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.014698 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.015546 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.026221 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.028367 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.009511 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.010574 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.014970 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.016658 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008609 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010446 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007170 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011893 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019903 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012197 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013362 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009571 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007287 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011861 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008902 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.019799 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.020640 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.015873 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.016687 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.014698 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.015546 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009197 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013362 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019195 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013520 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.015822 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018305 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021345 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009327 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010268 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013417 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015653 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.008449 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.009739 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007759 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008648 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009197 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019195 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.015822 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021345 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012115 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.009165 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014172 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011320 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.026221 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.028367 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.009511 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.010574 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.014970 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.016658 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008609 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010446 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007170 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012115 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.009165 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014172 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011320 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006994 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008033 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007617 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010268 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015653 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009739 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011064 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022114 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.018154 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025374 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.009936 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.010782 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007455 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008091 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008100 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.008781 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.012103 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.013339 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007759 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008648 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013520 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009327 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013417 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008212 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018305 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009015 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.006672
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= 0.447691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433421 11.793990
2 0.443415 12.065946
3 0.447694 12.182364
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.313338127384341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1111 %
Double Excitation Contribution (+/-): 0.7984 % / 2.0905 %
||T1||/||T2|| : 5.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.976994 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.035724 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.036136 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.034235 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.051864 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.036136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.033994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3288 %
Double Excitation Contribution (+/-): 0.8304 % / 1.8408 %
||T1||/||T2|| : 6.0363
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 | | 0.579790 |
| 2 3 | 2 1 | 41 | | -0.348141 |
| 3 2 | 1 1 | 25 | | 0.579790 |
| 3 2 | 2 1 | 26 | | -0.348141 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007321 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007420 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007420 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007321 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006778 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007794 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007400 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010082 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021041 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.017445 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024481 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011512 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019301 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011835 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.010226 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011238 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.007698 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008447 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.008301 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.009140 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.012616 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.013963 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.006615 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009804 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007576 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008869 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012303 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008106 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009425 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.019089 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.019995 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.015307 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016160 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.014167 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.015075 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.025359 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.027495 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.009183 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.010268 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.014520 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.016183 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008375 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010150 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.006983 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011512 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019301 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011835 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012539 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009804 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007576 