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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 16:49:20 2019
Host name : nazare040.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
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 2.700
*******************************************************************
*********** 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 0.72818161 Isotope 1
3 : 0.00000000 0.00000000 -1.97181839 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 -1.9718183900
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.459787 0.000000 1.000000 0.000000
IC 10.459787 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48316.38 MHz ( 1.611661 cm-1)
@ Nuclear repulsion energy : 10.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.63817932 1.62208993 5.41070960
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: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383165 -2.517093 -1.590591 -0.711059 -0.181120
-0.106172
Huckel EWMO eigenvalues for symmetry : 2
-0.737351 -0.122649
Huckel EWMO eigenvalues for symmetry : 3
-0.737351 -0.122649
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:49:20 2019
Host name : nazare040.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.865925778 1.72D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974098
@ MULPOP Li 0.85; F -0.85;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.951156313 8.59D-01 -8.52D-02 4 1 1 0
Virial theorem: -V/T = 2.012693
@ MULPOP Li 0.43; F -0.43;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.973954807 7.91D-02 -2.28D-02 4 1 1 0
Virial theorem: -V/T = 1.998770
@ MULPOP Li 0.48; F -0.48;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.974788348 1.84D-02 -8.34D-04 4 1 1 0
Virial theorem: -V/T = 1.998861
@ MULPOP Li 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 5 -106.974855943 3.96D-03 -6.76D-05 4 1 1 0
Virial theorem: -V/T = 1.998905
@ MULPOP Li 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 6 -106.974860194 8.69D-04 -4.25D-06 4 1 1 0
Virial theorem: -V/T = 1.998924
@ MULPOP Li 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 7 -106.974860384 1.54D-04 -1.89D-07 4 1 1 0
Virial theorem: -V/T = 1.998926
@ MULPOP Li 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 8 -106.974860387 2.17D-05 -3.78D-09 4 1 1 0
Virial theorem: -V/T = 1.998926
@ MULPOP Li 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 9 -106.974860388 3.45D-06 -6.65D-11 4 1 1 0
Virial theorem: -V/T = 1.998926
@ MULPOP Li 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 10 -106.974860388 6.04D-07 -1.14D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.974860387515 6.04D-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 -26.11944649 -2.41504405 -1.39371019 -0.51515718 -0.00011325
0.06218307 0.10775330 0.18813233 0.23177633 0.31146482
0.38137461 0.55304873 0.73043785 0.75848502 0.77308916
0.95114310 1.12995059 1.30114661 1.47466550 2.14001559
2.53625701 3.19825837 4.00224599 4.49576803
2 B1 -0.49007800 0.03926779 0.13693914 0.27798807 0.38893993
0.72494569 0.76172883 0.94716798 0.95661021 1.27371333
2.76865537 4.34572602 7.53806557 7.54338779 9.18219124
9.43609435
3 B2 -0.49007800 0.03926779 0.13693914 0.27798807 0.38893993
0.72494569 0.76172883 0.94716798 0.95661021 1.27371333
2.76865537 4.34572602 7.53806557 7.54338779 9.18219124
9.43609435
4 A2 0.23177633 0.73043785 0.77308916 2.53625701 7.54191484
9.10101238
E(LUMO) : -0.00011325 au (symmetry 1)
- E(HOMO) : -0.49007800 au (symmetry 2)
------------------------------------------
gap : 0.48996476 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.542 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.974860387515
@ Nuclear repulsion: 10.000000000000
@ Electronic energy: -116.974860387515
@ Final gradient norm: 0.000000604220
Date and time (Linux) : Wed Oct 9 16:49:20 2019
Host name : nazare040.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0002 0.9910 -0.0664 -0.0288 -0.0294 0.0037 -0.0573
2 Li :s 0.0011 -0.0096 0.2178 0.5641 0.2668 -0.2472 -0.8713
3 Li :s 0.0021 -0.0233 -0.0181 -0.0799 -0.4575 0.1451 -1.1557
4 Li :s -0.0004 0.0026 -0.1062 -0.2926 1.1006 -0.4783 2.8450
5 Li :pz 0.0050 -0.1562 0.3047 0.8916 -0.2419 -0.3032 0.6463
6 Li :pz -0.0028 0.0850 -0.1519 -0.5048 0.0132 1.0155 0.3660
7 Li :pz -0.0019 0.0593 -0.1179 -0.3451 -0.3400 -1.2018 -0.6243
8 Li :dxx -0.0003 0.0041 -0.0132 -0.0297 0.0223 0.0133 0.0548
9 Li :dyy -0.0003 0.0041 -0.0132 -0.0297 0.0223 0.0133 0.0548
10 Li :dzz 0.0004 -0.0104 0.0142 0.0434 0.0264 -0.0492 0.1139
11 Li :dxx -0.0003 0.0031 -0.0110 -0.0178 -0.0712 -0.0129 -0.2558
12 Li :dyy -0.0003 0.0031 -0.0110 -0.0178 -0.0712 -0.0129 -0.2558
13 Li :dzz -0.0002 0.0050 -0.0102 -0.0559 -0.0358 0.1371 -0.4510
14 Li :fxxz 0.0000 0.0027 -0.0053 -0.0121 -0.0027 -0.0302 -0.0126
15 Li :fyyz 0.0000 0.0027 -0.0053 -0.0121 -0.0027 -0.0302 -0.0126
16 Li :fzzz 0.0002 -0.0009 0.0019 0.0024 0.0001 -0.0327 -0.0111
17 F :s 0.9947 -0.0013 -0.0095 -0.0010 -0.0005 -0.0031 0.0032
18 F :s -0.0182 0.0393 0.9362 -0.0678 -0.0269 0.0460 -0.0043
19 F :s 0.0069 -0.0057 0.0082 0.0199 0.0031 0.0080 -0.0026
20 F :s -0.0029 0.0520 -0.0542 -0.2324 -0.0410 0.0598 -0.0678
21 F :pz -0.0006 -0.0226 -0.0278 -0.9243 0.0167 0.0087 -0.0243
22 F :pz -0.0001 -0.0018 -0.0228 -0.0164 -0.0031 0.0237 -0.0070
23 F :pz 0.0012 -0.0115 0.0180 0.0151 0.0091 -0.0608 0.0754
27 F :dxx 0.0030 -0.0047 0.0063 0.0127 0.0030 0.0044 -0.0003
28 F :dyy 0.0030 -0.0047 0.0063 0.0127 0.0030 0.0044 -0.0003
29 F :dzz 0.0029 -0.0016 0.0115 0.0242 0.0018 0.0044 -0.0025
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0806 0.0000 0.0481 0.1273 -0.1559 0.0000 0.0140
2 Li :s 0.7997 -0.0000 -0.0666 -0.3059 -0.1150 0.0000 -0.0109
3 Li :s 0.4759 -0.0000 0.0637 0.2369 0.6543 -0.0000 0.0243
4 Li :s -1.5372 0.0000 0.2508 -1.7601 0.9933 -0.0000 -0.2162
5 Li :pz -0.9736 -0.0000 1.7101 1.1694 2.9755 -0.0000 0.8107
6 Li :pz 1.9948 0.0000 -2.7519 -1.3144 -2.9826 0.0000 0.2369
7 Li :pz -0.3925 0.0000 -0.0109 -0.2035 -0.7069 0.0000 -0.5073
8 Li :dxx -0.0757 0.1222 -0.1389 -0.1223 0.3419 -0.5945 0.1093
9 Li :dyy -0.0757 -0.1222 -0.1389 -0.1223 0.3419 0.5945 0.1093
10 Li :dzz -0.0571 -0.0000 0.1949 -0.4497 -0.0046 -0.0000 -0.2062
11 Li :dxx 0.3977 -0.5822 0.2139 0.5806 -0.5844 0.3836 -0.0600
12 Li :dyy 0.3977 0.5822 0.2139 0.5806 -0.5844 -0.3836 -0.0600
13 Li :dzz -0.2079 0.0000 -0.7783 0.9095 -0.1255 -0.0000 0.4146
14 Li :fxxz -0.0804 0.0235 0.0679 0.1115 0.1843 0.2919 -0.4929
15 Li :fyyz -0.0804 -0.0235 0.0679 0.1115 0.1843 -0.2919 -0.4929
16 Li :fzzz -0.0958 0.0000 0.1187 0.0694 0.2746 -0.0000 0.2043
17 F :s -0.0039 -0.0000 0.0254 -0.0128 0.0115 -0.0000 0.0202
18 F :s -0.1005 -0.0000 0.2627 -0.1258 -0.1378 -0.0000 0.1116
19 F :s -0.0430 -0.0000 -0.1082 0.0095 0.0887 -0.0000 -0.0420
20 F :s 0.3594 0.0000 0.4847 0.1594 -1.2673 0.0000 -0.5594
21 F :pz 0.0597 -0.0000 0.1663 -0.0095 0.2742 0.0000 -0.1969
22 F :pz 0.0749 0.0000 -0.1478 0.0369 -0.1770 -0.0000 0.0547
23 F :pz -0.0413 -0.0000 0.3816 -0.2771 0.2909 -0.0000 -0.1358
24 F :dxx -0.0040 -0.0003 -0.0126 0.0027 0.0076 0.0016 -0.0060
25 F :dyy -0.0040 0.0003 -0.0126 0.0027 0.0076 -0.0016 -0.0060
26 F :dzz -0.0027 0.0000 -0.0115 0.0007 0.0042 -0.0000 -0.0049
27 F :dxx -0.0271 -0.0043 -0.0785 0.0027 0.0676 -0.0051 -0.0351
28 F :dyy -0.0271 0.0043 -0.0785 0.0027 0.0676 0.0051 -0.0351
29 F :dzz -0.0438 -0.0000 -0.0797 0.0127 0.0871 -0.0000 -0.0175
30 F :fxxz -0.0056 0.0004 0.0098 -0.0025 0.0119 0.0006 -0.0032
31 F :fyyz -0.0056 -0.0004 0.0098 -0.0025 0.0119 -0.0006 -0.0032
32 F :fzzz -0.0049 -0.0000 0.0101 -0.0023 0.0125 0.0000 -0.0032
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.3259 -0.2430 -0.1139 0.2006 3.6687 -0.1899 -0.0000
2 Li :px 0.1132 0.5214 -1.7045 -0.9955 -3.8913 0.1741 0.0000
3 Li :px 0.1312 -1.1160 1.1061 0.2659 -0.7235 0.0518 -0.0000
4 Li :dxz -0.0259 -0.0182 -0.0314 0.2438 -0.2033 -0.9557 -0.0000
5 Li :dxz -0.0308 0.1306 0.3736 -1.1701 0.2873 0.7157 0.0000
6 Li :fxxx 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 0.2041
7 Li :fxyy 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 -0.6124
8 Li :fxzz -0.0059 -0.0146 0.0626 0.0661 0.1857 0.5012 0.0000
9 F :px -0.9052 0.0665 0.1164 0.2797 -0.1722 0.0347 0.0000
10 F :px -0.0049 0.0098 0.0071 -0.1747 0.0559 -0.0294 -0.0000
11 F :px -0.0446 0.0003 0.0065 0.2180 -0.1212 -0.2133 -0.0000
13 F :dxz 0.0140 -0.0012 -0.0008 0.0087 -0.0201 0.0303 0.0000
14 F :fxxx 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 0.0001
15 F :fxyy 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 -0.0003
16 F :fxzz -0.0011 -0.0007 -0.0002 0.0132 -0.0029 0.0027 -0.0000
Orbital 8 9 10 11
1 Li :px -3.8327 -4.6039 -1.5640 -2.4940
2 Li :px 1.5268 1.0090 0.7411 1.3351
3 Li :px 1.6106 2.1647 0.6242 0.9471
4 Li :dxz -1.3290 0.7013 -0.7131 -0.8945
5 Li :dxz 0.2633 -0.1207 -0.4555 0.1185
6 Li :fxxx 0.2893 0.3410 0.0200 0.0716
7 Li :fxyy 0.2893 0.3410 0.0200 0.0716
8 Li :fxzz -0.6004 0.7760 -0.5538 -0.3369
9 F :px 0.3123 -0.1276 -0.1882 -0.2662
10 F :px 0.0424 -0.0176 -1.5812 0.1094
11 F :px 1.0251 -0.5909 2.7632 1.2179
12 F :dxz 0.0198 -0.0063 0.0096 0.0039
13 F :dxz -0.0326 0.0458 0.0470 -1.1221
14 F :fxxx -0.0047 0.0025 0.1060 -0.0153
15 F :fxyy -0.0047 0.0025 0.1060 -0.0153
16 F :fxzz -0.0037 0.0006 0.1060 -0.0113
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.3259 -0.2430 -0.1139 0.2006 3.6687 -0.1899 -0.0000
2 Li :py 0.1132 0.5214 -1.7045 -0.9955 -3.8913 0.1741 0.0000
3 Li :py 0.1312 -1.1160 1.1061 0.2659 -0.7235 0.0518 -0.0000
4 Li :dyz -0.0259 -0.0182 -0.0314 0.2438 -0.2033 -0.9557 -0.0000
5 Li :dyz -0.0308 0.1306 0.3736 -1.1701 0.2873 0.7157 0.0000
6 Li :fxxy 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 -0.6124
7 Li :fyyy 0.0043 -0.0187 0.0593 0.0323 0.1998 -0.1162 0.2041
8 Li :fyzz -0.0059 -0.0146 0.0626 0.0661 0.1857 0.5012 -0.0000
9 F :py -0.9052 0.0665 0.1164 0.2797 -0.1722 0.0347 0.0000
10 F :py -0.0049 0.0098 0.0071 -0.1747 0.0559 -0.0294 -0.0000
11 F :py -0.0446 0.0003 0.0065 0.2180 -0.1212 -0.2133 -0.0000
13 F :dyz 0.0140 -0.0012 -0.0008 0.0087 -0.0201 0.0303 0.0000
14 F :fxxy 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 -0.0003
15 F :fyyy 0.0002 -0.0007 -0.0006 0.0131 -0.0044 0.0027 0.0001
16 F :fyzz -0.0011 -0.0007 -0.0002 0.0132 -0.0029 0.0027 0.0000
Orbital 8 9 10 11
1 Li :py -3.8327 -4.6039 -1.5640 -2.4940
2 Li :py 1.5268 1.0090 0.7411 1.3351
3 Li :py 1.6106 2.1647 0.6242 0.9471
4 Li :dyz -1.3290 0.7013 -0.7131 -0.8945
5 Li :dyz 0.2633 -0.1207 -0.4555 0.1185
6 Li :fxxy 0.2893 0.3410 0.0200 0.0716
7 Li :fyyy 0.2893 0.3410 0.0200 0.0716
8 Li :fyzz -0.6004 0.7760 -0.5538 -0.3369
9 F :py 0.3123 -0.1276 -0.1882 -0.2662
10 F :py 0.0424 -0.0176 -1.5812 0.1094
11 F :py 1.0251 -0.5909 2.7632 1.2179
12 F :dyz 0.0198 -0.0063 0.0096 0.0039
13 F :dyz -0.0326 0.0458 0.0470 -1.1221
14 F :fxxy -0.0047 0.0025 0.1060 -0.0153
15 F :fyyy -0.0047 0.0025 0.1060 -0.0153
16 F :fyzz -0.0037 0.0006 0.1060 -0.0113
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2444 -1.1889 0.8367 -0.1851 0.0492 0.0651
2 Li :dxy 1.1644 0.7673 -0.4846 0.0446 -0.0287 -0.0132
3 Li :fxyz -0.0471 0.5838 0.8099 -0.2619 0.0318 0.0952
4 F :dxy 0.0005 0.0031 0.0108 -0.0100 -0.0255 1.1662
5 F :dxy 0.0087 -0.0102 0.0085 1.0463 0.0019 -0.6144
6 F :fxyz -0.0008 0.0013 0.0006 -0.0013 1.0008 0.0270
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:49:20 2019
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.2861919522609924
Iter. 1: Coupled cluster CC2 energy : -107.2860246877848311
Iter. 2: Coupled cluster CC2 energy : -107.2892662319925705
Iter. 3: Coupled cluster CC2 energy : -107.2904007026977808
Iter. 4: Coupled cluster CC2 energy : -107.2902626125320609
Iter. 5: Coupled cluster CC2 energy : -107.2902430193882140
Iter. 6: Coupled cluster CC2 energy : -107.2902718954997709
Iter. 7: Coupled cluster CC2 energy : -107.2902747487994617
Iter. 8: Coupled cluster CC2 energy : -107.2902733267982569
Iter. 9: Coupled cluster CC2 energy : -107.2902733676727820
Iter. 10: Coupled cluster CC2 energy : -107.2902732907698606
Iter. 11: Coupled cluster CC2 energy : -107.2902732800602479
Iter. 12: Coupled cluster CC2 energy : -107.2902732764661664
CC2 energy converged to within 0.10D-07 is -107.290273276466
Final 2-norm of the CC vector function: 1.88443456D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9748603875
Total MP2 energy: -107.2861919523
Total CC2 energy: -107.2902732765
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2286088461 6.2207631437
2 0.2907597642 7.9119756560
3 0.2972441844 8.0884257068
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.061664430413614
@@ 1 2 -106.999513512283556
@@ 1 3 -106.993029092030980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2036 %
Double Excitation Contribution : 7.7964 %
||T1||/||T2|| : 3.4390
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 | | 0.860285 |
| 1 1 | 2 4 | 86 | | -0.304789 |
| 1 1 | 3 4 | 87 | | -0.222198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.058900 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.063449 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.078545 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.056613 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.063449 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.078545 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.056613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.192045
Printed all double excitations greater than 0.055844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6998 %
Double Excitation Contribution : 7.3002 %
||T1||/||T2|| : 3.5635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.602147 |
| 2 2 | 2 1 | 114 | | 0.292613 |
| 3 3 | 1 1 | 128 | | -0.602147 |
| 3 3 | 2 1 | 129 | | -0.292613 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064657 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.066627 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064657 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.066627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.192561
Printed all double excitations greater than 0.054038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5918 %
Double Excitation Contribution : 8.4082 %
||T1||/||T2|| : 3.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.625860 |
| 2 2 | 2 1 | 114 | | 0.244835 |
| 3 3 | 1 1 | 128 | | 0.625860 |
| 3 3 | 2 1 | 129 | | 0.244835 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064996 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.068233 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.066811 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.058629 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.058629 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064996 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.068233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.191407
Printed all double excitations greater than 0.057994
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2277497346 6.1973855315
2 0.2852616367 7.7623639957
3 0.2891744095 7.8688359597
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.062523541882129
@@ 1 2 -107.005011639797800
@@ 1 3 -107.001098867000536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8554 %
Double Excitation Contribution (+/-): 1.1528 % / 1.9917 %
||T1||/||T2|| : 5.5499
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 | | 0.876333 |
| 1 1 | 2 4 | 86 | | -0.317707 |
| 1 1 | 3 4 | 87 | | -0.225785 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.036409 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.039950 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.036409 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.039950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5354 %
Double Excitation Contribution (+/-): 1.0006 % / 1.4640 %
||T1||/||T2|| : 6.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.595093 |
| 2 2 | 2 1 | 114 | | 0.322018 |
| 3 3 | 1 1 | 128 | | 0.595093 |
| 3 3 | 2 1 | 129 | | 0.322018 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.006829 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007661 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006971 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.008359 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010988 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.011255 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.011588 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.013711 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.014693 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.015343 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015859 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008100 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008307 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.008839 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.009192 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009873 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.010467 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.011223 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.012046 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.013305 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.014161 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.007140 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007547 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006829 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007661 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006971 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.008359 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010988 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.011255 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011588 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.013711 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.014693 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015343 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015859 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008100 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008307 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008839 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009192 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.009873 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.010467 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.011223 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.012046 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.013305 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.014161 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.007140 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007547 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.015630 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029114 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016813 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016028 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022671 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011632 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007844 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008995 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011120 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.028316 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.025273 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.013521 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.026117 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.025281 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015128 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.014499 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.012297 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013944 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.017690 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.019858 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.025273 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.013521 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018657 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.012853 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.010060 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.009669 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.006743 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006393 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007801 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007817 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009639 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.026117 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.025281 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.012853 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.010060 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.015128 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.014499 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.009669 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.006743 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.012297 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013944 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006393 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007801 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.017690 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.019858 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007817 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009639 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.015630 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.029114 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.016813 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016028 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022671 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.011632 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007844 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008995 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011120 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006388 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006971 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006971 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006388 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006971 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.006280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3817 %
Double Excitation Contribution (+/-): 0.7660 % / 1.8523 %
||T1||/||T2|| : 6.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.609276 |
| 2 2 | 2 1 | 114 | | -0.308084 |
| 3 3 | 1 1 | 128 | | 0.609276 |
| 3 3 | 2 1 | 129 | | 0.308084 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.006968 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007966 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.007228 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.008585 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.011313 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.011334 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.012138 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.014025 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.015351 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.015616 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.016456 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007620 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.008207 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.009053 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.009495 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.010142 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.010783 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.011540 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.012394 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.013670 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.014556 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006873 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007275 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.006968 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007966 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007228 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.008585 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.011313 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.011334 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012138 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.014025 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.015351 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015616 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.016456 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007620 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008207 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009053 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009495 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.010142 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.010783 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.011540 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.012394 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.013670 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.014556 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006873 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007275 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.016638 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.030431 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017502 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016493 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.023304 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011616 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007797 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008748 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010705 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.031853 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013416 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.028055 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.024746 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.029022 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014049 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016819 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.013440 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.013624 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.019092 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.019585 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.013416 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.028055 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.020033 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.009442 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013382 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.010246 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.007256 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006568 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008677 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008107 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.024746 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.029022 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.009442 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013382 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.014049 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.016819 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.010246 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.013440 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013624 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.007256 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.006568 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.019092 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.019585 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008677 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.008107 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.016638 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.030431 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017502 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016493 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023304 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.011616 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007797 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008748 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.010705 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006549 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007135 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006947 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006549 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006947 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.006472
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246313799 6.1125307842
2 0.2960510884 8.0559599113
3 0.3073692354 8.3639423589
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.065641896560024
@@ 2 2 -106.994222188101375
@@ 2 3 -106.982904041061005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1903 %
Double Excitation Contribution : 7.8097 %
||T1||/||T2|| : 3.4358
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 | | 0.859336 |
| 1 2 | 2 1 | 62 | | -0.310194 |
| 1 2 | 3 1 | 63 | | -0.211934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.062789 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.076336 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.075179 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.088028 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.058148 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.063194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192032
Printed all double excitations greater than 0.055892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3108 %
Double Excitation Contribution : 7.6892 %
||T1||/||T2|| : 3.4649
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 | | 0.850351 |
| 2 1 | 2 4 | 47 | | 0.412932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.062746 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.081431 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.057180 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.060209 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.079919 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.057103 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.055702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4997 %
Double Excitation Contribution : 7.5003 %
||T1||/||T2|| : 3.5118
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 | | 0.254744 |
| 1 2 | 2 1 | 62 | | 0.814597 |
| 1 2 | 3 1 | 63 | | -0.350336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | -0.061771 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.088898 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063144 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.075061 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.055711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.192354
Printed all double excitations greater than 0.054773
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2240732814 6.0973441516
2 0.2949757322 8.0266979815
3 0.3049495120 8.2980983361
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.066199995058852
@@ 2 2 -106.995297544265540
@@ 2 3 -106.985323764449234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1800 %
Double Excitation Contribution (+/-): 0.8916 % / 1.9284 %
||T1||/||T2|| : 5.8704
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 | | 0.875523 |
| 1 2 | 2 1 | 62 | | -0.329416 |
| 1 2 | 3 1 | 63 | | -0.210553 |
| 1 2 | 4 1 | 64 | | 0.201198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.035674 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.038833 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | 0.034338 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.044089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.033586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0155 %
Double Excitation Contribution (+/-): 1.0456 % / 1.9389 %
||T1||/||T2|| : 5.7014
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 | | 0.864013 |
| 2 1 | 2 4 | 47 | | 0.432642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.036281 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040864 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037165 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196993
Printed all double excitations greater than 0.034552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2499 %
Double Excitation Contribution (+/-): 0.8696 % / 1.8805 %
||T1||/||T2|| : 5.9466
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 | | 0.280232 |
| 1 2 | 2 1 | 62 | | 0.817281 |
| 1 2 | 3 1 | 63 | | -0.359308 |
| 1 2 | 4 1 | 64 | | -0.212662 |
| 1 2 | 6 1 | 66 | | 0.202348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.041182 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | -0.033212 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.037474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033167
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246313799 6.1125307842
2 0.2960510884 8.0559599113
3 0.3073692354 8.3639423589
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.065641896560024
@@ 3 2 -106.994222188101375
@@ 3 3 -106.982904041060991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1903 %
Double Excitation Contribution : 7.8097 %
||T1||/||T2|| : 3.4358
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 | | 0.859336 |
| 1 3 | 2 1 | 68 | | -0.310194 |
| 1 3 | 3 1 | 69 | | -0.211934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.075179 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.088028 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.058148 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.063194 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.062789 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.076336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192032
Printed all double excitations greater than 0.055892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3108 %
Double Excitation Contribution : 7.6892 %
||T1||/||T2|| : 3.4649
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 | | 0.850351 |
| 3 1 | 2 4 | 47 | | 0.412932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.060209 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.079919 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.057103 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.062746 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.081431 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.057180 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.055702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4997 %
Double Excitation Contribution : 7.5003 %
||T1||/||T2|| : 3.5118
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 | | 0.254744 |
| 1 3 | 2 1 | 68 | | 0.814597 |
| 1 3 | 3 1 | 69 | | -0.350336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.075061 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.055711 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | -0.061771 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.088898 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.192354
Printed all double excitations greater than 0.054773
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2240732814 6.0973441516
2 0.2949757322 8.0266979815
3 0.3049495120 8.2980983361
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.066199995058838
@@ 3 2 -106.995297544265540
@@ 3 3 -106.985323764449220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1800 %
Double Excitation Contribution (+/-): 0.8916 % / 1.9284 %
||T1||/||T2|| : 5.8704
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 | | 0.875523 |
| 1 3 | 2 1 | 68 | | -0.329416 |
| 1 3 | 3 1 | 69 | | -0.210553 |
| 1 3 | 4 1 | 70 | | 0.201198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | 0.034338 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.044089 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.038833 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.035674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.033586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0155 %
Double Excitation Contribution (+/-): 1.0456 % / 1.9389 %
||T1||/||T2|| : 5.7014
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 | | 0.864013 |
| 3 1 | 2 4 | 47 | | 0.432642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040510 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.036281 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040864 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.037165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196993
Printed all double excitations greater than 0.034552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2499 %
Double Excitation Contribution (+/-): 0.8696 % / 1.8805 %
||T1||/||T2|| : 5.9466