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012303 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009425 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.019089 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.019995 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.015307 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.016160 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.014167 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.015075 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008847 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012539 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.018532 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012802 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.015289 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017394 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020724 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008819 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009962 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012801 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015276 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008085 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009500 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008115 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009068 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008847 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018532 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.015289 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020724 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011575 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.009159 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014413 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011715 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.025359 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.027495 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.009183 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.010268 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.014520 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.016183 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008375 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010150 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006983 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011575 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.009159 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014413 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011715 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006778 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007794 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007400 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009962 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015276 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009500 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010082 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021041 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.017445 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024481 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010226 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011238 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007698 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008447 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008301 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.009140 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.012616 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.013963 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.006615 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008115 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009068 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012802 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008819 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012801 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008106 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017394 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008869 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.006537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2177 %
Double Excitation Contribution (+/-): 0.8697 % / 1.9127 %
||T1||/||T2|| : 5.9111
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 | | 0.596048 |
| 2 3 | 2 1 | 41 | | -0.331771 |
| 3 2 | 1 1 | 25 | | -0.596048 |
| 3 2 | 2 1 | 26 | | 0.331771 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007560 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007560 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007560 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007560 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006994 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008033 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007617 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011064 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022114 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018154 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025374 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011893 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019903 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.012197 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.009936 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.010782 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.007455 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.008091 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.008100 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.008781 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.012103 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013339 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009571 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007287 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009015 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.011861 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008212 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008902 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.019799 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.020640 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.015873 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016687 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.014698 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.015546 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.026221 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.028367 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.009511 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.010574 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.014970 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.016658 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008609 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010446 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.007170 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011893 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019903 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012197 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013362 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009571 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007287 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011861 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008902 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.019799 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.020640 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.015873 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.016687 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.014698 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.015546 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009197 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013362 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019195 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013520 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.015822 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.018305 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021345 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009327 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010268 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013417 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015653 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.008449 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.009739 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007759 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008648 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009197 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019195 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.015822 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.021345 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012115 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.009165 