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 | | 0.280232 |
| 1 3 | 2 1 | 68 | | 0.817281 |
| 1 3 | 3 1 | 69 | | -0.359308 |
| 1 3 | 4 1 | 70 | | -0.212662 |
| 1 3 | 6 1 | 72 | | 0.202348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.037474 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.041182 |
| 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | 0.033212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033167
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2907594911 7.9119682247
2 0.2920177801 7.9462080095
3 0.3670487313 9.9879040520
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.999513785376564
@@ 4 2 -106.998255496399338
@@ 4 3 -106.923224545137984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3189 %
Double Excitation Contribution : 7.6811 %
||T1||/||T2|| : 3.4668
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 | | 0.600959 |
| 2 3 | 2 1 | 41 | | 0.292040 |
| 3 2 | 1 1 | 25 | | 0.600856 |
| 3 2 | 2 1 | 26 | | 0.291989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.063163 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.056053 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.056062 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.063173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192165
Printed all double excitations greater than 0.055430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5783 %
Double Excitation Contribution : 7.4217 %
||T1||/||T2|| : 3.5318
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 | | -0.603366 |
| 2 3 | 2 1 | 41 | | -0.289440 |
| 3 2 | 1 1 | 25 | | 0.603461 |
| 3 2 | 2 1 | 26 | | 0.289486 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.062943 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.056180 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.056170 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.062932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192435
Printed all double excitations greater than 0.054486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1611 %
Double Excitation Contribution : 7.8389 %
||T1||/||T2|| : 3.4288
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 | | -0.299764 |
| 2 3 | 2 1 | 41 | | 0.589309 |
| 3 2 | 1 1 | 25 | | -0.299897 |
| 3 2 | 2 1 | 26 | | 0.589565 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.059274 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.059302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192001
Printed all double excitations greater than 0.055996
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2891767994 7.8689009930
2 0.2917044579 7.9376820801
3 0.3660503330 9.9607362518
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.001096477068899
@@ 4 2 -106.998568818552030
@@ 4 3 -106.924222943454794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3817 %
Double Excitation Contribution (+/-): 0.7660 % / 1.8523 %
||T1||/||T2|| : 6.0986
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 | | 0.609360 |
| 2 3 | 2 1 | 41 | | 0.308093 |
| 3 2 | 1 1 | 25 | | 0.609228 |
| 3 2 | 2 1 | 26 | | 0.308025 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006547 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006549 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006945 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007133 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007134 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006947 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.006969 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007967 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007228 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.008584 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.011312 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016910 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023704 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031517 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018304 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016043 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022833 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007618 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008205 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009586 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009439 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.011708 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008673 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007254 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007210 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008676 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008718 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011334 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.012138 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.014025 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015351 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.015619 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.016458 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009056 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009497 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010145 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010786 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.011543 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.012397 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.013673 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.014558 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016047 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022838 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006873 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007275 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.013419 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009589 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011712 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008675 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007212 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008719 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014962 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013416 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020989 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024739 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027921 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014047 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016009 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.013441 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014076 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.019092 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.020058 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006871 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007273 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.006970 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007969 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014966 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.020993 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027927 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.016013 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010445 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013287 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.009368 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008104 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.010092 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011332 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012136 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.014021 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015347 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015615 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016454 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009054 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009495 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010142 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010784 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.011541 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.012394 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013670 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.014555 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010442 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013282 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009366 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008102 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.010090 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007229 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.008585 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.011314 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.014079 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.020062 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016914 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023708 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031524 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018308 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007620 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008207 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.024745 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.009442 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.013444 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007256 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.014050 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.019097 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.006472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2462 %
Double Excitation Contribution (+/-): 0.7968 % / 1.9570 %
||T1||/||T2|| : 5.9425
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 | | -0.617698 |
| 2 3 | 2 1 | 41 | | -0.297509 |
| 3 2 | 1 1 | 25 | | 0.617834 |
| 3 2 | 2 1 | 26 | | 0.297571 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006650 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006648 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007059 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007059 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007057 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007057 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.007085 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008102 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007348 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.008723 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.011500 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.019562 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.025159 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032409 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018817 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016340 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023241 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007425 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007978 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009907 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.009576 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.011469 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008657 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007337 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006826 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008519 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008315 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011551 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.012357 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.014280 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015636 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.015888 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.016733 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009217 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.009662 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010304 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010958 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.011743 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.012609 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.013892 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.014793 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.016337 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023237 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006671 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007057 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014102 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009905 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011466 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008656 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006825 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008314 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015598 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.014105 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021669 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.025751 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028547 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014558 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016292 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.013832 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014201 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.019526 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.020312 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006672 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007058 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.007083 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008101 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015596 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021665 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.028540 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.016288 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009015 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011532 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013307 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009394 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.007913 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.009796 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011554 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012360 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.014283 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015640 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015892 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016737 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009219 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009664 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010306 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010961 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.011745 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.012612 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013895 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.014796 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009016 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011534 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013309 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009395 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.007914 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.009797 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007347 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.008721 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.011497 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.014198 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.020308 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.019560 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.025155 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.032401 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018813 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007424 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007976 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.025745 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009574 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.013830 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007336 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014554 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.019522 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.006638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1109 %
Double Excitation Contribution (+/-): 0.8981 % / 1.9910 %
||T1||/||T2|| : 5.7976
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 | | -0.320099 |
| 2 3 | 2 1 | 41 | | 0.596157 |
| 3 2 | 1 1 | 25 | | -0.320165 |
| 3 2 | 2 1 | 26 | | 0.596299 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006954 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006954 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.010361 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015146 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019245 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.009945 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008622 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.013360 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008336 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010977 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.010551 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.011745 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.012956 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.014140 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.015179 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.016327 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016200 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.019400 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.023806 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.026218 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.011215 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.016198 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.013504 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014093 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.018014 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018999 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006926 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.008975 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.009738 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.008614 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008958 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006952 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007451 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007384 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007923 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008623 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.013359 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007649 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007054 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.013628 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.014511 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025229 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016193 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019397 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.026213 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.016194 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014087 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018992 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009099 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025239 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013238 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.016142 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.017091 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009764 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.008372 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007525 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010826 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.011890 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.008409 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.008817 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.010310 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.011033 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.010854 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.011668 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.013632 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.014515 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.009101 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013234 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017085 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.008371 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008334 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010975 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.018052 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021803 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.029734 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.018056 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015924 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021678 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006929 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.008977 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.009740 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008612 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008956 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006954 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007452 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.007386 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007926 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007652 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007056 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.018059 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021808 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.029739 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.018060 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015930 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021686 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007527 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.011888 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.010363 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015141 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019238 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.009944 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.010550 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.011743 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.012954 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.014137 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.015173 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.016321 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.008405 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.008814 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.010306 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.011028 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.010850 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.011664 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.016137 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.023802 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.013498 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.009764 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.011209 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.010825 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.018007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.006799
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2902732764661664
Iter. 1: Coupled cluster CCSD energy : -107.2814023894392506
Iter. 2: Coupled cluster CCSD energy : -107.2846864928856832
Iter. 3: Coupled cluster CCSD energy : -107.2864186951657643
Iter. 4: Coupled cluster CCSD energy : -107.2862753600069254
Iter. 5: Coupled cluster CCSD energy : -107.2862262214233340
Iter. 6: Coupled cluster CCSD energy : -107.2862127170791240
Iter. 7: Coupled cluster CCSD energy : -107.2862041380047344
Iter. 8: Coupled cluster CCSD energy : -107.2862002357093445
Iter. 9: Coupled cluster CCSD energy : -107.2862007603278585
Iter. 10: Coupled cluster CCSD energy : -107.2862008054659242
Iter. 11: Coupled cluster CCSD energy : -107.2862008982299926
Iter. 12: Coupled cluster CCSD energy : -107.2862009114344488
Iter. 13: Coupled cluster CCSD energy : -107.2862008927223769
Iter. 14: Coupled cluster CCSD energy : -107.2862008786356398
Iter. 15: Coupled cluster CCSD energy : -107.2862008767357480
CCSD energy converged to within 0.10D-07 is -107.286200876736
Final 2-norm of the CC vector function: 7.12702793D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9748603875
Total RSTAR energy: -107.2902732765
Total CCSD energy: -107.2862008767
+--------------------------------------------+
! 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 0.2686590697 7.3105851677
2 0.3202222000 8.7136893159
3 0.3368994273 9.1674997567
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.017541807012861
@@ 1 2 -106.965978676769012
@@ 1 3 -106.949301449422634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3788 %
Double Excitation Contribution : 4.6212 %
||T1||/||T2|| : 4.5431
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 | | 0.851387 |
| 1 1 | 2 4 | 86 | | -0.344767 |
| 1 1 | 3 4 | 87 | | -0.227194 |
| 1 1 | 4 4 | 88 | | 0.210067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.043998 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | 0.045224 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.050302 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.045781 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.050302 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.045781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3247 %
Double Excitation Contribution : 4.6753 %
||T1||/||T2|| : 4.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.577639 |
| 2 2 | 2 1 | 114 | | 0.339231 |
| 3 3 | 1 1 | 128 | | -0.577639 |
| 3 3 | 2 1 | 129 | | -0.339231 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.048368 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.048368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1708 %
Double Excitation Contribution : 4.8292 %
||T1||/||T2|| : 4.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.628105 |
| 2 2 | 2 1 | 114 | | 0.257304 |
| 3 3 | 1 1 | 128 | | 0.628105 |
| 3 3 | 2 1 | 129 | | 0.257304 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.049073 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.044528 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.049073 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.044528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043951
--------------------------
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 0.2666324649 7.2554384441
2 0.3105189818 8.4496513191
3 0.3167067829 8.6180299520
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.019568411877074
@@ 1 2 -106.975681894905563
@@ 1 3 -106.969494093812216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3524 %
Double Excitation Contribution (+/-): 0.4904 % / 1.1572 %
||T1||/||T2|| : 7.7262
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 | | 0.853655 |
| 1 1 | 2 4 | 86 | | -0.356194 |
| 1 1 | 3 4 | 87 | | -0.227962 |
| 1 1 | 4 4 | 88 | | 0.229810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.006292 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.006260 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.010926 |
| 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | -0.005192 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.009063 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | 0.006630 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | 0.007481 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006255 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.009555 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.008952 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.012775 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.005288 |
| 1 1 1 1 | 1 16 4 3 | 85 72 | (-) 3642 | 0.008222 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | -0.006380 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.011509 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.016389 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.021247 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.013270 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.016139 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | -0.008550 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.017491 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.022553 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.006820 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.005579 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.006339 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008797 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.005644 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.006453 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.007309 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.009235 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.006223 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.005281 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.006887 |
| 1 1 1 1 | 15 4 4 4 | 99 88 | (-) 4939 | 0.005882 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | -0.010134 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.009939 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.011913 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | -0.015007 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.018060 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.021099 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.025304 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.014204 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.017000 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.014720 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.017836 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.005162 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.007107 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.018815 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.023001 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005590 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006317 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.005245 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007429 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.008244 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.010638 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.005261 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.006914 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.005894 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.007375 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007829 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.009705 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.005262 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.005300 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006211 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.005636 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | 0.005477 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.005471 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.006624 |
| 2 1 2 1 | 7 4 1 4 | 119 88 | (-) 7109 | -0.005213 |
| 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | 0.005851 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | -0.010134 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.009939 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.011913 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | -0.015007 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.018060 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.021099 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.025304 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.014204 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.017000 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.014720 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.017836 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.005162 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.007107 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.018815 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.023001 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005590 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006317 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.005245 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007429 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.008244 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.010638 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.005261 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.006914 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.005894 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.007375 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007829 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.009705 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.005262 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.005300 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006211 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.005636 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | 0.005477 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.005471 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.006624 |
| 3 1 3 1 | 7 4 1 4 | 134 88 | (-) 8999 | -0.005213 |
| 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | 0.005851 |
| 1 2 2 1 | 1 10 1 3 | 61 40 | (-) 12023 | 0.005156 |
| 1 3 3 1 | 1 10 1 3 | 67 40 | (-) 16869 | 0.005156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.005134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.4941 % / 0.8722 %
||T1||/||T2|| : 8.4965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.553068 |
| 2 2 | 2 1 | 114 | | 0.366478 |
| 3 3 | 1 1 | 128 | | 0.553068 |
| 3 3 | 2 1 | 129 | | 0.366478 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005823 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005527 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005484 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008735 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005536 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.005852 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.006443 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.007453 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.008284 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.009409 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.010411 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.006785 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.007347 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.005661 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.006451 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.006334 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007256 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | -0.004910 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005344 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007376 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.008749 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.005206 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008934 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010559 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006442 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007391 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005823 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005527 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005484 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008735 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005536 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.005852 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.006443 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.007453 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.008284 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.009409 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.010411 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.006785 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.007347 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.005661 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.006451 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.006334 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007256 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | -0.004910 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005344 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007376 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.008749 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.005206 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.008934 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010559 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006442 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007391 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007982 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018018 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011296 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013603 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.005121 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019444 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009222 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006250 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.009157 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011898 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005611 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.013634 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.014403 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.006367 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.016056 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.014285 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.010048 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008791 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008996 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.010295 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012447 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.014763 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.014403 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.006367 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.013745 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.011616 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.007249 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.008795 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.004932 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006745 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007008 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007596 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.008846 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.016056 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.014285 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.011616 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.007249 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008324 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.010048 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008791 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.008795 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.004932 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.005100 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008996 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010295 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006745 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007008 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012447 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.014763 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007596 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.008846 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.007982 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018018 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011296 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013603 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.005121 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019444 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009222 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.006250 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.009157 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011898 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005611 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006438 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006990 |
| 1 2 2 1 | 17 2 1 3 | 77 32 | (-) 13111 | -0.004677 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.006990 |
| 4 2 3 1 | 4 2 1 3 | 92 32 | (-) 14371 | 0.004677 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006438 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.006990 |
| 4 3 2 1 | 4 2 1 3 | 64 32 | (-) 16666 | 0.004677 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006990 |
| 1 3 3 1 | 17 2 1 3 | 83 32 | (-) 18053 | 0.004677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.004676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5383 %
Double Excitation Contribution (+/-): 0.3318 % / 1.1299 %
||T1||/||T2|| : 8.2105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.573887 |
| 2 2 | 2 1 | 114 | | -0.355218 |
| 3 3 | 1 1 | 128 | | 0.573887 |
| 3 3 | 2 1 | 129 | | 0.355218 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006241 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005912 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005557 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009195 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005540 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.005814 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.006771 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.007541 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.008889 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.009421 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.010961 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.006163 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007373 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.005732 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.006764 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.006471 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.007602 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005318 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.007551 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009134 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.005089 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009120 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.011009 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006050 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007253 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006241 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005912 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005557 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009195 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005540 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.005814 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.006771 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.007541 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.008889 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.009421 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.010961 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.006163 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.007373 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.005732 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.006764 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.006471 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007602 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.005318 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007551 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009134 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.005089 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009120 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011009 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006050 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007253 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008704 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019216 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011983 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014242 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005380 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.020304 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009409 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006307 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.009060 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011654 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.004971 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.016267 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.006025 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.016986 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.013164 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.019216 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.007950 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.012145 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008982 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.011303 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.012754 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.015675 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.006025 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.016986 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.015517 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006369 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013064 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.009858 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006009 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007787 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007084 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008973 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.013164 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.019216 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006369 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013064 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.008771 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | -0.005016 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007950 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.012145 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.009858 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | -0.005016 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.005466 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008982 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.011303 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006009 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007787 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012754 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015675 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007084 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.008973 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.008704 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019216 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011983 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.014242 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.005380 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020304 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009409 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.006307 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.009060 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011654 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.004971 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006696 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007259 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007147 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006696 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007147 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.004836
*******************************************************************************
--------------------------
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 0.2577161486 7.0128131377
2 0.3329124364 9.0590082142
3 0.3394642874 9.2372931495
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.028484728096032
@@ 2 2 -106.953288440369903
@@ 2 3 -106.946736589352895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1737 %
Double Excitation Contribution : 4.8263 %
||T1||/||T2|| : 4.4407
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 | | 0.853869 |
| 1 2 | 2 1 | 62 | | -0.342955 |
| 1 2 | 3 1 | 63 | | -0.216143 |
| 1 2 | 4 1 | 64 | | 0.215137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.050314 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.045479 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.046489 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.064109 |
| 1 1 2 1 | 25 8 1 4 | 85 92 | 8639 | -0.045002 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.060118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195114
Printed all double excitations greater than 0.043938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4261 %
Double Excitation Contribution : 4.5739 %
||T1||/||T2|| : 4.5676
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 | | 0.810261 |
| 2 1 | 2 4 | 47 | | 0.487466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.050060 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.044581 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.048482 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.044084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3562 %
Double Excitation Contribution : 4.6438 %
||T1||/||T2|| : 4.5315
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 | | 0.281448 |
| 1 2 | 2 1 | 62 | | 0.784557 |
| 1 2 | 3 1 | 63 | | -0.401080 |
| 1 2 | 4 1 | 64 | | -0.197158 |
| 1 2 | 6 1 | 66 | | 0.213670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.061333 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058224 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.047227 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.044654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043099
*******************************************************************************
--------------------------
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 0.2550667261 6.9407186823
2 0.3305207093 8.9939260108
3 0.3357242906 9.1355226609
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.031134150662808
@@ 2 2 -106.955680167410605
@@ 2 3 -106.950476586108323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.3974 % / 1.1854 %
||T1||/||T2|| : 7.8853
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 | | 0.853698 |
| 1 2 | 2 1 | 62 | | -0.367316 |
| 1 2 | 3 1 | 63 | | -0.209087 |
| 1 2 | 4 1 | 64 | | 0.239822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.025296 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.031304 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.029844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4428 %
Double Excitation Contribution (+/-): 0.4363 % / 1.1209 %
||T1||/||T2|| : 7.9510
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 | | 0.809482 |
| 2 1 | 2 4 | 47 | | 0.507363 |
| 2 1 | 3 4 | 48 | | 0.200374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | 0.008670 |
| 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.007011 |
| 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009660 |
| 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.006024 |
| 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.006027 |
| 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006069 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006108 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009259 |
| 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.009394 |
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.016776 |
| 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020523 |
| 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006298 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.010153 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | -0.008402 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | 0.016031 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.018859 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.024335 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | 0.011214 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.014925 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.013206 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.016130 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | 0.005634 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | -0.007248 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.018419 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.022105 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005301 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005835 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.009777 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.011272 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | -0.014302 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | 0.016550 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.020613 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.024294 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.012668 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.014950 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.013137 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.016006 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | 0.005399 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | -0.007099 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018295 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.022038 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005203 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005836 |
| 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | -0.005550 |
| 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.005425 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.006302 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.007226 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.007073 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.009083 |
| 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.012826 |
| 2 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | -0.007640 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.009680 |
| 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.009802 |
| 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.013390 |
| 2 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005346 |
| 2 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005728 |
| 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | 0.009659 |
| 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005405 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005972 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008214 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.010218 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.011929 |
| 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | 0.007995 |
| 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | -0.006252 |
| 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | -0.005977 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.011376 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.015928 |
| 1 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | 0.005216 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010066 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | -0.009496 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | 0.014461 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.006291 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.010545 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | -0.008982 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | 0.010932 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | 0.010481 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | -0.012706 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | -0.005960 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | 0.007030 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009261 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.010839 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | -0.012137 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | 0.014604 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.008937 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.010431 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | -0.008963 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | 0.010709 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | 0.010345 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | -0.012706 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.019663 |
| 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | -0.013002 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.014381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.004991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4763 %
Double Excitation Contribution (+/-): 0.3784 % / 1.1454 %
||T1||/||T2|| : 8.0391
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 | | 0.321778 |
| 1 2 | 2 1 | 62 | | 0.767294 |
| 1 2 | 3 1 | 63 | | -0.408884 |
| 1 2 | 4 1 | 64 | | -0.220053 |
| 1 2 | 6 1 | 66 | | 0.243263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.027968 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.028097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024688
*******************************************************************************
--------------------------
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 0.2577161486 7.0128131377
2 0.3329124364 9.0590082142
3 0.3394642874 9.2372931495
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.028484728096018
@@ 3 2 -106.953288440369903
@@ 3 3 -106.946736589352895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1737 %
Double Excitation Contribution : 4.8263 %
||T1||/||T2|| : 4.4407
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 | | 0.853869 |
| 1 3 | 2 1 | 68 | | -0.342955 |
| 1 3 | 3 1 | 69 | | -0.216143 |
| 1 3 | 4 1 | 70 | | 0.215137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.046489 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.064109 |
| 3 1 1 1 | 12 18 1 4 | 12 102 | 9506 | -0.045002 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.060118 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.050314 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.045479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195114
Printed all double excitations greater than 0.043938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4261 %
Double Excitation Contribution : 4.5739 %
||T1||/||T2|| : 4.5676
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 | | 0.810261 |
| 3 1 | 2 4 | 47 | | 0.487466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.048482 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.044084 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.050060 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.044581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3562 %
Double Excitation Contribution : 4.6438 %
||T1||/||T2|| : 4.5315
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 | | 0.281448 |
| 1 3 | 2 1 | 68 | | 0.784557 |
| 1 3 | 3 1 | 69 | | -0.401080 |
| 1 3 | 4 1 | 70 | | -0.197158 |
| 1 3 | 6 1 | 72 | | 0.213670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.047227 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.044654 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.061333 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043099
*******************************************************************************
--------------------------
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 0.2550667261 6.9407186823
2 0.3305207093 8.9939260108
3 0.3357242906 9.1355226609
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.031134150662808
@@ 3 2 -106.955680167410605
@@ 3 3 -106.950476586108309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.3974 % / 1.1854 %
||T1||/||T2|| : 7.8853
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 | | 0.853698 |
| 1 3 | 2 1 | 68 | | -0.367316 |
| 1 3 | 3 1 | 69 | | -0.209087 |
| 1 3 | 4 1 | 70 | | 0.239822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.031304 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.029844 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.025296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4428 %
Double Excitation Contribution (+/-): 0.4363 % / 1.1209 %
||T1||/||T2|| : 7.9510
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 | | 0.809482 |
| 3 1 | 2 4 | 47 | | 0.507363 |
| 3 1 | 3 4 | 48 | | 0.200374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | 0.008670 |
| 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.007011 |
| 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009659 |
| 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.006027 |
| 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.006024 |
| 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.006069 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006108 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009259 |
| 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.009394 |
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.016776 |
| 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020523 |
| 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006298 |
| 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.011272 |
| 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | 0.016550 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.024294 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.014950 |
| 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.016006 |
| 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | -0.007099 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.022038 |
| 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005836 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.010153 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | -0.008402 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | 0.016031 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.018859 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.024335 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.011214 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.014925 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.013206 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.016130 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | 0.005634 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | -0.007248 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018419 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.022105 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005301 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005835 |
| 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | -0.005550 |
| 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | 0.005425 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.006302 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.007226 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | 0.007073 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.009083 |
| 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.012826 |
| 3 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | -0.007640 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.009680 |
| 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.009802 |
| 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.013390 |
| 3 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005728 |
| 3 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005346 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005972 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.008214 |
| 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | 0.007030 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010839 |
| 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | 0.009660 |
| 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005405 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.010218 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.011929 |
| 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | 0.007995 |
| 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | -0.006252 |
| 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | -0.005977 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.011376 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.015928 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.019663 |
| 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | -0.013002 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.014381 |
| 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | 0.014604 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.010431 |
| 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | 0.010709 |
| 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | -0.012706 |
| 1 1 3 1 | 14 15 1 3 | 80 71 | (-) 6660 | 0.005216 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010066 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | -0.009496 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | 0.014461 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.006291 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.010545 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | -0.008982 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | 0.010932 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | 0.010481 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | -0.012706 |
| 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | 0.005960 |
| 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009261 |
| 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | 0.012137 |
| 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.008937 |
| 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.009777 |
| 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | 0.014302 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.020613 |
| 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | -0.012668 |
| 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | 0.008963 |
| 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | -0.010345 |
| 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.013137 |
| 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | -0.005399 |
| 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.018295 |
| 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.004991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4763 %
Double Excitation Contribution (+/-): 0.3784 % / 1.1454 %
||T1||/||T2|| : 8.0391
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 | | 0.321778 |
| 1 3 | 2 1 | 68 | | 0.767294 |
| 1 3 | 3 1 | 69 | | -0.408884 |
| 1 3 | 4 1 | 70 | | -0.220053 |
| 1 3 | 6 1 | 72 | | 0.243263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.027968 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.028097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024688
*******************************************************************************
--------------------------
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 0.3202230228 8.7137117071
2 0.3215334008 8.7493689043
3 0.4016791129 10.9302446695
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.965977853905187
@@ 4 2 -106.964667475979894
@@ 4 3 -106.884521763863148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1441 %
Double Excitation Contribution : 4.8559 %
||T1||/||T2|| : 4.4265
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 | | 0.577092 |
| 2 3 | 2 1 | 41 | | 0.338911 |
| 3 2 | 1 1 | 25 | | 0.577091 |
| 3 2 | 2 1 | 26 | | 0.338910 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013487 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013487 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014597 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014467 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.014467 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014597 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012558 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.011898 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.018484 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.021591 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030715 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.043808 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.027708 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.029121 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.010752 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.040973 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009470 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.010537 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.008903 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.013876 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013173 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017374 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.020895 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.015411 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014673 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.016941 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.013520 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.017816 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.021911 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | 0.013557 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.015201 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | -0.009391 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.018333 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.022042 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.029121 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.010752 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.040973 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009470 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.013691 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.013173 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017374 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.020895 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.015411 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014673 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.016941 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | 14788 | -0.010803 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.018716 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.025727 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.035751 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.022283 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.022591 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.008854 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.031522 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010046 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.009604 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.013691 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | 12643 | -0.010803 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012558 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.018716 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.025727 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.035751 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.022283 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.010537 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.014310 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.019653 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.025412 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.017900 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.018077 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.022463 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.013520 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.017816 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.021911 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.013557 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.015201 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.009391 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018333 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.022042 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.014310 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.019653 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.025412 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.017900 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.018076 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.022463 |
| 2 1 3 1 | 3 15 1 3 | 42 71 | 12658 | -0.009657 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.011898 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.018484 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.022591 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.008854 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.031522 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021591 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.030715 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.043808 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.027708 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.008903 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.013876 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.010046 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.009604 |
| 2 1 3 1 | 12 26 1 4 | 51 110 | 14773 | -0.009657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195084
Printed all double excitations greater than 0.008814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3893 %
Double Excitation Contribution : 4.6107 %
||T1||/||T2|| : 4.5485
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 | | -0.579055 |
| 2 3 | 2 1 | 41 | | -0.337627 |
| 3 2 | 1 1 | 25 | | 0.579052 |
| 3 2 | 2 1 | 26 | | 0.337625 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.043117 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.043118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2774 %
Double Excitation Contribution : 4.7226 %
||T1||/||T2|| : 4.4916
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 | | -0.365066 |
| 2 3 | 2 1 | 41 | | 0.560086 |
| 3 2 | 1 1 | 25 | | -0.365153 |
| 3 2 | 2 1 | 26 | | 0.560220 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.013088 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.013085 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.009103 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.009205 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014172 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014048 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.009203 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014045 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.009101 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014168 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.012066 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.013575 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.016550 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.027916 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.015663 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.017620 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.027373 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.017942 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.013384 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.016389 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.021998 |
| 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.009145 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013948 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.027387 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.033618 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.023497 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.022897 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.029822 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.011365 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.011158 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | -0.010047 |
| 4 1 1 1 | 5 18 2 3 | 11 74 | 12789 | 0.009549 |
| 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | -0.009622 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.011008 |
| 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | 0.008886 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | -0.009476 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.012704 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.013046 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | -0.009243 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.008824 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.012664 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013548 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.017616 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.027367 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012038 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.011749 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.022225 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.013945 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.027381 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.033610 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.023491 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.022892 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.029815 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.011635 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.012403 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.022552 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.011451 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.013057 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.021338 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.012784 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015593 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.017325 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.022230 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | 0.011633 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.012400 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.022546 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.011448 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.017938 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.017632 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.031631 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.041640 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028244 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.028967 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.009977 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.039036 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.012708 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.013049 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | -0.009245 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.008826 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.012667 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.013551 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012041 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.011752 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.017637 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.031638 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.041650 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028250 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.028974 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.009979 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.039046 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.012063 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.013054 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.021333 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | 0.013572 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.016546 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.027909 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.015659 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.013381 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.016385 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.021992 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.012781 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.015589 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.017321 |
| 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.009143 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.011005 |
| 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | 0.008884 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | -0.009474 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.011364 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.011156 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | -0.010045 |
| 2 2 3 2 | 11 1 1 1 | 50 113 | 14934 | 0.009546 |
| 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | -0.009620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195220
Printed all double excitations greater than 0.008693
*******************************************************************************
--------------------------
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 0.3167046713 8.6179724907
2 0.3210367541 8.7358544617
3 0.4002029269 10.8900756060
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.969496205476133
@@ 4 2 -106.965164122624060
@@ 4 3 -106.885997949827612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5383 %
Double Excitation Contribution (+/-): 0.3319 % / 1.1299 %
||T1||/||T2|| : 8.2105
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 | | 0.573882 |
| 2 3 | 2 1 | 41 | | 0.355220 |
| 3 2 | 1 1 | 25 | | 0.573883 |
| 3 2 | 2 1 | 26 | | 0.355220 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006697 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006697 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007148 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007260 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007260 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007148 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006242 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005912 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005557 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009195 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009052 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.014203 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021271 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.013448 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014413 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.005322 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020356 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005540 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006163 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007373 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006977 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006370 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009958 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007384 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006010 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007503 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007084 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008841 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.005813 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.006770 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.007540 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008888 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009421 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010961 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005733 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.006765 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006471 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007602 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007551 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009134 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009119 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011009 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014413 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.005322 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020356 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006051 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007253 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.006024 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006977 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.009958 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.007384 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.007503 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008841 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.004873 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.004898 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007215 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.006024 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.011487 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013164 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017158 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.007950 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.010680 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008981 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.011130 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012755 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015622 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005318 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.005089 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006051 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007253 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.004873 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.004898 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006242 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007215 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.011487 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017158 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.010680 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005540 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008543 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.012515 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.008780 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009344 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.011786 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005813 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006770 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007540 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008888 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009421 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010961 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005733 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006765 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006471 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007602 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007551 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009134 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009119 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011009 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008543 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012515 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.008780 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009344 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011786 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005912 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005557 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009195 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.011130 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015622 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009052 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.014203 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021271 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.013448 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.006163 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.007373 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005318 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.005089 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013164 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006370 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008981 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.006010 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.007950 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012755 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.004836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4590 %
Double Excitation Contribution (+/-): 0.3451 % / 1.1959 %
||T1||/||T2|| : 7.9934
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 | | -0.586996 |
| 2 3 | 2 1 | 41 | | -0.344085 |
| 3 2 | 1 1 | 25 | | 0.586996 |
| 3 2 | 2 1 | 26 | | 0.344085 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006874 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006874 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007348 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007348 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007348 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007348 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006389 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006056 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005676 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009397 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010858 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.015491 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022189 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014041 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014834 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.005467 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020895 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005349 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.005940 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.007105 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007043 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006501 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009782 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007337 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006181 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.007239 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007062 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008422 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.005930 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006903 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.007682 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.009078 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009598 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011165 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.005853 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.006900 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.006575 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007743 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007717 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009329 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009288 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011222 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014834 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.005467 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.020895 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.005816 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.006981 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.006459 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.007043 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.009782 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007337 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.007239 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008422 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.005225 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007510 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.006459 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.011903 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013893 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017661 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.008380 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.010957 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009421 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.011333 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013266 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015902 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.005131 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005816 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006981 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005225 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006389 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.007510 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011903 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017661 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.010957 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005349 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007086 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.009717 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012771 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008938 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.009202 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011496 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005930 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006903 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007682 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.009078 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009598 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011165 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005853 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006900 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006575 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007743 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007717 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009329 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009288 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011222 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007086 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009717 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.012771 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.008938 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009202 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.011496 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006056 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005676 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009397 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011333 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.015902 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.010858 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015491 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022189 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.014041 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.005940 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007105 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005131 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013893 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006501 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.009421 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.006181 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008380 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.013266 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.004965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4419 %
Double Excitation Contribution (+/-): 0.3837 % / 1.1745 %
||T1||/||T2|| : 7.9485
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 | | -0.389660 |
| 2 3 | 2 1 | 41 | | 0.554047 |
| 3 2 | 1 1 | 25 | | -0.389659 |
| 3 2 | 2 1 | 26 | | 0.554045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006462 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006462 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006901 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007015 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007015 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006901 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006426 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.006168 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010552 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015015 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.008977 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.009519 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.014574 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005357 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008881 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.005472 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.006677 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006921 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008144 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009160 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010947 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009007 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010315 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.013075 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.016358 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006012 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010538 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008874 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.011115 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011888 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.014720 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005533 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.005782 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.006715 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.006092 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006956 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.005652 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.006718 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.005924 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007220 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009519 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.014574 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.005966 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005793 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009134 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.011041 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013542 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009007 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010315 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.016359 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010538 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.011115 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.014720 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013542 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008764 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011011 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.012189 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.007337 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.006875 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.005851 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007134 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009449 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.011372 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.005295 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.006353 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006593 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007746 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007021 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008595 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009134 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.011041 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008764 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012189 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.006875 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005357 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008881 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010332 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013042 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.020361 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013040 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.014158 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019289 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.005782 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.006715 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006092 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006956 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.005652 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.006718 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005924 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007220 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.005966 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005793 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010332 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013042 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.020361 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013040 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.014158 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019289 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006426 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007134 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.011372 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.006168 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010552 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015015 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.008977 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.005472 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.006677 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006921 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008144 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009160 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010947 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.005295 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.006353 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006593 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007746 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007021 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008595 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011011 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.013076 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.005851 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008874 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.007337 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006012 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.009449 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011888 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.004993
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2862008767357480
Iter. 1: Coupled cluster CC3 energy : -107.2953775276781840
Iter. 2: Coupled cluster CC3 energy : -107.2948023327656841
Iter. 3: Coupled cluster CC3 energy : -107.2949141976556007
Iter. 4: Coupled cluster CC3 energy : -107.2949814061548608
Iter. 5: Coupled cluster CC3 energy : -107.2949882304251332
Iter. 6: Coupled cluster CC3 energy : -107.2949820000723236
Iter. 7: Coupled cluster CC3 energy : -107.2949825112333713
Iter. 8: Coupled cluster CC3 energy : -107.2949830565675455
Iter. 9: Coupled cluster CC3 energy : -107.2949828849329208
Iter. 10: Coupled cluster CC3 energy : -107.2949829460034721
Iter. 11: Coupled cluster CC3 energy : -107.2949829489536597
CC3 energy converged to within 0.10D-07 is -107.294982948954
Final 2-norm of the CC vector function: 9.26851742D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9748603875
Total RSTAR energy: -107.2862008767
Total CC3 energy: -107.2949829490
+--------------------------------------------+
! 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= 0.336899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2643034411 7.1920624850
2 0.3197498986 8.7008373412
3 0.3335455353 9.0762357120
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.030679507807491
@@ 1 2 -106.975233050378705
@@ 1 3 -106.961437413673238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0213 %
Double Excitation Contribution : 8.9787 %
||T1||/||T2|| : 3.1839
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 | | 0.832816 |
| 1 1 | 2 4 | 86 | | -0.330082 |
| 1 1 | 3 4 | 87 | | -0.230872 |
| 1 1 | 4 4 | 88 | | 0.202506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.061678 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.068911 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.085195 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.068911 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.085195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190810
Printed all double excitations greater than 0.059929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1992 %
Double Excitation Contribution : 7.8008 %
||T1||/||T2|| : 3.4379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.566450 |
| 2 2 | 2 1 | 114 | | 0.336121 |
| 3 3 | 1 1 | 128 | | -0.566450 |
| 3 3 | 2 1 | 129 | | -0.336121 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065303 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067885 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065303 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.067885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.192041
Printed all double excitations greater than 0.055860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8301 %
Double Excitation Contribution : 9.1699 %
||T1||/||T2|| : 3.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.609140 |
| 2 2 | 2 1 | 114 | | 0.266949 |
| 3 3 | 1 1 | 128 | | 0.609140 |
| 3 3 | 2 1 | 129 | | 0.266949 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.066818 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070575 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.067086 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | 8369 | -0.060629 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.061597 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | 8242 | -0.060629 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.061597 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.066818 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.070575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.190610
Printed all double excitations greater than 0.060564
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= 0.333546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264315 7.192387
2 0.319755 8.700964
3 0.333557 9.076535
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.961426417299307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0341 %
Double Excitation Contribution : 8.9659 %
||T1||/||T2|| : 3.1864
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 | | 0.832885 |
| 1 1 | 2 4 | 86 | | -0.330097 |
| 1 1 | 3 4 | 87 | | -0.230884 |
| 1 1 | 4 4 | 88 | | 0.202506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.061637 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.068827 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.085115 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.068827 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.085115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190824
Printed all double excitations greater than 0.059886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2067 %
Double Excitation Contribution : 7.7933 %
||T1||/||T2|| : 3.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.566492 |
| 2 2 | 2 1 | 114 | | 0.336110 |
| 3 3 | 1 1 | 128 | | -0.566492 |
| 3 3 | 2 1 | 129 | | -0.336110 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065248 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067848 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065248 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.067848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.192049
Printed all double excitations greater than 0.055833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8425 %
Double Excitation Contribution : 9.1575 %
||T1||/||T2|| : 3.1496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.609182 |
| 2 2 | 2 1 | 114 | | 0.266970 |
| 3 3 | 1 1 | 128 | | 0.609182 |
| 3 3 | 2 1 | 129 | | 0.266970 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.066752 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070524 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.066999 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | 8369 | -0.060562 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.061544 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | 8242 | -0.060562 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.061544 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.066752 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.070524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.190623
Printed all double excitations greater than 0.060523
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= 0.319755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264346 7.193231
2 0.319756 8.701016
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.975226479203513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0868 %
Double Excitation Contribution : 8.9132 %
||T1||/||T2|| : 3.1968
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 | | 0.833133 |
| 1 1 | 2 4 | 86 | | -0.330193 |
| 1 1 | 3 4 | 87 | | -0.230930 |
| 1 1 | 4 4 | 88 | | 0.202561 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.061494 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.068430 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.084742 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.068430 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.084742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190879
Printed all double excitations greater than 0.059710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2374 %
Double Excitation Contribution : 7.7626 %
||T1||/||T2|| : 3.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.566628 |
| 2 2 | 2 1 | 114 | | 0.336112 |
| 3 3 | 1 1 | 128 | | -0.566628 |
| 3 3 | 2 1 | 129 | | -0.336112 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065017 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067678 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065017 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.067678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.192081
Printed all double excitations greater than 0.055723
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264501 7.197450
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264502 7.197457
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.030481262765989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2847 %
Double Excitation Contribution : 8.7153 %
||T1||/||T2|| : 3.2364
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 | | 0.833924 |
| 1 1 | 2 4 | 86 | | -0.330850 |
| 1 1 | 3 4 | 87 | | -0.230867 |
| 1 1 | 4 4 | 88 | | 0.203033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.060932 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.066940 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.083347 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.066940 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.083347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191086
Printed all double excitations greater than 0.059043
--------------------------
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= 0.316707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2628712089 7.1530894624
2 0.3118145510 8.4849055483
3 0.3170778747 8.6281278728
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.032111740081064
@@ 1 2 -106.983168397997403
@@ 1 3 -106.977905074259169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4324 %
Double Excitation Contribution (+/-): 1.2687 % / 2.2989 %
||T1||/||T2|| : 5.1990
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 | | 0.848929 |
| 1 1 | 2 4 | 86 | | -0.345108 |
| 1 1 | 3 4 | 87 | | -0.235127 |
| 1 1 | 4 4 | 88 | | 0.222459 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.038584 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.043190 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.038584 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.043190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5666 %
Double Excitation Contribution (+/-): 1.0517 % / 1.3817 %
||T1||/||T2|| : 6.3321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.553124 |
| 2 2 | 2 1 | 114 | | 0.363732 |
| 3 3 | 1 1 | 128 | | 0.553124 |
| 3 3 | 2 1 | 129 | | 0.363732 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007153 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006441 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009401 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.010619 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.011015 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006483 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007143 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.012290 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.013072 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.006939 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.006779 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.014062 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014894 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009549 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009986 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007702 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008445 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008202 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009142 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006561 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008472 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009910 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009965 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011655 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.007153 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.008100 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007153 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006441 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009401 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010619 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011015 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006483 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007143 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012290 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013072 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006939 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006779 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014062 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014894 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.009549 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009986 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007702 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008445 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008202 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009142 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006561 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008472 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009910 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009965 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011655 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.007153 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.008100 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012737 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026234 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016159 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016274 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021474 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013086 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008535 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010842 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012967 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027423 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.027137 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.011390 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.026565 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022873 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016617 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.013793 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011587 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012939 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014100 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016671 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.027137 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.011390 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023927 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.017956 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011251 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.013419 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007314 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008390 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008698 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008286 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009827 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.026565 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022873 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.017956 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.011251 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010792 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006243 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016617 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.013793 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.013419 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007314 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006243 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006772 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011587 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012939 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008390 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008698 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014100 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016671 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008286 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009827 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.012737 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.026234 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.016159 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016274 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021474 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.013086 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008535 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010842 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012967 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006832 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007471 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007471 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006832 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007471 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.006240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3919 %
Double Excitation Contribution (+/-): 0.6202 % / 1.9879 %
||T1||/||T2|| : 6.1108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.571057 |
| 2 2 | 2 1 | 114 | | -0.353313 |
| 3 3 | 1 1 | 128 | | 0.571057 |
| 3 3 | 2 1 | 129 | | 0.353313 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007640 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006886 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009864 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.010747 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.011534 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007156 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.012495 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.013967 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007100 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.014185 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.015635 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008875 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.010069 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.007816 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.008835 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008375 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009561 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006570 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008644 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010320 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.010130 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012122 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006751 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.008005 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007640 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006886 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009864 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010747 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011534 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007156 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012495 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013967 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007100 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014185 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015635 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008875 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.010069 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007816 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008835 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008375 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009561 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006570 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008644 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010320 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010130 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012122 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006751 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.008005 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013770 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027837 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017072 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016998 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022352 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013392 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008641 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010807 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012785 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.030243 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.011463 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.029802 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.022248 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.029920 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.013180 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018896 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011647 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.014047 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.014562 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.017471 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.011463 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.029802 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025416 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010488 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.019220 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.006853 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.014344 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.007749 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.009457 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008031 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009732 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.022248 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.029920 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.010488 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.019220 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.010905 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | -0.006462 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.013180 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.018896 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.006853 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.014344 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | -0.006462 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.006975 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011647 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.014047 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.007749 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.009457 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014562 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017471 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008031 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009732 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.013770 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027837 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017072 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016998 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022352 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.013392 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008641 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010807 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012785 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007076 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007726 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007620 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007076 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007620 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197375
Printed all double excitations greater than 0.006460
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= 0.317078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262876 7.153211
2 0.311818 8.484991
3 0.317081 8.628215
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.977901884924989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4324 %
Double Excitation Contribution (+/-): 1.2687 % / 2.2989 %
||T1||/||T2|| : 5.1990
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 | | 0.848929 |
| 1 1 | 2 4 | 86 | | -0.345108 |
| 1 1 | 3 4 | 87 | | -0.235127 |
| 1 1 | 4 4 | 88 | | 0.222459 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.038584 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.043190 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.038584 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.043190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5666 %
Double Excitation Contribution (+/-): 1.0517 % / 1.3817 %
||T1||/||T2|| : 6.3321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.553123 |
| 2 2 | 2 1 | 114 | | 0.363732 |
| 3 3 | 1 1 | 128 | | 0.553123 |
| 3 3 | 2 1 | 129 | | 0.363732 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007153 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006441 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009401 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.010619 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.011016 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006483 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007143 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.012290 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.013072 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.006939 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.006779 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.014062 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014894 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009549 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009986 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007702 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008445 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008202 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009142 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006561 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008472 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009910 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009965 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011655 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.007153 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.008100 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007153 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006441 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009401 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010619 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011016 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006483 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007143 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012290 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013072 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006939 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006779 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014062 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014894 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.009549 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009986 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007702 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008445 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008202 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009142 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006561 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008472 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009910 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009965 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011655 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.007153 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.008100 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012737 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026234 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016159 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016274 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021474 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013086 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008535 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010842 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012967 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027423 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.027137 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.011390 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.026565 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022873 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016617 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.013793 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011587 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012939 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014100 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016671 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.027137 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.011390 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023927 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.017956 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011251 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.013419 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007314 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008390 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008698 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008286 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009827 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.026565 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022873 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.017956 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.011251 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010792 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006243 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016617 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.013793 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.013419 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007314 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006243 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006772 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011587 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012939 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008390 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008698 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014100 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016671 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008286 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009827 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.012737 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.026234 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.016159 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016274 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021474 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.013086 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008535 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010842 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012967 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006832 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007471 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007471 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006832 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007471 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.006240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3919 %
Double Excitation Contribution (+/-): 0.6202 % / 1.9879 %
||T1||/||T2|| : 6.1108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.571057 |
| 2 2 | 2 1 | 114 | | -0.353313 |
| 3 3 | 1 1 | 128 | | 0.571057 |
| 3 3 | 2 1 | 129 | | 0.353313 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007640 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006886 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009864 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.010747 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.011534 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007156 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.012495 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.013967 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | -0.007100 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.014185 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.015635 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008875 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.010069 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.007816 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.008835 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008375 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009561 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006570 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008644 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010320 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.010130 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012122 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006751 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.008005 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007640 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006886 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009864 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010747 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011534 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007156 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012495 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013967 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007100 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014185 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015635 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008875 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.010069 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007816 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008835 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008375 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009561 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006570 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008644 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010320 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010130 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012122 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006751 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.008005 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013770 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027837 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017072 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016998 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022352 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013392 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008641 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010807 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012785 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.030243 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.011463 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.029802 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.022248 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.029920 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.013180 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018896 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011647 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.014047 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.014562 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.017471 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.011463 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.029802 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025416 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010488 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.019220 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.006853 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.014344 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.007749 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.009457 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008031 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009732 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.022248 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.029920 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.010488 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.019220 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.010905 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | -0.006462 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.013180 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.018896 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.006853 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.014344 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | -0.006462 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.006975 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011647 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.014047 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.007749 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.009457 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014562 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017471 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008031 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009732 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.013770 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027837 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.017072 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016998 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022352 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.013392 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008641 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010807 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012785 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007076 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007726 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007620 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007076 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007620 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197375
Printed all double excitations greater than 0.006460
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= 0.311818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262892 7.153653
2 0.311814 8.484884
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.983169180585207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4410 %
Double Excitation Contribution (+/-): 1.2652 % / 2.2938 %
||T1||/||T2|| : 5.2056
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 | | 0.848984 |
| 1 1 | 2 4 | 86 | | -0.345099 |
| 1 1 | 3 4 | 87 | | -0.235114 |
| 1 1 | 4 4 | 88 | | 0.222472 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.038523 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.043125 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.038523 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.043125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5704 %
Double Excitation Contribution (+/-): 1.0497 % / 1.3798 %
||T1||/||T2|| : 6.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.553147 |
| 2 2 | 2 1 | 114 | | 0.363733 |
| 3 3 | 1 1 | 128 | | 0.553147 |
| 3 3 | 2 1 | 129 | | 0.363733 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007149 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006438 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009399 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.010603 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.010999 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006476 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007134 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.012274 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.013056 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.006932 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.006772 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.014049 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014880 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009542 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009978 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007697 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008440 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.008197 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009137 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.006557 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.008470 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009907 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009964 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011653 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.007152 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.008098 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007149 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006438 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009399 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010603 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.010999 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006476 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007134 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012274 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013056 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.006932 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.006772 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.014049 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014880 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.009542 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009978 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007697 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008440 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008197 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009137 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.006557 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008470 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009907 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009964 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011653 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.007152 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.008098 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012716 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026206 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016147 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016268 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021470 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013073 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.008527 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010838 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012965 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.027374 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.027096 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.011372 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.026534 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.022843 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.016599 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.013779 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011581 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012934 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014097 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016668 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.027096 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.011372 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023898 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.017941 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011238 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.013408 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007308 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008388 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008694 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008285 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009825 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.026534 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.022843 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.017941 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.011238 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.010789 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (+) 8630 | 0.006241 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.016599 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.013779 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.013408 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.007308 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (+) 8501 | 0.006241 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.006768 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011581 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012934 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008388 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008694 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014097 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016668 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008285 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009825 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.012716 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.026206 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.016147 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016268 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021470 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.013073 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.008527 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010838 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012965 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006832 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007470 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007470 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006832 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007470 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.006235
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263002 7.156655
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263003 7.156689
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.031979454376000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5262 %
Double Excitation Contribution (+/-): 1.2267 % / 2.2470 %
||T1||/||T2|| : 5.2713
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 | | 0.849276 |
| 1 1 | 2 4 | 86 | | -0.345394 |
| 1 1 | 3 4 | 87 | | -0.234991 |
| 1 1 | 4 4 | 88 | | 0.222795 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.037858 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.042488 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.037858 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.042488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037276
*******************************************************************************
--------------------------
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= 0.339464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2556091324 6.9554783091
2 0.3304533376 8.9920927327
3 0.3391155161 9.2278026004
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.039373816560371
@@ 2 2 -106.964529611360334
@@ 2 3 -106.955867432846517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2663 %
Double Excitation Contribution : 8.7337 %
||T1||/||T2|| : 3.2326
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 | | 0.835223 |
| 1 2 | 2 1 | 62 | | -0.333601 |
| 1 2 | 3 1 | 63 | | -0.217654 |
| 1 2 | 4 1 | 64 | | 0.211399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066528 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.081642 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.074226 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.093625 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.062325 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6349 %
Double Excitation Contribution : 8.3651 %
||T1||/||T2|| : 3.3098
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 | | 0.793666 |
| 2 1 | 2 4 | 47 | | 0.480589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.063227 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.080709 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.061387 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.079400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9216 %
Double Excitation Contribution : 8.0784 %
||T1||/||T2|| : 3.3732
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 | | 0.271270 |
| 1 2 | 2 1 | 62 | | 0.770935 |
| 1 2 | 3 1 | 63 | | -0.394553 |
| 1 2 | 4 1 | 64 | | -0.201280 |
| 1 2 | 6 1 | 66 | | 0.208590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | -0.061468 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.087047 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063148 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.073929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.191751
Printed all double excitations greater than 0.056845
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= 0.339116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255609 6.955473
2 0.330453 8.992087
3 0.339115 9.227789
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.955867947989162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2663 %
Double Excitation Contribution : 8.7337 %
||T1||/||T2|| : 3.2326
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 | | 0.835222 |
| 1 2 | 2 1 | 62 | | -0.333602 |
| 1 2 | 3 1 | 63 | | -0.217654 |
| 1 2 | 4 1 | 64 | | 0.211399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066528 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.081642 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.074226 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.093625 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.062325 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6360 %
Double Excitation Contribution : 8.3640 %
||T1||/||T2|| : 3.3100
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 | | 0.793676 |
| 2 1 | 2 4 | 47 | | 0.480588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.063221 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.080702 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.061382 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.079393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.191453
Printed all double excitations greater than 0.057841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9216 %
Double Excitation Contribution : 8.0784 %
||T1||/||T2|| : 3.3732
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 | | 0.271270 |
| 1 2 | 2 1 | 62 | | 0.770935 |
| 1 2 | 3 1 | 63 | | -0.394554 |
| 1 2 | 4 1 | 64 | | -0.201279 |
| 1 2 | 6 1 | 66 | | 0.208590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | -0.061469 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.087047 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063148 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.073929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.191751
Printed all double excitations greater than 0.056845
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= 0.330453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255621 6.955811
2 0.330464 8.992395
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.964518519961487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2949 %
Double Excitation Contribution : 8.7051 %
||T1||/||T2|| : 3.2384
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 | | 0.835349 |
| 1 2 | 2 1 | 62 | | -0.333658 |
| 1 2 | 3 1 | 63 | | -0.217718 |
| 1 2 | 4 1 | 64 | | 0.211422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066308 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.081432 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.074033 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.093435 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.062216 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191097
Printed all double excitations greater than 0.059009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6622 %
Double Excitation Contribution : 8.3378 %
||T1||/||T2|| : 3.3157
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 | | 0.793824 |
| 2 1 | 2 4 | 47 | | 0.480617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.063029 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.080515 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.061183 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.079203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.191481
Printed all double excitations greater than 0.057750
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255719 6.958480
Converged root to diff. -0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.039263502117407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5169 %
Double Excitation Contribution : 8.4831 %
||T1||/||T2|| : 3.2845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.836393 |
| 1 2 | 2 1 | 62 | | -0.334096 |
| 1 2 | 3 1 | 63 | | -0.217855 |
| 1 2 | 4 1 | 64 | | 0.211653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.064555 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.079793 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.072562 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.091998 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.061376 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
*******************************************************************************
--------------------------
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= 0.335724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2539246219 6.9096404467
2 0.3286873069 8.9440365925
3 0.3359063031 9.1404754720
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.041058327062004
@@ 2 2 -106.966295642070207
@@ 2 3 -106.959076645862822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9095 %
Double Excitation Contribution (+/-): 0.8824 % / 2.2081 %
||T1||/||T2|| : 5.5998
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 | | 0.849493 |
| 1 2 | 2 1 | 62 | | -0.358226 |
| 1 2 | 3 1 | 63 | | -0.215215 |
| 1 2 | 4 1 | 64 | | 0.234119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.037165 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.041484 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | 0.035920 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.046646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9117 %
Double Excitation Contribution (+/-): 0.9813 % / 2.1069 %
||T1||/||T2|| : 5.6018
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 | | 0.804840 |
| 2 1 | 2 4 | 47 | | 0.503785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040071 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.036306 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1608 %
Double Excitation Contribution (+/-): 0.7982 % / 2.0410 %
||T1||/||T2|| : 5.8499
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 | | 0.306490 |
| 1 2 | 2 1 | 62 | | 0.767313 |
| 1 2 | 3 1 | 63 | | -0.405255 |
| 1 2 | 4 1 | 64 | | -0.224678 |
| 1 2 | 6 1 | 66 | | 0.239305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.040714 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.036986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033700
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= 0.335906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253927 6.909692
2 0.328689 8.944088
3 0.335908 9.140523
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.959074898419999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9095 %
Double Excitation Contribution (+/-): 0.8824 % / 2.2081 %
||T1||/||T2|| : 5.5998
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 | | 0.849493 |
| 1 2 | 2 1 | 62 | | -0.358226 |
| 1 2 | 3 1 | 63 | | -0.215214 |
| 1 2 | 4 1 | 64 | | 0.234119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.037165 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.041484 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | 0.035920 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.046646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9117 %
Double Excitation Contribution (+/-): 0.9813 % / 2.1069 %
||T1||/||T2|| : 5.6018
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 | | 0.804840 |
| 2 1 | 2 4 | 47 | | 0.503785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040071 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.036306 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1608 %
Double Excitation Contribution (+/-): 0.7982 % / 2.0410 %
||T1||/||T2|| : 5.8499
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 | | 0.306491 |
| 1 2 | 2 1 | 62 | | 0.767312 |
| 1 2 | 3 1 | 63 | | -0.405255 |
| 1 2 | 4 1 | 64 | | -0.224678 |
| 1 2 | 6 1 | 66 | | 0.239305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.040714 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.036986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033700
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= 0.328689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253942 6.910111
2 0.328703 8.944467
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.966279815209091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9185 %
Double Excitation Contribution (+/-): 0.8794 % / 2.2021 %
||T1||/||T2|| : 5.6082
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 | | 0.849543 |
| 1 2 | 2 1 | 62 | | -0.358233 |
| 1 2 | 3 1 | 63 | | -0.215234 |
| 1 2 | 4 1 | 64 | | 0.234107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.037086 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.041405 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | 0.035838 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.046570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9205 %
Double Excitation Contribution (+/-): 0.9781 % / 2.1013 %
||T1||/||T2|| : 5.6101
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 | | 0.804908 |
| 2 1 | 2 4 | 47 | | 0.503787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.039994 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.036229 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035097
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253990 6.911413
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.040993197701042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0105 %
Double Excitation Contribution (+/-): 0.8471 % / 2.1424 %
||T1||/||T2|| : 5.6965
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 | | 0.849832 |
| 1 2 | 2 1 | 62 | | -0.358592 |
| 1 2 | 3 1 | 63 | | -0.215146 |
| 1 2 | 4 1 | 64 | | 0.234427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.036178 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.040554 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | 0.035049 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.045809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034580
*******************************************************************************
--------------------------
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= 0.339464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2556091324 6.9554783091
2 0.3304533376 8.9920927327
3 0.3391155161 9.2278026004
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.039373816560357
@@ 3 2 -106.964529611360319
@@ 3 3 -106.955867432846517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2663 %
Double Excitation Contribution : 8.7337 %
||T1||/||T2|| : 3.2326
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 | | 0.835223 |
| 1 3 | 2 1 | 68 | | -0.333601 |
| 1 3 | 3 1 | 69 | | -0.217654 |
| 1 3 | 4 1 | 70 | | 0.211399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.074226 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.093625 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.062325 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064786 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066528 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.081642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6349 %
Double Excitation Contribution : 8.3651 %
||T1||/||T2|| : 3.3098
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 | | 0.793666 |
| 3 1 | 2 4 | 47 | | 0.480589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.061387 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.079400 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.063227 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.080709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9216 %
Double Excitation Contribution : 8.0784 %
||T1||/||T2|| : 3.3732
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 | | 0.271270 |
| 1 3 | 2 1 | 68 | | 0.770935 |
| 1 3 | 3 1 | 69 | | -0.394553 |
| 1 3 | 4 1 | 70 | | -0.201280 |
| 1 3 | 6 1 | 72 | | 0.208590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.073929 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | -0.061468 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.087047 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.191751
Printed all double excitations greater than 0.056845
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= 0.339116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255609 6.955473
2 0.330453 8.992087
3 0.339115 9.227789
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.955867947989162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2663 %
Double Excitation Contribution : 8.7337 %
||T1||/||T2|| : 3.2326
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 | | 0.835222 |
| 1 3 | 2 1 | 68 | | -0.333602 |
| 1 3 | 3 1 | 69 | | -0.217654 |
| 1 3 | 4 1 | 70 | | 0.211399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.074226 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.093625 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.062325 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064786 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066528 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.081642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6360 %
Double Excitation Contribution : 8.3640 %
||T1||/||T2|| : 3.3100
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 | | 0.793676 |
| 3 1 | 2 4 | 47 | | 0.480588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.061382 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.079393 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.063221 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.080702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.191453
Printed all double excitations greater than 0.057841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9216 %
Double Excitation Contribution : 8.0784 %
||T1||/||T2|| : 3.3732
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 | | 0.271270 |
| 1 3 | 2 1 | 68 | | 0.770935 |
| 1 3 | 3 1 | 69 | | -0.394554 |
| 1 3 | 4 1 | 70 | | -0.201279 |
| 1 3 | 6 1 | 72 | | 0.208590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.073929 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | -0.061469 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.087047 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.191751
Printed all double excitations greater than 0.056845
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= 0.330453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255621 6.955811
2 0.330464 8.992395
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.964518519961487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2949 %
Double Excitation Contribution : 8.7051 %
||T1||/||T2|| : 3.2384
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 | | 0.835349 |
| 1 3 | 2 1 | 68 | | -0.333658 |
| 1 3 | 3 1 | 69 | | -0.217718 |
| 1 3 | 4 1 | 70 | | 0.211422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.074033 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.093435 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.062216 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064785 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066308 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.081432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191097
Printed all double excitations greater than 0.059009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6622 %
Double Excitation Contribution : 8.3378 %
||T1||/||T2|| : 3.3157
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 | | 0.793824 |
| 3 1 | 2 4 | 47 | | 0.480617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.061183 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.079203 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.063029 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.080515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.191481
Printed all double excitations greater than 0.057750
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255719 6.958480
Converged root to diff. -0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.039263502117407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5169 %
Double Excitation Contribution : 8.4831 %
||T1||/||T2|| : 3.2845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.836393 |
| 1 3 | 2 1 | 68 | | -0.334096 |
| 1 3 | 3 1 | 69 | | -0.217855 |
| 1 3 | 4 1 | 70 | | 0.211653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.072562 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.091998 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.061376 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064727 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.064555 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.079793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.191329
Printed all double excitations greater than 0.058251
*******************************************************************************
--------------------------
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= 0.335724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2539246219 6.9096404467
2 0.3286873069 8.9440365925
3 0.3359063031 9.1404754720
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.041058327062004
@@ 3 2 -106.966295642070207
@@ 3 3 -106.959076645862822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9095 %
Double Excitation Contribution (+/-): 0.8824 % / 2.2081 %
||T1||/||T2|| : 5.5998
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 | | 0.849493 |
| 1 3 | 2 1 | 68 | | -0.358226 |
| 1 3 | 3 1 | 69 | | -0.215215 |
| 1 3 | 4 1 | 70 | | 0.234119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | 0.035920 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.046646 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.041484 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.037165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9117 %
Double Excitation Contribution (+/-): 0.9813 % / 2.1069 %
||T1||/||T2|| : 5.6018
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 | | 0.804840 |
| 3 1 | 2 4 | 47 | | 0.503785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040171 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040071 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.036306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1608 %
Double Excitation Contribution (+/-): 0.7982 % / 2.0410 %
||T1||/||T2|| : 5.8499
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 | | 0.306490 |
| 1 3 | 2 1 | 68 | | 0.767313 |
| 1 3 | 3 1 | 69 | | -0.405255 |
| 1 3 | 4 1 | 70 | | -0.224678 |
| 1 3 | 6 1 | 72 | | 0.239305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.036986 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.040714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033700
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= 0.335906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253927 6.909692
2 0.328689 8.944088
3 0.335908 9.140523
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.959074898419999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9095 %
Double Excitation Contribution (+/-): 0.8824 % / 2.2081 %
||T1||/||T2|| : 5.5998
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 | | 0.849493 |
| 1 3 | 2 1 | 68 | | -0.358226 |
| 1 3 | 3 1 | 69 | | -0.215214 |
| 1 3 | 4 1 | 70 | | 0.234119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | 0.035920 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.046646 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.041484 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.037165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9117 %
Double Excitation Contribution (+/-): 0.9813 % / 2.1069 %
||T1||/||T2|| : 5.6018
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 | | 0.804840 |
| 3 1 | 2 4 | 47 | | 0.503785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040171 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.040071 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.036306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1608 %
Double Excitation Contribution (+/-): 0.7982 % / 2.0410 %
||T1||/||T2|| : 5.8499
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 | | 0.306491 |
| 1 3 | 2 1 | 68 | | 0.767312 |
| 1 3 | 3 1 | 69 | | -0.405255 |
| 1 3 | 4 1 | 70 | | -0.224678 |
| 1 3 | 6 1 | 72 | | 0.239305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.036986 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.040714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033700
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= 0.328689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253942 6.910111
2 0.328703 8.944467
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.966279815209077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9185 %
Double Excitation Contribution (+/-): 0.8794 % / 2.2021 %
||T1||/||T2|| : 5.6082
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 | | 0.849543 |
| 1 3 | 2 1 | 68 | | -0.358233 |
| 1 3 | 3 1 | 69 | | -0.215234 |
| 1 3 | 4 1 | 70 | | 0.234107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | 0.035838 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.046570 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.041405 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.037086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9205 %
Double Excitation Contribution (+/-): 0.9781 % / 2.1013 %
||T1||/||T2|| : 5.6101
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 | | 0.804908 |
| 3 1 | 2 4 | 47 | | 0.503787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.040093 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.039994 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.036229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035097
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253990 6.911413
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.040993197701042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0105 %
Double Excitation Contribution (+/-): 0.8471 % / 2.1424 %
||T1||/||T2|| : 5.6965
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 | | 0.849832 |
| 1 3 | 2 1 | 68 | | -0.358592 |
| 1 3 | 3 1 | 69 | | -0.215146 |
| 1 3 | 4 1 | 70 | | 0.234427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | 0.035049 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.045809 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.040554 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.036178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034580
*******************************************************************************
--------------------------
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= 0.401679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3197199521 8.7000224560
2 0.3211228761 8.7381979592
3 0.4007712934 10.9055416439
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.975262996861701
@@ 4 2 -106.973860072888797
@@ 4 3 -106.894211655594049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6513 %
Double Excitation Contribution : 8.3487 %
||T1||/||T2|| : 3.3133
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 | | 0.564805 |
| 2 3 | 2 1 | 41 | | 0.335057 |
| 3 2 | 1 1 | 25 | | 0.564805 |
| 3 2 | 2 1 | 26 | | 0.335056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.062768 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.062768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.191469
Printed all double excitations greater than 0.057788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8613 %
Double Excitation Contribution : 8.1387 %
||T1||/||T2|| : 3.3596
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 | | -0.567058 |
| 2 3 | 2 1 | 41 | | -0.333351 |
| 3 2 | 1 1 | 25 | | 0.567060 |
| 3 2 | 2 1 | 26 | | 0.333353 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.062439 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.062438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.191689
Printed all double excitations greater than 0.057057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6798 %
Double Excitation Contribution : 8.3202 %
||T1||/||T2|| : 3.3195
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 | | -0.358389 |
| 2 3 | 2 1 | 41 | | 0.548646 |
| 3 2 | 1 1 | 25 | | -0.358472 |
| 3 2 | 2 1 | 26 | | 0.548773 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.058923 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.058936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057690
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= 0.400771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319720 8.700010
2 0.321124 8.738226
3 0.400770 10.905513
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.894212711383503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6513 %
Double Excitation Contribution : 8.3487 %
||T1||/||T2|| : 3.3133
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 | | 0.564806 |
| 2 3 | 2 1 | 41 | | 0.335054 |
| 3 2 | 1 1 | 25 | | 0.564806 |
| 3 2 | 2 1 | 26 | | 0.335054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.062768 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.062768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.191469
Printed all double excitations greater than 0.057788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8638 %
Double Excitation Contribution : 8.1362 %
||T1||/||T2|| : 3.3602
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 | | -0.567078 |
| 2 3 | 2 1 | 41 | | -0.333342 |
| 3 2 | 1 1 | 25 | | 0.567079 |
| 3 2 | 2 1 | 26 | | 0.333342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.062428 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.062428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6798 %
Double Excitation Contribution : 8.3202 %
||T1||/||T2|| : 3.3195
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 | | -0.358386 |
| 2 3 | 2 1 | 41 | | 0.548648 |
| 3 2 | 1 1 | 25 | | -0.358468 |
| 3 2 | 2 1 | 26 | | 0.548775 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.058923 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.058936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057690
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= 0.321124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319758 8.701054
2 0.321150 8.738930
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.973833186206946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8564 %
Double Excitation Contribution : 8.1436 %
||T1||/||T2|| : 3.3585
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 | | 0.565554 |
| 2 3 | 2 1 | 41 | | 0.335282 |
| 3 2 | 1 1 | 25 | | 0.565554 |
| 3 2 | 2 1 | 26 | | 0.335282 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.061781 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.061781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.191684
Printed all double excitations greater than 0.057074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0720 %
Double Excitation Contribution : 7.9280 %
||T1||/||T2|| : 3.4079
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 | | -0.567828 |
| 2 3 | 2 1 | 41 | | -0.333557 |
| 3 2 | 1 1 | 25 | | 0.567828 |
| 3 2 | 2 1 | 26 | | 0.333557 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.061441 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.061441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.191908
Printed all double excitations greater than 0.056313
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319757 8.701044
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.975225451796689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8595 %
Double Excitation Contribution : 8.1405 %
||T1||/||T2|| : 3.3592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.565558 |
| 2 3 | 2 1 | 41 | | 0.335290 |
| 3 2 | 1 1 | 25 | | 0.565558 |
| 3 2 | 2 1 | 26 | | 0.335290 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.061762 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.061762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.191687
Printed all double excitations greater than 0.057063
*******************************************************************************
--------------------------
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= 0.400203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3170870369 8.6283771901
2 0.3208333932 8.7303207293
3 0.3996185175 10.8741730173
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.977895912017757
@@ 4 2 -106.974149555770396
@@ 4 3 -106.895364431447831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3128 %
Double Excitation Contribution (+/-): 0.6403 % / 2.0469 %
||T1||/||T2|| : 6.0178
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 | | 0.570897 |
| 2 3 | 2 1 | 41 | | 0.353119 |
| 3 2 | 1 1 | 25 | | 0.570897 |
| 3 2 | 2 1 | 26 | | 0.353119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007084 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007084 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007634 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007738 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007738 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007634 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007696 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006918 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009872 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016426 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023562 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031321 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019627 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017263 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022368 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007313 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007235 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009007 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010192 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007564 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012220 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010737 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015285 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006987 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010993 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007817 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009299 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008053 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009755 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011104 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011858 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012810 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014278 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014448 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015881 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007917 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008930 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008453 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009640 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008671 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010350 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010147 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012143 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.017263 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022368 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006763 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008019 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011876 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007564 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012220 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015285 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010993 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009299 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009755 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014882 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.011876 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021241 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022845 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027600 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013511 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017028 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011765 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014010 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014608 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017554 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006614 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006763 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008019 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007696 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014882 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021241 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027600 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017028 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009015 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013792 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.017875 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012325 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.011090 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012803 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011104 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011858 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012810 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014278 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014448 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015881 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007917 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008930 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008453 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009640 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008671 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010350 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010147 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012143 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009015 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013792 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017875 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012325 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.011090 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012803 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006918 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009872 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.014010 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017554 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016426 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023562 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031321 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019627 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007313 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007235 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009007 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010192 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006614 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022845 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010737 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011765 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007817 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013511 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006987 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014608 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.006557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1889 %
Double Excitation Contribution (+/-): 0.6756 % / 2.1355 %
||T1||/||T2|| : 5.8799
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 | | -0.582376 |
| 2 3 | 2 1 | 41 | | -0.343525 |
| 3 2 | 1 1 | 25 | | 0.582376 |
| 3 2 | 2 1 | 26 | | 0.343525 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007251 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007251 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007822 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007822 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007822 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007822 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007872 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007075 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010072 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017578 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024647 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032362 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020278 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017717 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022901 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007168 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007056 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008812 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009949 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007459 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012122 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010982 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015002 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007208 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010882 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008103 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009075 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008122 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009366 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011380 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.012132 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013111 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.014626 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.014765 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.016214 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.008095 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.009120 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008608 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009828 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008860 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010566 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010334 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012370 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.017717 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.022901 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007792 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012603 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007459 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.012122 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015002 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010882 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.009075 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009366 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015307 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012603 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021819 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023964 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028302 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014168 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017431 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.012336 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014279 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015195 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017857 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007792 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007872 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015307 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021819 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.028302 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.017431 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.010287 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014410 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018000 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012364 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010966 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012550 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011380 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012132 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013111 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014626 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014765 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016214 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008095 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009120 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008608 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009828 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008860 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010566 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010334 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012370 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010287 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014410 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.018000 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012364 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010966 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012550 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007075 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010072 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.014279 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017857 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.017578 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024647 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.032362 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.020278 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007168 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007056 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008812 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009949 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.023964 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010982 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.012336 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.008103 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014168 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007208 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015195 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.006707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0198 %
Double Excitation Contribution (+/-): 0.8353 % / 2.1450 %
||T1||/||T2|| : 5.7056
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 | | -0.383152 |
| 2 3 | 2 1 | 41 | | 0.552135 |
| 3 2 | 1 1 | 25 | | -0.383151 |
| 3 2 | 2 1 | 26 | | 0.552133 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007362 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007482 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007482 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007362 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011648 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016836 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.022406 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.013168 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011318 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015954 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009539 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.010150 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.011361 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011454 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.012811 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.013793 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.015581 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.015530 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.019245 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.022446 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.025690 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009720 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.016491 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011487 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013894 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013552 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016441 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.007693 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007814 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007983 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010109 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011116 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009593 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010371 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007626 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007825 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011318 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.015954 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007307 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.010198 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.012208 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027734 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.015530 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019245 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.025690 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.016491 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013894 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016441 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010731 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027734 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015828 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.019111 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.020201 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.013403 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011345 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007694 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008978 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010744 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012794 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.007211 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.008290 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008556 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009759 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.008021 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009686 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.010198 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.012208 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.010731 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015828 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.020201 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.011345 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009539 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016210 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021823 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.029401 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.018876 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016902 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021129 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007814 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.007983 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010109 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.011116 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009593 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010371 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007626 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007825 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007307 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016210 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021823 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.029401 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.018876 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016902 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021129 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008978 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.012794 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011649 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016837 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022406 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.013168 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.010150 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.011361 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011455 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012811 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.013793 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.015581 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.007211 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.008290 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008556 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009759 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.008021 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009687 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.019111 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.022446 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007694 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011487 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013403 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009720 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.010744 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013552 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.007694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.006905
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= 0.399619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317082 8.628230
2 0.320828 8.730173
3 0.399613 10.874015
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.895370239388043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3128 %
Double Excitation Contribution (+/-): 0.6403 % / 2.0469 %
||T1||/||T2|| : 6.0177
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 | | 0.570901 |
| 2 3 | 2 1 | 41 | | 0.353114 |
| 3 2 | 1 1 | 25 | | 0.570901 |
| 3 2 | 2 1 | 26 | | 0.353114 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007084 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007084 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007634 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007738 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007738 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007634 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007696 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006919 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009872 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016426 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023562 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031321 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019628 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017263 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022368 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007313 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007235 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009007 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010192 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007564 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012220 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010737 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015285 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006987 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010993 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007817 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009299 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008053 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009754 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011104 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011858 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012811 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014278 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014448 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015881 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007917 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008930 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008453 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009640 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008671 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010350 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010147 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012143 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.017263 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022368 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006763 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008019 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011876 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007564 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012220 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015285 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010993 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009299 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009754 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014882 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.011876 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021241 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022845 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027600 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013511 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017028 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011765 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014010 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014608 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017554 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006614 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006763 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008019 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007696 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014882 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021241 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027600 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.017028 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009015 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013792 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.017875 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012324 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.011090 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012803 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011104 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011858 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012811 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014278 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014448 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015881 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007917 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008930 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008453 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009640 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008671 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010350 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010147 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012143 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009015 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013792 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017875 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012324 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.011090 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012803 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006919 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009872 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.014010 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017554 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016426 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023562 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031321 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019628 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007313 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007235 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009007 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010192 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006614 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022845 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010737 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011765 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007817 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013511 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006987 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014608 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.006557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1889 %
Double Excitation Contribution (+/-): 0.6756 % / 2.1355 %
||T1||/||T2|| : 5.8799
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 | | -0.582376 |
| 2 3 | 2 1 | 41 | | -0.343525 |
| 3 2 | 1 1 | 25 | | 0.582376 |
| 3 2 | 2 1 | 26 | | 0.343525 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007251 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007251 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007822 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007822 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007822 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007822 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007872 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007075 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010072 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017578 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024647 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032362 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.020278 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017717 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022901 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007168 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007056 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008812 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009949 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007459 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012122 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010982 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015002 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007208 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010882 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008103 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009075 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008122 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009366 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011380 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.012132 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013111 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.014626 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.014765 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.016214 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.008095 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.009120 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008608 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009828 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008860 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010566 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010334 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012370 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.017717 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.022901 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007792 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012603 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007459 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.012122 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015002 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010882 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.009075 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009366 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015307 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012603 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021819 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023964 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028302 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.014168 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017431 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.012336 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014279 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015195 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017857 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007792 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007872 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015307 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021819 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.028302 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.017431 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.010287 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014410 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018000 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012364 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010966 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012550 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011380 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012132 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013111 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014626 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014765 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016214 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008095 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009120 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008608 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009828 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008860 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010566 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010334 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012370 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010287 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014410 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.018000 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012364 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010966 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012550 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007075 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010072 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.014279 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017857 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.017578 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024647 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.032362 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.020278 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007168 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007056 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008812 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009949 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.023964 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010982 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.012336 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.008103 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.014168 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007208 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015195 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.006707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0198 %
Double Excitation Contribution (+/-): 0.8353 % / 2.1450 %
||T1||/||T2|| : 5.7056
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 | | -0.383146 |
| 2 3 | 2 1 | 41 | | 0.552139 |
| 3 2 | 1 1 | 25 | | -0.383145 |
| 3 2 | 2 1 | 26 | | 0.552137 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007362 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007482 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007482 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007362 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011648 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016836 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.022406 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.013168 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011318 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015954 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009539 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.010150 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.011361 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011455 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.012811 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.013793 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.015581 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.015530 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.019245 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.022446 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.025690 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009720 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.016491 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011487 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013894 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013552 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016441 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.007694 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007814 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007983 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010109 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011116 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009593 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010371 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007626 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007825 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011318 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.015954 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007307 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.010198 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.012208 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027734 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.015530 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019245 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.025690 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.016491 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013894 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016441 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010731 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027734 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015828 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.019111 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.020201 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.013403 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011345 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007694 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008978 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010744 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012794 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.007211 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.008290 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008556 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009759 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.008021 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009687 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.010198 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.012208 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.010731 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015828 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.020201 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.011345 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009539 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016211 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021824 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.029401 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.018876 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016902 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021129 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007814 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.007983 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010109 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.011116 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009593 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010371 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007626 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007825 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007307 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016211 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021823 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.029401 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.018876 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016902 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021129 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008978 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.012794 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011648 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016836 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022406 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.013168 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.010150 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.011361 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011455 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012811 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.013793 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.015581 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.007211 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.008290 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008556 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009759 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.008021 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009687 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.019111 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.022446 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007694 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011487 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013403 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.009720 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.010744 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013552 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.007694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.006905
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= 0.320828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317082 8.628235
2 0.320848 8.730718
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.974134963322456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3882 %
Double Excitation Contribution (+/-): 0.6213 % / 1.9905 %
||T1||/||T2|| : 6.1064
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 | | 0.571133 |
| 2 3 | 2 1 | 41 | | 0.353211 |
| 3 2 | 1 1 | 25 | | 0.571133 |
| 3 2 | 2 1 | 26 | | 0.353211 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007078 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007078 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007622 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007728 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007728 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007622 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007644 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006888 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009866 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015955 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023015 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.030800 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019319 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017160 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022322 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007160 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007104 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008878 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010071 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007283 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011916 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010499 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015006 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006859 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010823 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007751 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009232 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008030 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009730 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.010766 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011552 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012515 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.013987 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014201 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015651 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007823 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008842 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008381 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009568 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008647 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010324 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010133 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012127 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.017160 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022322 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006749 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008004 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011489 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007283 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011916 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015006 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010823 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009232 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009730 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014343 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.011489 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020622 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022284 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027023 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013200 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016687 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011654 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013899 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014566 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017510 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006570 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006749 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008004 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007644 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014343 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.020622 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027023 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.016687 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008761 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013512 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.017614 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012166 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.011028 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012777 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.010766 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011552 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012515 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013987 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014201 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015651 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007823 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008842 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008381 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009568 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008647 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010324 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010133 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012127 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008761 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013512 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017614 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012166 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.011028 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012777 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006888 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009866 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013899 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017510 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015955 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023015 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030800 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019319 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007160 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007104 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.008878 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010071 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006570 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022284 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010499 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011654 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007751 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013200 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006859 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014566 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197371
Printed all double excitations greater than 0.006464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2661 %
Double Excitation Contribution (+/-): 0.6552 % / 2.0788 %
||T1||/||T2|| : 5.9647
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 | | -0.582763 |
| 2 3 | 2 1 | 41 | | -0.343456 |
| 3 2 | 1 1 | 25 | | 0.582763 |
| 3 2 | 2 1 | 26 | | 0.343456 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007247 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007247 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007811 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007811 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007811 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007811 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007822 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007048 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010072 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017157 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024115 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031839 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019967 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017612 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022863 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007011 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006920 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008679 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009824 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007192 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011841 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010734 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.014733 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.007080 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010720 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008030 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009005 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008093 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009343 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011031 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.011817 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.012802 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.014325 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.014511 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.015978 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.007999 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.009030 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008535 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009756 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008839 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010543 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010324 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012357 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.017612 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.022863 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007774 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012199 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007192 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011841 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.014733 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010720 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.009005 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009343 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014766 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.012199 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021200 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023384 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027725 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013845 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.017087 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.012221 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.014167 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015156 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017820 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007774 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007822 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.014766 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021200 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.027725 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.017087 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.010107 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014160 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.017741 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.012210 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010901 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012522 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011031 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011817 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012802 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014325 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014511 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015978 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007999 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009030 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008535 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009756 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008839 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010543 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010324 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012357 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010107 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014160 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017741 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012210 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.010901 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012522 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007048 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010072 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.014167 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017820 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.017157 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024115 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.031839 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.019967 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007011 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.006920 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008679 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009824 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.023384 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010734 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.012221 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.008030 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013845 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.007080 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015156 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.006614
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317078 8.628137
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.977904750536240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3912 %
Double Excitation Contribution (+/-): 0.6204 % / 1.9884 %
||T1||/||T2|| : 6.1100
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 | | 0.571149 |
| 2 3 | 2 1 | 41 | | 0.353210 |
| 3 2 | 1 1 | 25 | | 0.571149 |
| 3 2 | 2 1 | 26 | | 0.353210 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007077 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007077 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007621 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007727 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007727 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007621 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007641 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006886 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009864 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.015934 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022987 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.030773 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.019307 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017157 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022320 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007155 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007100 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008873 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010067 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.007279 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011910 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.010489 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.015000 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006854 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010819 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007749 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009231 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.008029 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009731 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.010752 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011538 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012500 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.013971 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.014189 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015639 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007818 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008837 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008375 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009562 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008645 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010321 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010131 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012124 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.017157 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022320 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006749 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008004 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011472 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007279 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011910 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015000 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010819 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009231 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009731 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014323 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.011472 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020600 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022258 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.026999 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013187 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016676 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011651 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013895 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014564 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017508 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006569 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006749 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008004 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007641 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014323 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.020600 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.026999 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.016676 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008756 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013503 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.017606 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012160 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.011029 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012778 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.010752 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011538 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012500 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013971 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.014189 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015639 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007818 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008837 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008375 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009562 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008645 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010321 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010131 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012124 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.008756 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013503 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.017606 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012160 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.011029 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012778 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006886 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009864 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013895 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017508 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.015934 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.022987 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.030773 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019307 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007155 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007100 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.008873 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010067 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006569 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022258 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.010489 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011651 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007749 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.013187 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006854 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014564 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.006461
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9748603875
Total MP2 energy: -107.2861919523
Total CC2 energy: -107.2902732765
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2286088 | 6.22076 | 50173.842 | 92.20 |
| ^1A1 | 2 | 0.2907598 | 7.91198 | 63814.391 | 92.70 |
| ^1A1 | 3 | 0.2972442 | 8.08843 | 65237.557 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2277497 | 6.19739 | 49985.289 | 96.86 |
| ^3A1 | 2 | 0.2852616 | 7.76236 | 62607.692 | 97.54 |
| ^3A1 | 3 | 0.2891744 | 7.86884 | 63466.446 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2246314 | 6.11253 | 49300.889 | 92.19 |
| ^1B1 | 2 | 0.2960511 | 8.05596 | 64975.703 | 92.31 |
| ^1B1 | 3 | 0.3073692 | 8.36394 | 67459.749 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2240733 | 6.09734 | 49178.400 | 97.18 |
| ^3B1 | 2 | 0.2949757 | 8.02670 | 64739.689 | 97.02 |
| ^3B1 | 3 | 0.3049495 | 8.29810 | 66928.681 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2246314 | 6.11253 | 49300.889 | 92.19 |
| ^1B2 | 2 | 0.2960511 | 8.05596 | 64975.703 | 92.31 |
| ^1B2 | 3 | 0.3073692 | 8.36394 | 67459.749 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2240733 | 6.09734 | 49178.400 | 97.18 |
| ^3B2 | 2 | 0.2949757 | 8.02670 | 64739.689 | 97.02 |
| ^3B2 | 3 | 0.3049495 | 8.29810 | 66928.681 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2907595 | 7.91197 | 63814.332 | 92.32 |
| ^1A2 | 2 | 0.2920178 | 7.94621 | 64090.494 | 92.58 |
| ^1A2 | 3 | 0.3670487 | 9.98790 | 80557.884 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2891768 | 7.86890 | 63466.971 | 97.38 |
| ^3A2 | 2 | 0.2917045 | 7.93768 | 64021.728 | 97.25 |
| ^3A2 | 3 | 0.3660503 | 9.96074 | 80338.761 | 97.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0616644304
2 ^1A1 -106.9995135123
3 ^1A1 -106.9930290920
1 ^3A1 -107.0625235419
2 ^3A1 -107.0050116398
3 ^3A1 -107.0010988670
1 ^1B1 -107.0656418966
2 ^1B1 -106.9942221881
3 ^1B1 -106.9829040411
1 ^3B1 -107.0661999951
2 ^3B1 -106.9952975443
3 ^3B1 -106.9853237644
1 ^1B2 -107.0656418966
2 ^1B2 -106.9942221881
3 ^1B2 -106.9829040411
1 ^3B2 -107.0661999951
2 ^3B2 -106.9952975443
3 ^3B2 -106.9853237644
1 ^1A2 -106.9995137854
2 ^1A2 -106.9982554964
3 ^1A2 -106.9232245451
1 ^3A2 -107.0010964771
2 ^3A2 -106.9985688186
3 ^3A2 -106.9242229435
Total SCF energy: -106.9748603875
Total RSTAR energy: -107.2902732765
Total CCSD energy: -107.2862008767
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2686591 | 7.31059 | 58963.850 | 95.38 |
| ^1A1 | 2 | 0.3202222 | 8.71369 | 70280.649 | 95.32 |
| ^1A1 | 3 | 0.3368994 | 9.16750 | 73940.877 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2666325 | 7.25544 | 58519.061 | 98.35 |
| ^3A1 | 2 | 0.3105190 | 8.44965 | 68151.038 | 98.63 |
| ^3A1 | 3 | 0.3167068 | 8.61803 | 69509.104 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2577161 | 7.01281 | 56562.156 | 95.17 |
| ^1B1 | 2 | 0.3329124 | 9.05901 | 73065.834 | 95.43 |
| ^1B1 | 3 | 0.3394643 | 9.23729 | 74503.799 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2550667 | 6.94072 | 55980.675 | 98.42 |
| ^3B1 | 2 | 0.3305207 | 8.99393 | 72540.910 | 98.44 |
| ^3B1 | 3 | 0.3357243 | 9.13552 | 73682.964 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2577161 | 7.01281 | 56562.156 | 95.17 |
| ^1B2 | 2 | 0.3329124 | 9.05901 | 73065.834 | 95.43 |
| ^1B2 | 3 | 0.3394643 | 9.23729 | 74503.799 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2550667 | 6.94072 | 55980.675 | 98.42 |
| ^3B2 | 2 | 0.3305207 | 8.99393 | 72540.910 | 98.44 |
| ^3B2 | 3 | 0.3357243 | 9.13552 | 73682.964 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3202230 | 8.71371 | 70280.829 | 95.14 |
| ^1A2 | 2 | 0.3215334 | 8.74937 | 70568.424 | 95.39 |
| ^1A2 | 3 | 0.4016791 | 10.93024 | 88158.374 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3167047 | 8.61797 | 69508.640 | 98.54 |
| ^3A2 | 2 | 0.3210368 | 8.73585 | 70459.423 | 98.46 |
| ^3A2 | 3 | 0.4002029 | 10.89008 | 87834.389 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0175418070
2 ^1A1 -106.9659786768
3 ^1A1 -106.9493014494
1 ^3A1 -107.0195684119
2 ^3A1 -106.9756818949
3 ^3A1 -106.9694940938
1 ^1B1 -107.0284847281
2 ^1B1 -106.9532884404
3 ^1B1 -106.9467365894
1 ^3B1 -107.0311341507
2 ^3B1 -106.9556801674
3 ^3B1 -106.9504765861
1 ^1B2 -107.0284847281
2 ^1B2 -106.9532884404
3 ^1B2 -106.9467365894
1 ^3B2 -107.0311341507
2 ^3B2 -106.9556801674
3 ^3B2 -106.9504765861
1 ^1A2 -106.9659778539
2 ^1A2 -106.9646674760
3 ^1A2 -106.8845217639
1 ^3A2 -106.9694962055
2 ^3A2 -106.9651641226
3 ^3A2 -106.8859979498
Total SCF energy: -106.9748603875
Total RSTAR energy: -107.2862008767
Total CC3 energy: -107.2949829490
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2645017 | 7.19746 | 58051.410 | 91.28 |
| ^1A1 | 2 | 0.3197565 | 8.70102 | 70178.433 | 92.24 |
| ^1A1 | 3 | 0.3335565 | 9.07653 | 73207.196 | 90.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2630035 | 7.15669 | 57722.594 | 96.53 |
| ^3A1 | 2 | 0.3118138 | 8.48488 | 68435.211 | 97.57 |
| ^3A1 | 3 | 0.3170811 | 8.62821 | 69591.249 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2557194 | 6.95848 | 56123.931 | 91.52 |
| ^1B1 | 2 | 0.3304644 | 8.99239 | 72528.558 | 91.66 |
| ^1B1 | 3 | 0.3391150 | 9.22779 | 74427.139 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2539898 | 6.91141 | 55744.307 | 97.01 |
| ^3B1 | 2 | 0.3287031 | 8.94447 | 72141.998 | 96.92 |
| ^3B1 | 3 | 0.3359081 | 9.14052 | 73723.295 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2557194 | 6.95848 | 56123.931 | 91.52 |
| ^1B2 | 2 | 0.3304644 | 8.99239 | 72528.558 | 91.66 |
| ^1B2 | 3 | 0.3391150 | 9.22779 | 74427.139 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2539898 | 6.91141 | 55744.307 | 97.01 |
| ^3B2 | 2 | 0.3287031 | 8.94447 | 72141.998 | 96.92 |
| ^3B2 | 3 | 0.3359081 | 9.14052 | 73723.295 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3197575 | 8.70104 | 70178.658 | 91.86 |
| ^1A2 | 2 | 0.3211498 | 8.73893 | 70484.225 | 92.07 |
| ^1A2 | 3 | 0.4007702 | 10.90551 | 87958.899 | 91.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3170782 | 8.62814 | 69590.620 | 97.39 |
| ^3A2 | 2 | 0.3208480 | 8.73072 | 70417.993 | 97.27 |
| ^3A2 | 3 | 0.3996127 | 10.87401 | 87704.851 | 97.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0304812628
2 ^1A1 -106.9752264792
3 ^1A1 -106.9614264173
1 ^3A1 -107.0319794544
2 ^3A1 -106.9831691806
3 ^3A1 -106.9779018849
1 ^1B1 -107.0392635021
2 ^1B1 -106.9645185200
3 ^1B1 -106.9558679480
1 ^3B1 -107.0409931977
2 ^3B1 -106.9662798152
3 ^3B1 -106.9590748984
1 ^1B2 -107.0392635021
2 ^1B2 -106.9645185200
3 ^1B2 -106.9558679480
1 ^3B2 -107.0409931977
2 ^3B2 -106.9662798152
3 ^3B2 -106.9590748984
1 ^1A2 -106.9752254518
2 ^1A2 -106.9738331862
3 ^1A2 -106.8942127114
1 ^3A2 -106.9779047505
2 ^3A2 -106.9741349633
3 ^3A2 -106.8953702394
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15339.775 1582.185
Date and time (Linux) : Wed Oct 9 17:15:43 2019
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 15 minutes 42 seconds
Total wall time used in DALTON: 26 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 17:15:43 2019
Host name : nazare040.cluster
Reference in New Issue Copy Permalink