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014172 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011320 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.026221 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.028367 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.009511 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.010574 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.014970 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.016658 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008609 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010446 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.007170 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012115 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.009165 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014172 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011320 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006994 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008033 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007617 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010268 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015653 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009739 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011064 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022114 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.018154 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.025374 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.009936 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.010782 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007455 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008091 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008100 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.008781 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.012103 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.013339 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007759 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008648 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013520 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009327 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013417 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008212 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018305 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009015 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.006672
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= 0.443415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433422 11.794002
2 0.443419 12.066032
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.317613234528849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1148 %
Double Excitation Contribution (+/-): 0.7974 % / 2.0879 %
||T1||/||T2|| : 5.8017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.977017 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.035711 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.036114 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.034187 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.051820 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.036114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3328 %
Double Excitation Contribution (+/-): 0.8289 % / 1.8383 %
||T1||/||T2|| : 6.0409
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 | | 0.579817 |
| 2 3 | 2 1 | 41 | | -0.348141 |
| 3 2 | 1 1 | 25 | | 0.579817 |
| 3 2 | 2 1 | 26 | | -0.348141 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007321 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007419 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007419 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007321 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006776 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007792 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007399 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010069 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021020 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.017432 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024468 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011509 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019298 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011833 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.010215 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011224 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.007691 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.008438 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.008293 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.009130 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.012607 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.013952 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.006609 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009797 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007571 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008863 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012297 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008103 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009424 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.019055 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.019961 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.015283 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016136 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.014144 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.015052 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.025330 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.027465 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.009172 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.010257 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.014515 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.016177 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008373 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010148 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.006982 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011509 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019298 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011833 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012523 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009797 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007571 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012297 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009424 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.019055 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.019961 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.015283 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.016136 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.014144 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.015052 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008834 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012523 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.018512 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.012787 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.015275 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017381 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020710 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008816 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009959 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012798 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015272 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008084 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009499 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008114 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009065 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008834 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.018512 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.015275 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020710 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011568 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.009154 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014408 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011714 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.025330 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.027465 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.009172 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.010257 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.014515 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.016177 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008373 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010148 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006982 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011568 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.009154 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014408 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011714 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006776 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007792 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007399 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009959 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015272 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009499 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010069 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021020 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.017432 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024468 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010215 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011224 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.007691 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008438 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008293 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.009130 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.012607 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.013952 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.006609 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008114 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009065 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.012787 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008816 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012798 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008103 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017381 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008863 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.006533
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433417 11.793874
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.327614854190770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1245 %
Double Excitation Contribution (+/-): 0.7946 % / 2.0809 %
||T1||/||T2|| : 5.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.977066 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.035683 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | 0.036055 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.034048 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.051705 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | 0.036055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197104
Printed all double excitations greater than 0.033915
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.4386894844
Total MP2 energy: -106.7509784671
Total CC2 energy: -106.7551813162
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1887449 | 5.13601 | 41424.718 | 92.50 |
| ^1A1 | 2 | 0.2672433 | 7.27206 | 58653.128 | 92.66 |
| ^1A1 | 3 | 0.3148343 | 8.56708 | 69098.136 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1853771 | 5.04437 | 40685.561 | 97.72 |
| ^3A1 | 2 | 0.2645666 | 7.19922 | 58065.660 | 97.33 |
| ^3A1 | 3 | 0.3133901 | 8.52778 | 68781.169 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2605911 | 7.09105 | 57193.145 | 92.52 |
| ^1B1 | 2 | 0.3422126 | 9.31208 | 75106.992 | 92.67 |
| ^1B1 | 3 | 0.3472204 | 9.44835 | 76206.058 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2596118 | 7.06440 | 56978.200 | 97.30 |
| ^3B1 | 2 | 0.3407528 | 9.27235 | 74786.590 | 97.31 |
| ^3B1 | 3 | 0.3446207 | 9.37761 | 75635.503 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2605911 | 7.09105 | 57193.145 | 92.52 |
| ^1B2 | 2 | 0.3422126 | 9.31208 | 75106.992 | 92.67 |
| ^1B2 | 3 | 0.3472204 | 9.44835 | 76206.058 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2596118 | 7.06440 | 56978.200 | 97.30 |
| ^3B2 | 2 | 0.3407528 | 9.27235 | 74786.590 | 97.31 |
| ^3B2 | 3 | 0.3446207 | 9.37761 | 75635.503 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4003097 | 10.89298 | 87857.822 | 92.79 |
| ^1A2 | 2 | 0.4161113 | 11.32296 | 91325.869 | 92.99 |
| ^1A2 | 3 | 0.4174510 | 11.35942 | 91619.900 | 93.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4008588 | 10.90792 | 87978.338 | 97.31 |
| ^3A2 | 2 | 0.4142158 | 11.27139 | 90909.862 | 97.39 |
| ^3A2 | 3 | 0.4172264 | 11.35331 | 91570.610 | 97.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5664364094
2 ^1A1 -106.4879380000
3 ^1A1 -106.4403470416
1 ^3A1 -106.5698042581
2 ^3A1 -106.4906147003
3 ^3A1 -106.4417912481
1 ^1B1 -106.4945901726
2 ^1B1 -106.4129686795
3 ^1B1 -106.4079609647
1 ^3B1 -106.4955695331
2 ^3B1 -106.4144285386
3 ^3B1 -106.4105606065
1 ^1B2 -106.4945901726
2 ^1B2 -106.4129686795
3 ^1B2 -106.4079609647
1 ^3B2 -106.4955695331
2 ^3B2 -106.4144285386
3 ^3B2 -106.4105606065
1 ^1A2 -106.3548716218
2 ^1A2 -106.3390700360
3 ^1A2 -106.3377303302
1 ^3A2 -106.3543225106
2 ^3A2 -106.3409655053
3 ^3A2 -106.3379549144
Total SCF energy: -106.4386894844
Total RSTAR energy: -106.7551813162
Total CCSD energy: -106.7526179619
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2211641 | 6.01818 | 48539.904 | 95.37 |
| ^1A1 | 2 | 0.3032017 | 8.25054 | 66545.090 | 95.55 |
| ^1A1 | 3 | 0.3549124 | 9.65766 | 77894.275 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2106985 | 5.73340 | 46242.972 | 98.58 |
| ^3A1 | 2 | 0.2974803 | 8.09485 | 65289.383 | 98.52 |
| ^3A1 | 3 | 0.3523353 | 9.58753 | 77328.654 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2945691 | 8.01563 | 64650.454 | 95.57 |
| ^1B1 | 2 | 0.3717840 | 10.11676 | 81597.148 | 95.54 |
| ^1B1 | 3 | 0.3789253 | 10.31108 | 83164.487 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2923417 | 7.95502 | 64161.583 | 98.52 |
| ^3B1 | 2 | 0.3664617 | 9.97193 | 80429.045 | 98.61 |
| ^3B1 | 3 | 0.3763432 | 10.24082 | 82597.788 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2945691 | 8.01563 | 64650.454 | 95.57 |
| ^1B2 | 2 | 0.3717840 | 10.11676 | 81597.148 | 95.54 |
| ^1B2 | 3 | 0.3789253 | 10.31108 | 83164.487 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2923417 | 7.95502 | 64161.583 | 98.52 |
| ^3B2 | 2 | 0.3664617 | 9.97193 | 80429.045 | 98.61 |
| ^3B2 | 3 | 0.3763432 | 10.24082 | 82597.788 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4334208 | 11.79398 | 95124.875 | 95.54 |
| ^1A2 | 2 | 0.4462624 | 12.14342 | 97943.265 | 95.68 |
| ^1A2 | 3 | 0.4478453 | 12.18649 | 98290.682 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4336772 | 11.80096 | 95181.133 | 98.45 |
| ^3A2 | 2 | 0.4426278 | 12.04452 | 97145.572 | 98.60 |
| ^3A2 | 3 | 0.4473843 | 12.17395 | 98189.513 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5314538861
2 ^1A1 -106.4494162214
3 ^1A1 -106.3977055271
1 ^3A1 -106.5419194752
2 ^3A1 -106.4551376407
3 ^3A1 -106.4002826873
1 ^1B1 -106.4580488174
2 ^1B1 -106.3808339949
3 ^1B1 -106.3736926763
1 ^3B1 -106.4602762779
2 ^3B1 -106.3861562641
3 ^3B1 -106.3762747466
1 ^1B2 -106.4580488174
2 ^1B2 -106.3808339949
3 ^1B2 -106.3736926763
1 ^3B2 -106.4602762779
2 ^3B2 -106.3861562641
3 ^3B2 -106.3762747466
1 ^1A2 -106.3191971357
2 ^1A2 -106.3063556054
3 ^1A2 -106.3047726585
1 ^3A2 -106.3189408085
2 ^3A2 -106.3099901618
3 ^3A2 -106.3052336197
Total SCF energy: -106.4386894844
Total RSTAR energy: -106.7526179619
Total CC3 energy: -106.7610317639
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2196046 | 5.97575 | 48197.649 | 91.72 |
| ^1A1 | 2 | 0.3025138 | 8.23182 | 66394.109 | 92.22 |
| ^1A1 | 3 | 0.3541598 | 9.63718 | 77729.086 | 92.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2121364 | 5.77252 | 46558.551 | 97.61 |
| ^3A1 | 2 | 0.2981313 | 8.11257 | 65432.259 | 97.30 |
| ^3A1 | 3 | 0.3521169 | 9.58159 | 77280.737 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2944968 | 8.01367 | 64634.582 | 92.23 |
| ^1B1 | 2 | 0.3718458 | 10.11844 | 81610.717 | 92.45 |
| ^1B1 | 3 | 0.3784254 | 10.29748 | 83054.781 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2926871 | 7.96442 | 64237.384 | 97.33 |
| ^3B1 | 2 | 0.3677084 | 10.00586 | 80702.671 | 97.53 |
| ^3B1 | 3 | 0.3763820 | 10.24187 | 82606.295 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2944968 | 8.01367 | 64634.582 | 92.23 |
| ^1B2 | 2 | 0.3718458 | 10.11844 | 81610.717 | 92.45 |
| ^1B2 | 3 | 0.3784254 | 10.29748 | 83054.781 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2926871 | 7.96442 | 64237.384 | 97.33 |
| ^3B2 | 2 | 0.3677084 | 10.00586 | 80702.671 | 97.53 |
| ^3B2 | 3 | 0.3763820 | 10.24187 | 82606.295 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4330331 | 11.78343 | 95039.773 | 92.09 |
| ^1A2 | 2 | 0.4464357 | 12.14813 | 97981.319 | 92.56 |
| ^1A2 | 3 | 0.4480728 | 12.19268 | 98340.615 | 92.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4334169 | 11.79387 | 95124.016 | 97.12 |
| ^3A2 | 2 | 0.4434185 | 12.06603 | 97319.117 | 97.33 |
| ^3A2 | 3 | 0.4476936 | 12.18236 | 98257.395 | 97.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5414271164
2 ^1A1 -106.4585179437
3 ^1A1 -106.4068719863
1 ^3A1 -106.5488953934
2 ^3A1 -106.4629004529
3 ^3A1 -106.4089148139
1 ^1B1 -106.4665349366
2 ^1B1 -106.3891859737
3 ^1B1 -106.3826063337
1 ^3B1 -106.4683447032
2 ^3B1 -106.3933233378
3 ^3B1 -106.3846497846
1 ^1B2 -106.4665349366
2 ^1B2 -106.3891859737
3 ^1B2 -106.3826063337
1 ^3B2 -106.4683447032
2 ^3B2 -106.3933233378
3 ^3B2 -106.3846497846
1 ^1A2 -106.3279986910
2 ^1A2 -106.3145960203
3 ^1A2 -106.3129589504
1 ^3A2 -106.3276148542
2 ^3A2 -106.3176132345
3 ^3A2 -106.3133381274
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14000.788 1409.180
Date and time (Linux) : Wed Oct 9 17:11:03 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 53 minutes 23 seconds
Total wall time used in DALTON: 23 minutes 29 seconds
Date and time (Linux) : Wed Oct 9 17:11:03 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink