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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 17:13:12 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
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
.FREEZE
2 0
*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 1.10 seconds
Total CPU time used in HERMIT: 1.14 seconds
Total wall time used in HERMIT: 0.20 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 17:13:12 2019
Host name : nazare072.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
-Implicit frozen core calculation
-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 : 0.562 0.079
.-----------------------------------.
| --- 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 17:13:12 2019
Host name : nazare072.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 : 0.64 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:13:12 2019
Host name : nazare072.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1194
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4150
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.2533007720573295
Iter. 1: Coupled cluster CC2 energy : -107.2531329781737099
Iter. 2: Coupled cluster CC2 energy : -107.2562541146290300
Iter. 3: Coupled cluster CC2 energy : -107.2573499528465533
Iter. 4: Coupled cluster CC2 energy : -107.2572182611446010
Iter. 5: Coupled cluster CC2 energy : -107.2572012114700186
Iter. 6: Coupled cluster CC2 energy : -107.2572294166756706
Iter. 7: Coupled cluster CC2 energy : -107.2572318801893374
Iter. 8: Coupled cluster CC2 energy : -107.2572304266529244
Iter. 9: Coupled cluster CC2 energy : -107.2572304945556283
Iter. 10: Coupled cluster CC2 energy : -107.2572304269296382
Iter. 11: Coupled cluster CC2 energy : -107.2572304234973473
CC2 energy converged to within 0.10D-07 is -107.257230423497
Final 2-norm of the CC vector function: 6.49135705D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9748603875
Total MP2 energy: -107.2533007721
Total CC2 energy: -107.2572304235
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2302667087 6.2658758812
2 0.2911898676 7.9236793665
3 0.2976434067 8.0992890973
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.026963714796338
@@ 1 2 -106.966040555855415
@@ 1 3 -106.959587016797713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2322 %
Double Excitation Contribution : 7.7678 %
||T1||/||T2|| : 3.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.860701 |
| 1 1 | 2 2 | 30 | | -0.307092 |
| 1 1 | 3 2 | 31 | | -0.216970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.058908 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.063431 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.078738 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.056686 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.063431 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.078738 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.056686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7136 %
Double Excitation Contribution : 7.2864 %
||T1||/||T2|| : 3.5671
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 | 57 | | 0.603630 |
| 2 2 | 2 1 | 58 | | 0.289836 |
| 3 3 | 1 1 | 72 | | -0.603630 |
| 3 3 | 2 1 | 73 | | -0.289836 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064510 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.066871 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064510 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.066871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.192576
Printed all double excitations greater than 0.053987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6134 %
Double Excitation Contribution : 8.3866 %
||T1||/||T2|| : 3.3051
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 | 57 | | 0.627085 |
| 2 2 | 2 1 | 58 | | 0.241960 |
| 3 3 | 1 1 | 72 | | 0.627085 |
| 3 3 | 2 1 | 73 | | 0.241960 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064816 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068446 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.066886 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.058815 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.058815 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064816 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.068446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.191430
Printed all double excitations greater than 0.057919
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2293964554 6.2421950832
2 0.2857413533 7.7754177480
3 0.2896247594 7.8810906059
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.027833968138509
@@ 1 2 -106.971489070245497
@@ 1 3 -106.967605664055682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8718 %
Double Excitation Contribution (+/-): 1.1456 % / 1.9826 %
||T1||/||T2|| : 5.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.876469 |
| 1 1 | 2 2 | 30 | | -0.320189 |
| 1 1 | 3 2 | 31 | | -0.220220 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.036479 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.040035 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.036479 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.040035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5399 %
Double Excitation Contribution (+/-): 0.9966 % / 1.4635 %
||T1||/||T2|| : 6.2967
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 | 57 | | 0.596731 |
| 2 2 | 2 1 | 58 | | 0.319151 |
| 3 3 | 1 1 | 72 | | 0.596731 |
| 3 3 | 2 1 | 73 | | 0.319151 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006848 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007681 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006982 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.008378 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.011011 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.011288 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.011638 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.013739 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.014721 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015375 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.015891 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008025 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008229 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008878 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.009231 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.009878 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.010476 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.011251 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.012075 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.013345 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.014204 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.007078 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007481 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006848 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007681 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006982 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008378 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.011011 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.011288 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011638 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.013739 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014721 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.015375 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.015891 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008025 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008229 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.008878 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009231 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009878 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010476 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.011251 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.012075 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.013345 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.014204 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.007078 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007481 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.015731 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.029212 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.016855 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016076 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022745 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.011491 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007797 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008923 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011024 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.028377 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.025223 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.013609 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.026221 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.025367 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015104 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.014535 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.012337 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013986 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.017751 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.019923 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.025223 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.013609 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018452 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.012773 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.009938 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.009537 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006701 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006337 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007738 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007742 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009555 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.026221 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.025367 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.012773 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.009938 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006317 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015104 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014535 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.009537 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.006701 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.012337 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013986 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006337 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007738 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.017751 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.019923 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007742 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009555 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.015731 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.029212 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.016855 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016076 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022745 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.011491 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007797 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008923 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011024 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006407 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006991 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006991 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006407 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006991 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.006274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3872 %
Double Excitation Contribution (+/-): 0.7637 % / 1.8492 %
||T1||/||T2|| : 6.1051
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 | 57 | | -0.610856 |
| 2 2 | 2 1 | 58 | | -0.305213 |
| 3 3 | 1 1 | 72 | | 0.610856 |
| 3 3 | 2 1 | 73 | | 0.305213 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.006987 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007986 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007237 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.008604 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.011335 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.011370 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.012178 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.014051 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.015380 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.015644 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.016485 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007543 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008126 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.009090 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.009533 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010148 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010789 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.011567 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.012422 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.013708 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.014597 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006810 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007208 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006987 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007986 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007237 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008604 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.011335 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.011370 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012178 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.014051 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.015380 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.015644 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.016485 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007543 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008126 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009090 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009533 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.010148 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010789 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.011567 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.012422 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.013708 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.014597 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006810 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007208 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016736 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.030526 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.017539 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.016539 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.023375 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011474 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007746 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008675 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010607 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.031915 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.013495 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.027995 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.024823 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.029132 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014078 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016791 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.013478 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.013667 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.019151 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.019649 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.013495 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.027995 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.019808 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009326 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013293 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.010104 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007196 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006508 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008598 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008024 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.024823 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.029132 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.009326 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013293 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.014078 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.016791 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.010104 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.013478 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013667 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007196 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006508 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.019151 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.019649 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008598 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008024 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.016736 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.030526 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017539 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016539 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023375 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.011474 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007746 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008675 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.010607 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006567 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007154 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006967 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006567 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006967 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197370
Printed all double excitations greater than 0.006466
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254820061 6.1356775003
2 0.2971987550 8.0871895101
3 0.3075430197 8.3686712699
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.031748417401730
@@ 2 2 -106.960031668458626
@@ 2 3 -106.949687403807786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2167 %
Double Excitation Contribution : 7.7833 %
||T1||/||T2|| : 3.4421
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 | 31 | | 0.859722 |
| 1 2 | 2 1 | 32 | | -0.311898 |
| 1 2 | 3 1 | 33 | | -0.207589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.075069 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.088185 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.058028 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063257 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.062699 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.076461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192059
Printed all double excitations greater than 0.055797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3272 %
Double Excitation Contribution : 7.6728 %
||T1||/||T2|| : 3.4689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.852776 |
| 2 1 | 2 2 | 17 | | 0.408285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.062829 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.081791 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.057383 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.060310 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.080271 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.057306 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.055843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.192174
Printed all double excitations greater than 0.055400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5140 %
Double Excitation Contribution : 7.4860 %
||T1||/||T2|| : 3.5154
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 | 31 | | 0.258627 |
| 1 2 | 2 1 | 32 | | 0.814512 |
| 1 2 | 3 1 | 33 | | -0.348783 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | -0.061610 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.088916 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063156 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.075085 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.055721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.192368
Printed all double excitations greater than 0.054721
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2248673838 6.1189527769
2 0.2961126418 8.0576348667
3 0.3051183353 8.3026922505
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.032363039697316
@@ 2 2 -106.961117781651055
@@ 2 3 -106.952112088227977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1941 %
Double Excitation Contribution (+/-): 0.8857 % / 1.9203 %
||T1||/||T2|| : 5.8855
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 | 31 | | 0.875508 |
| 1 2 | 2 1 | 32 | | -0.331467 |
| 1 2 | 3 1 | 33 | | -0.206029 |
| 1 2 | 4 1 | 34 | | 0.202705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | 0.034277 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.044135 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.035710 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.038881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0239 %
Double Excitation Contribution (+/-): 1.0417 % / 1.9344 %
||T1||/||T2|| : 5.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.866343 |
| 2 1 | 2 2 | 17 | | 0.428211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.036414 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041036 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037322 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2556 %
Double Excitation Contribution (+/-): 0.8671 % / 1.8774 %
||T1||/||T2|| : 5.9530
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 | 31 | | 0.284818 |
| 1 2 | 2 1 | 32 | | 0.816945 |
| 1 2 | 3 1 | 33 | | -0.357604 |
| 1 2 | 4 1 | 34 | | -0.210527 |
| 1 2 | 6 1 | 36 | | 0.203074 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.041186 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.033216 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.037472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197236
Printed all double excitations greater than 0.033133
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254820061 6.1356775003
2 0.2971987550 8.0871895101
3 0.3075430197 8.3686712699
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.031748417401730
@@ 3 2 -106.960031668458626
@@ 3 3 -106.949687403807786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2167 %
Double Excitation Contribution : 7.7833 %
||T1||/||T2|| : 3.4421
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 | 37 | | 0.859722 |
| 1 3 | 2 1 | 38 | | -0.311898 |
| 1 3 | 3 1 | 39 | | -0.207589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.062699 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.076461 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.075069 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.088185 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.058028 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192059
Printed all double excitations greater than 0.055797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3272 %
Double Excitation Contribution : 7.6728 %
||T1||/||T2|| : 3.4689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.852776 |
| 3 1 | 2 2 | 17 | | 0.408285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.060310 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.080271 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.057306 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.062829 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.081791 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.057383 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.055843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.192174
Printed all double excitations greater than 0.055400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5140 %
Double Excitation Contribution : 7.4860 %
||T1||/||T2|| : 3.5154
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 | 37 | | 0.258627 |
| 1 3 | 2 1 | 38 | | 0.814512 |
| 1 3 | 3 1 | 39 | | -0.348783 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.075085 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.055721 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | -0.061610 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.088916 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.192368
Printed all double excitations greater than 0.054721
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2248673838 6.1189527769
2 0.2961126418 8.0576348667
3 0.3051183353 8.3026922505
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.032363039697316
@@ 3 2 -106.961117781651055
@@ 3 3 -106.952112088227977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1941 %
Double Excitation Contribution (+/-): 0.8857 % / 1.9203 %
||T1||/||T2|| : 5.8855
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 | 37 | | 0.875508 |
| 1 3 | 2 1 | 38 | | -0.331467 |
| 1 3 | 3 1 | 39 | | -0.206029 |
| 1 3 | 4 1 | 40 | | 0.202705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.038881 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | 0.034277 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.044135 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.035710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0239 %
Double Excitation Contribution (+/-): 1.0417 % / 1.9344 %
||T1||/||T2|| : 5.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.866343 |
| 3 1 | 2 2 | 17 | | 0.428211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040681 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.036414 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041036 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.037322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2556 %
Double Excitation Contribution (+/-): 0.8671 % / 1.8774 %
||T1||/||T2|| : 5.9530
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 | 37 | | 0.284818 |
| 1 3 | 2 1 | 38 | | 0.816945 |
| 1 3 | 3 1 | 39 | | -0.357604 |
| 1 3 | 4 1 | 40 | | -0.210527 |
| 1 3 | 6 1 | 42 | | 0.203074 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.037472 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.041186 |
| 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197236
Printed all double excitations greater than 0.033133
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2911896126 7.9236724276
2 0.2924526688 7.9580419333
3 0.3676309762 10.0037477406
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.966040810852817
@@ 4 2 -106.964777754719421
@@ 4 3 -106.889599447305415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3341 %
Double Excitation Contribution : 7.6659 %
||T1||/||T2|| : 3.4706
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 | 28 | | 0.602433 |
| 2 3 | 2 1 | 29 | | 0.289265 |
| 3 2 | 1 1 | 13 | | 0.602351 |
| 3 2 | 2 1 | 14 | | 0.289224 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.056243 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.063375 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.063383 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.056250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.192181
Printed all double excitations greater than 0.055375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5915 %
Double Excitation Contribution : 7.4085 %
||T1||/||T2|| : 3.5353
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 | 28 | | -0.604873 |
| 2 3 | 2 1 | 29 | | -0.286598 |
| 3 2 | 1 1 | 13 | | 0.604969 |
| 3 2 | 2 1 | 14 | | 0.286642 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.056371 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.063154 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.063143 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.056361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1828 %
Double Excitation Contribution : 7.8172 %
||T1||/||T2|| : 3.4340
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 | 28 | | -0.296865 |
| 2 3 | 2 1 | 29 | | 0.591142 |
| 3 2 | 1 1 | 13 | | -0.297001 |
| 3 2 | 2 1 | 14 | | 0.591410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.059545 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.059515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.192024
Printed all double excitations greater than 0.055918
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2896270530 7.8811530169
2 0.2921416965 7.9495799475
3 0.3666266329 9.9764181701
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.967603370492540
@@ 4 2 -106.965088726985442
@@ 4 3 -106.890603790573749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3871 %
Double Excitation Contribution (+/-): 0.7636 % / 1.8492 %
||T1||/||T2|| : 6.1051
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 | 28 | | 0.610933 |
| 2 3 | 2 1 | 29 | | 0.305218 |
| 3 2 | 1 1 | 13 | | 0.610814 |
| 3 2 | 2 1 | 14 | | 0.305157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006565 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006567 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006965 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007152 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007154 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006967 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016091 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022905 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014990 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013159 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009264 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008031 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009994 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011368 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012175 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014048 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015376 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015643 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016484 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009091 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009534 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010148 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010790 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.011567 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.012422 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013708 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.014596 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013495 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021006 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024817 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028018 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014076 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016013 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.013479 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014118 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.019151 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.020122 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007541 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008124 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006809 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007207 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009480 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009323 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.011600 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008580 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007194 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007148 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008596 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008634 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006989 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007988 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007239 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008604 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.011336 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.006987 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007986 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007237 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008603 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.011334 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016942 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023724 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.031626 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018310 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010324 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011370 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.012178 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014051 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.015380 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.015646 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.016487 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009093 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009536 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.010150 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.010792 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.011569 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.012424 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023728 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031632 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018314 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016094 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022909 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007543 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008126 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010326 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013163 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.009267 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008033 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.009995 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.013711 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.014599 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014993 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006810 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007208 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021010 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028024 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.016016 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.014121 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.020126 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016945 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.013498 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009482 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.011604 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008583 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007149 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008635 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.024822 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.009326 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.014079 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.013481 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007196 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.019155 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.008598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197370
Printed all double excitations greater than 0.006466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2523 %
Double Excitation Contribution (+/-): 0.7944 % / 1.9533 %
||T1||/||T2|| : 5.9493
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 | 28 | | -0.619220 |
| 2 3 | 2 1 | 29 | | -0.294601 |
| 3 2 | 1 1 | 13 | | 0.619349 |
| 3 2 | 2 1 | 14 | | 0.294660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006667 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006666 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007078 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007078 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007077 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007077 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016385 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023310 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015624 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013185 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009286 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.007841 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009699 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011589 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012398 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014307 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.015667 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015918 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016764 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009255 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009702 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010310 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010965 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.011770 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.012638 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013932 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.014835 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.014183 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021681 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.025827 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028642 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014583 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016292 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.013868 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014242 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.019582 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.020373 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007348 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007896 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006990 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009795 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009457 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.011359 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008561 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007274 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.006764 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008438 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008230 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.007101 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.008119 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007355 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.008739 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.011518 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.007103 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008121 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007357 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008741 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.011520 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.019595 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025166 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032516 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018815 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008933 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011398 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011586 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.012396 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014304 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.015663 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.015915 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.016760 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009253 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.009700 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010308 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010963 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.011768 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.012636 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025161 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.032509 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018811 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.016382 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023305 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007346 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007894 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008932 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.011396 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013182 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009284 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.007840 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009698 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.013929 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.014832 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015622 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006989 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021677 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.028636 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.016288 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.014239 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.020370 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.019593 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014180 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009793 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011357 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008559 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006763 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008229 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.025821 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009455 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014580 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.013865 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007273 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.019579 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.006630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1231 %
Double Excitation Contribution (+/-): 0.8927 % / 1.9843 %
||T1||/||T2|| : 5.8103
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 | 28 | | -0.317049 |
| 2 3 | 2 1 | 29 | | 0.597987 |
| 3 2 | 1 1 | 13 | | -0.317193 |
| 3 2 | 2 1 | 14 | | 0.598267 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006980 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006976 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008546 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.013251 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009018 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.029863 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.018088 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015988 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021762 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006869 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.008898 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.009653 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008528 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008866 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006893 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007386 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.007320 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007855 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025145 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013107 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.016045 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016957 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009639 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.008269 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007458 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010734 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011793 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.010591 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.011797 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.012986 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.014172 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.015218 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.016370 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.008448 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.008857 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.010323 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.011046 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.010880 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.011696 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.013678 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.014564 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016221 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019428 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.023874 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.026328 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.011281 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.016224 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.013555 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014144 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.018080 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019065 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010269 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014997 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019096 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.009826 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007674 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007069 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008359 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.011005 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018084 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021839 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006865 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.008895 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.009649 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008525 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008864 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006890 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007383 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014989 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019088 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.009823 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008542 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.013244 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.010585 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.011791 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.012979 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.014164 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.015210 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.016361 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.008444 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.008852 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.010318 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.011041 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018081 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021829 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.029846 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.018077 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015981 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021753 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.007316 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007851 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.009012 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007671 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007066 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008356 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.011000 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.010876 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.011691 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.013673 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.014559 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013099 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016950 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008266 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.007455 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.011787 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.010262 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025136 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016218 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019420 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.026313 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.016214 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014138 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019058 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.016038 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.023860 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009636 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.011274 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.013549 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.010728 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.018073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.006785
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2572304234973473
Iter. 1: Coupled cluster CCSD energy : -107.2465052942580854
Iter. 2: Coupled cluster CCSD energy : -107.2494839163392299
Iter. 3: Coupled cluster CCSD energy : -107.2510370086083356
Iter. 4: Coupled cluster CCSD energy : -107.2508944167904303
Iter. 5: Coupled cluster CCSD energy : -107.2508527988862141
Iter. 6: Coupled cluster CCSD energy : -107.2508431966248139
Iter. 7: Coupled cluster CCSD energy : -107.2508351730329821
Iter. 8: Coupled cluster CCSD energy : -107.2508311021207845
Iter. 9: Coupled cluster CCSD energy : -107.2508314793975046
Iter. 10: Coupled cluster CCSD energy : -107.2508315078640493
Iter. 11: Coupled cluster CCSD energy : -107.2508315710650635
Iter. 12: Coupled cluster CCSD energy : -107.2508315803507770
CCSD energy converged to within 0.10D-07 is -107.250831580351
Final 2-norm of the CC vector function: 1.19717046D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9748603875
Total RSTAR energy: -107.2572304235
Total CCSD energy: -107.2508315804
+--------------------------------------------+
! 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: 8890
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 0.2702671361 7.3543428791
2 0.3206471816 8.7252536554
3 0.3371431931 9.1741329611
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.980564444275558
@@ 1 2 -106.930184398714147
@@ 1 3 -106.913688387255419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3983 %
Double Excitation Contribution : 4.6017 %
||T1||/||T2|| : 4.5531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.851428 |
| 1 1 | 2 2 | 30 | | -0.348114 |
| 1 1 | 3 2 | 31 | | -0.220372 |
| 1 1 | 4 2 | 32 | | 0.212232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.044140 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | 0.045064 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.050705 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.046044 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.050705 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.046044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195344
Printed all double excitations greater than 0.042903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3229 %
Double Excitation Contribution : 4.6771 %
||T1||/||T2|| : 4.5145
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 | 57 | | 0.579896 |
| 2 2 | 2 1 | 58 | | 0.335722 |
| 3 3 | 1 1 | 72 | | -0.579896 |
| 3 3 | 2 1 | 73 | | -0.335722 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.048772 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.048772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.195267
Printed all double excitations greater than 0.043253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1680 %
Double Excitation Contribution : 4.8320 %
||T1||/||T2|| : 4.4380
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 | 57 | | 0.629578 |
| 2 2 | 2 1 | 58 | | 0.253566 |
| 3 3 | 1 1 | 72 | | 0.629578 |
| 3 3 | 2 1 | 73 | | 0.253566 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.049417 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.044774 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.049417 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.044774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195108
Printed all double excitations greater than 0.043963
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.2682040271 7.2982028285
2 0.3110708906 8.4646695203
3 0.3171886430 8.6311420309
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.982627553234025
@@ 1 2 -106.939760689763247
@@ 1 3 -106.933642937380696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3643 %
Double Excitation Contribution (+/-): 0.4848 % / 1.1508 %
||T1||/||T2|| : 7.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.853141 |
| 1 1 | 2 2 | 30 | | -0.359645 |
| 1 1 | 3 2 | 31 | | -0.220904 |
| 1 1 | 4 2 | 32 | | 0.232232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.006305 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.006266 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010868 |
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | -0.005171 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.009136 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | 0.006634 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | 0.007508 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006295 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009600 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.008964 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.012720 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | 0.005324 |
| 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | 0.008309 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | -0.006379 |
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.011575 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.016490 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.021300 |
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.013379 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.016005 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.008781 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.017512 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.022474 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.006778 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.005671 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.006439 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008908 |
| 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.005744 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.006465 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.007394 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.009300 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.006069 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.006673 |
| 1 1 1 1 | 15 4 2 2 | 43 32 | (-) 935 | 0.005936 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | -0.010180 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.010018 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.011978 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | -0.015087 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.018119 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.021270 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.025490 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.014233 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.017011 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.014724 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.017839 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.005211 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.007174 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.018930 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.023120 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005594 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006316 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.005319 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007526 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.008389 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.010823 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.005312 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.006979 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.005945 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.007445 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.007958 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.009855 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.005148 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.005206 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.006086 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.005521 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | 0.005350 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.005335 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.006730 |
| 2 1 2 1 | 7 4 1 2 | 63 32 | (-) 1985 | -0.005271 |
| 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005939 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | -0.010180 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.010018 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.011978 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | -0.015087 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.018119 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.021270 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.025490 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.014233 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.017011 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.014724 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.017839 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.005211 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.007174 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.018930 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.023120 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005594 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006316 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.005319 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007526 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.008389 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.010823 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.005312 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.006979 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.005945 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.007445 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.007958 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.009855 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.005148 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.005206 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.006086 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.005521 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | 0.005350 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.005335 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.006730 |
| 3 1 3 1 | 7 4 1 2 | 78 32 | (-) 3035 | -0.005271 |
| 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005939 |
| 1 2 2 1 | 1 10 1 1 | 31 10 | (-) 4216 | 0.005165 |
| 1 3 3 1 | 1 10 1 1 | 37 10 | (-) 6497 | 0.005165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.005116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6357 %
Double Excitation Contribution (+/-): 0.4914 % / 0.8729 %
||T1||/||T2|| : 8.5027
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 | 57 | | 0.555485 |
| 2 2 | 2 1 | 58 | | 0.362980 |
| 3 3 | 1 1 | 72 | | 0.555485 |
| 3 3 | 2 1 | 73 | | 0.362980 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005869 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005566 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005472 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008759 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005469 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.005924 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.006544 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.007516 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.008341 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.009482 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.010492 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.006740 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.007310 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.005737 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.006530 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006304 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007233 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.004827 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005257 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007434 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008807 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.005164 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008947 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010582 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006364 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007309 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005869 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005566 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005472 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008759 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005469 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.005924 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.006544 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.007516 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.008341 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.009482 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.010492 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006740 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007310 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.005737 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.006530 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.006304 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007233 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.004827 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005257 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007434 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008807 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.005164 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008947 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010582 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006364 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007309 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.008097 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018181 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011380 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013670 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.005175 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019593 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.009141 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.006225 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.009079 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011822 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005651 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.013758 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.014457 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.006463 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.016219 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.014426 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.010067 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008859 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.009032 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.010345 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012560 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014887 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.014457 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.006463 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.013670 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.011614 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.007192 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008710 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.004914 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006690 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006948 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007563 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.008796 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.016219 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.014426 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.011614 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.007192 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008404 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.010067 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.008859 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.008710 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.004914 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.005020 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.009032 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010345 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006690 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006948 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012560 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.014887 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007563 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008796 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.008097 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018181 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.011380 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013670 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.005175 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019593 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009141 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.006225 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.009079 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011822 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005651 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006488 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007042 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007042 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006488 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007042 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.004672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5404 %
Double Excitation Contribution (+/-): 0.3288 % / 1.1309 %
||T1||/||T2|| : 8.2164
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 | 57 | | -0.576343 |
| 2 2 | 2 1 | 58 | | -0.351708 |
| 3 3 | 1 1 | 72 | | 0.576343 |
| 3 3 | 2 1 | 73 | | 0.351708 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006290 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005953 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005542 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009220 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005473 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.005893 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006860 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.007602 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.008959 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.009493 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.011041 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006116 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007329 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.005808 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006845 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006443 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007577 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005230 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007607 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.009193 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.005046 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009131 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.011031 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005970 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007169 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006290 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005953 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005542 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009220 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005473 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.005893 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.006860 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.007602 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.008959 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.009493 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011041 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006116 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007329 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.005808 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.006845 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.006443 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007577 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005230 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007607 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009193 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.005046 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009131 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011031 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005970 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007169 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008821 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.019385 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.012066 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.014309 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.005437 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.020456 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009328 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.006278 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008981 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011577 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.005009 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.016404 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.006111 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.017039 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.013297 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.019399 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.008006 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.012165 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009020 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011349 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.012867 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.015807 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.006111 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.017039 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.015416 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006324 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013049 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.009750 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.005956 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007719 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007046 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008925 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.013297 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.019399 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006324 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013049 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.008854 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | -0.004983 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.008006 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.012165 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009750 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | -0.004983 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.005364 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.009020 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.011349 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005956 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007719 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012867 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015807 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007046 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008925 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.008821 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.019385 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012066 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.014309 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.005437 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020456 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009328 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.006278 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008981 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011577 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005009 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006748 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007312 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007201 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006748 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007201 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.004833
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2585374373 7.0351615396
2 0.3340300557 9.0894201828
3 0.3395104669 9.2385497587
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.992294143031557
@@ 2 2 -106.916801524668841
@@ 2 3 -106.911321113428215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1803 %
Double Excitation Contribution : 4.8197 %
||T1||/||T2|| : 4.4439
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 | 31 | | 0.853943 |
| 1 2 | 2 1 | 32 | | -0.345439 |
| 1 2 | 3 1 | 33 | | -0.210466 |
| 1 2 | 4 1 | 34 | | 0.216700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.046623 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.064497 |
| 2 1 1 1 | 4 14 2 2 | 19 42 | 2643 | -0.045041 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.060365 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.050653 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.045699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.043908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4320 %
Double Excitation Contribution : 4.5680 %
||T1||/||T2|| : 4.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.813465 |
| 2 1 | 2 2 | 17 | | 0.481451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.050578 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.044971 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.048996 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.044471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.042746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3507 %
Double Excitation Contribution : 4.6493 %
||T1||/||T2|| : 4.5287
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 | 31 | | 0.287224 |
| 1 2 | 2 1 | 32 | | 0.783671 |
| 1 2 | 3 1 | 33 | | -0.398423 |
| 1 2 | 6 1 | 36 | | 0.214121 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.061473 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058299 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.047374 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.044741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.195295
Printed all double excitations greater than 0.043124
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2558185367 6.9611764897
2 0.3316483837 9.0246115909
3 0.3357978702 9.1375248633
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.995013043668280
@@ 2 2 -106.919183196670176
@@ 2 3 -106.915033710136598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4253 %
Double Excitation Contribution (+/-): 0.3926 % / 1.1821 %
||T1||/||T2|| : 7.9060
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 | 31 | | 0.853236 |
| 1 2 | 2 1 | 32 | | -0.370144 |
| 1 2 | 3 1 | 33 | | -0.203298 |
| 1 2 | 4 1 | 34 | | 0.241701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.031458 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.029945 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.025450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4487 %
Double Excitation Contribution (+/-): 0.4323 % / 1.1190 %
||T1||/||T2|| : 7.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.812908 |
| 2 1 | 2 2 | 17 | | 0.501676 |
| 2 1 | 3 2 | 18 | | 0.201967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.009746 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.009744 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005390 |
| 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005988 |
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006137 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.006148 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009341 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.006006 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008274 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.010225 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011951 |
| 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | 0.008097 |
| 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006287 |
| 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.006008 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010262 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | -0.008554 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.016168 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.019068 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.024600 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.011329 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.015003 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.013281 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.016204 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | 0.005691 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.007340 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.018593 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.022307 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005330 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005862 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009886 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.011385 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.014433 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.016679 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.020855 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.024558 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.012756 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.015027 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.013207 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.016078 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.005461 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.007189 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.018477 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.022238 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005233 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005863 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.009021 |
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.012722 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | -0.007618 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.009513 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.009711 |
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.013209 |
| 2 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.005188 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010008 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | -0.009414 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.014416 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.006273 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.010449 |
| 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | 0.008773 |
| 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | -0.007067 |
| 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005990 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.011530 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.016062 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.019811 |
| 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | -0.013150 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.014348 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | 0.009619 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.016873 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.020563 |
| 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | -0.006295 |
| 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | -0.005514 |
| 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | 0.005383 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | 0.006209 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | -0.007120 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | -0.008899 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.010825 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | 0.010419 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.012630 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | -0.005943 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | 0.007001 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009218 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.010770 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.012106 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.014554 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.008878 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.010337 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | -0.008884 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | 0.010604 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | 0.010291 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | -0.012627 |
| 1 1 2 1 | 19 24 1 1 | 49 24 | (-) 1521 | 0.005415 |
| 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.007052 |
| 4 1 3 1 | 6 24 1 1 | 64 24 | (-) 1536 | 0.005803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.004982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4755 %
Double Excitation Contribution (+/-): 0.3773 % / 1.1472 %
||T1||/||T2|| : 8.0370
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 | 31 | | 0.328571 |
| 1 2 | 2 1 | 32 | | 0.766330 |
| 1 2 | 3 1 | 33 | | -0.406084 |
| 1 2 | 4 1 | 34 | | -0.216764 |
| 1 2 | 6 1 | 36 | | 0.243680 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.028037 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.028131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024694
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2585374373 7.0351615396
2 0.3340300557 9.0894201828
3 0.3395104669 9.2385497587
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.992294143031557
@@ 3 2 -106.916801524668841
@@ 3 3 -106.911321113428215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1803 %
Double Excitation Contribution : 4.8197 %
||T1||/||T2|| : 4.4439
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 | 37 | | 0.853943 |
| 1 3 | 2 1 | 38 | | -0.345439 |
| 1 3 | 3 1 | 39 | | -0.210466 |
| 1 3 | 4 1 | 40 | | 0.216700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.050653 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.045699 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.046623 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.064497 |
| 1 1 3 1 | 2 22 1 2 | 38 50 | 3174 | -0.045041 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.060365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.043908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4320 %
Double Excitation Contribution : 4.5680 %
||T1||/||T2|| : 4.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.813465 |
| 3 1 | 2 2 | 17 | | 0.481451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.048996 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.044471 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.050578 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.044971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.042746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3507 %
Double Excitation Contribution : 4.6493 %
||T1||/||T2|| : 4.5287
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 | 37 | | 0.287224 |
| 1 3 | 2 1 | 38 | | 0.783671 |
| 1 3 | 3 1 | 39 | | -0.398423 |
| 1 3 | 6 1 | 42 | | 0.214121 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.047374 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.044741 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.061473 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.195295
Printed all double excitations greater than 0.043124
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2558185367 6.9611764897
2 0.3316483837 9.0246115909
3 0.3357978702 9.1375248633
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.995013043668280
@@ 3 2 -106.919183196670176
@@ 3 3 -106.915033710136598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4253 %
Double Excitation Contribution (+/-): 0.3926 % / 1.1821 %
||T1||/||T2|| : 7.9060
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 | 37 | | 0.853236 |
| 1 3 | 2 1 | 38 | | -0.370144 |
| 1 3 | 3 1 | 39 | | -0.203298 |
| 1 3 | 4 1 | 40 | | 0.241701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.025450 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.031458 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.029945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4487 %
Double Excitation Contribution (+/-): 0.4323 % / 1.1190 %
||T1||/||T2|| : 7.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.812908 |
| 3 1 | 2 2 | 17 | | 0.501676 |
| 3 1 | 3 2 | 18 | | 0.201967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | 0.009744 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | 0.009746 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005390 |
| 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005990 |
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006137 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.006148 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.009341 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.006006 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.008274 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.010225 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011951 |
| 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | 0.008097 |
| 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006287 |
| 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | -0.006008 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.011385 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | 0.016679 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.024558 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.015027 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.016078 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | -0.007189 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.022238 |
| 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.005863 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010262 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.008554 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | 0.016168 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019068 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.024600 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.011329 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.015003 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.013281 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.016204 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | 0.005691 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | -0.007340 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.018593 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.022307 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005330 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.005862 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.009021 |
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.012722 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1414 | -0.007618 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.009513 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.009711 |
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.013209 |
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | 0.007001 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010770 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.014554 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.010337 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | 0.010604 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | -0.012627 |
| 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | 0.008773 |
| 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | -0.007067 |
| 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005988 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.011530 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.016062 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.019811 |
| 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | -0.013150 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.014348 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | 0.009619 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.016873 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.020563 |
| 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | -0.006295 |
| 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | -0.005514 |
| 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | 0.005383 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | 0.006209 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | -0.007120 |
| 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.007052 |
| 1 1 3 1 | 4 23 1 1 | 40 23 | (-) 1448 | 0.005188 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010008 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | -0.009414 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.014416 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.006273 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.010449 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | -0.008899 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | 0.010825 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | 0.010419 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | -0.012630 |
| 1 1 3 1 | 13 24 1 1 | 49 24 | (-) 1521 | 0.005803 |
| 1 1 3 1 | 28 24 1 1 | 64 24 | (-) 1536 | 0.005415 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | 0.005943 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009218 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.012106 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.008878 |
| 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | 0.008884 |
| 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | -0.010291 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009886 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | 0.014433 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.020855 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | -0.012756 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.013207 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | -0.005461 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.018477 |
| 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.004982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4755 %
Double Excitation Contribution (+/-): 0.3773 % / 1.1472 %
||T1||/||T2|| : 8.0370
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 | 37 | | 0.328571 |
| 1 3 | 2 1 | 38 | | 0.766330 |
| 1 3 | 3 1 | 39 | | -0.406084 |
| 1 3 | 4 1 | 40 | | -0.216764 |
| 1 3 | 6 1 | 42 | | 0.243680 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.028037 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.028131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024694
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.3206463211 8.7252302392
2 0.3219716542 8.7612943879
3 0.4021463254 10.9429581683
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.930185259240801
@@ 4 2 -106.928859926123323
@@ 4 3 -106.848685254979685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1421 %
Double Excitation Contribution : 4.8579 %
||T1||/||T2|| : 4.4255
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 | 28 | | 0.579343 |
| 2 3 | 2 1 | 29 | | 0.335403 |
| 3 2 | 1 1 | 13 | | 0.579341 |
| 3 2 | 2 1 | 14 | | 0.335402 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.044173 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.044173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195082
Printed all double excitations greater than 0.044081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3862 %
Double Excitation Contribution : 4.6138 %
||T1||/||T2|| : 4.5469
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 | 28 | | -0.581371 |
| 2 3 | 2 1 | 29 | | -0.334031 |
| 3 2 | 1 1 | 13 | | 0.581367 |
| 3 2 | 2 1 | 14 | | 0.334029 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.043485 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.043485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2737 %
Double Excitation Contribution : 4.7263 %
||T1||/||T2|| : 4.4898
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 | 28 | | -0.361367 |
| 2 3 | 2 1 | 29 | | 0.562816 |
| 3 2 | 1 1 | 13 | | -0.361458 |
| 3 2 | 2 1 | 14 | | 0.562959 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | -0.013199 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | -0.013196 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.009036 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.009138 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014288 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014164 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.009136 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014160 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.009034 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014284 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.017432 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.027173 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.011547 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.042070 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028375 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.029131 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.010116 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.039366 |
| 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.009187 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.011310 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.011115 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | -0.009959 |
| 4 1 1 1 | 3 5 2 2 | 9 33 | 5449 | 0.009474 |
| 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | -0.009535 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.012622 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.012946 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | -0.009213 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.012569 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.013380 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.012258 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.022405 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.011318 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.012912 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.021197 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | -0.013578 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.016526 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.022181 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | 0.012949 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015556 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.017440 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.022294 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.014122 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.027574 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.033987 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.023591 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.023016 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.030087 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.010963 |
| 3 1 2 1 | 8 5 1 2 | 20 33 | 5460 | 0.008859 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | -0.009387 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.011927 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.011930 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.013464 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.016369 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.027724 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.015483 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012145 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.011843 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017995 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.017828 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.031844 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.012618 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.012943 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.009210 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.012566 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.016364 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.027716 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.015479 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.017427 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.027166 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | -0.013575 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.016521 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.022175 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | 0.012946 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.015552 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.017822 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.031837 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.042060 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028368 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.029124 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.010114 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.039356 |
| 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.009185 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.011308 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.011113 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | -0.009957 |
| 4 2 1 2 | 6 8 2 1 | 12 64 | 6754 | 0.009472 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.013376 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.011544 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012142 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.011840 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017990 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.017435 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.022288 |
| 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | -0.009533 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.012255 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.022400 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.011315 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.012909 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.021192 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.013461 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.014118 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.027567 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.033978 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.023585 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.023010 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.030080 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.010961 |
| 2 2 3 2 | 8 7 1 1 | 35 63 | 6735 | 0.008856 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | -0.009384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.008696
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.3171861744 8.6310748587
2 0.3214799306 8.7479139087
3 0.4006547786 10.9023711159
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.933645405912984
@@ 4 2 -106.929351649700891
@@ 4 3 -106.850176801755708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5403 %
Double Excitation Contribution (+/-): 0.3288 % / 1.1309 %
||T1||/||T2|| : 8.2164
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 | 28 | | 0.576337 |
| 2 3 | 2 1 | 29 | | 0.351713 |
| 3 2 | 1 1 | 13 | | 0.576339 |
| 3 2 | 2 1 | 14 | | 0.351713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006749 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006749 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007202 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007313 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007313 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007202 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014478 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.005384 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020510 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007278 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012459 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.008708 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009264 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011712 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.004918 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.004938 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.005892 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.006859 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007601 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008958 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.009493 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011041 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005809 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006846 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006444 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007578 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007608 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009193 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009131 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011031 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.006111 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.011567 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013298 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017322 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.008007 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.010725 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009019 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.011179 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012867 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015752 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006116 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007329 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005230 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.005047 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005970 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007170 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006931 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006325 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009918 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.007319 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005956 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007437 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007047 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008791 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006290 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005953 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005542 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009220 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006290 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005953 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005542 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009220 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009126 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.014294 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021459 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.013506 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005473 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008487 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.005892 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.006859 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.007601 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008958 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009493 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011041 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005809 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.006846 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006444 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007577 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007608 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009193 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.014294 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021459 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.013506 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014478 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.005384 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020510 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006116 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.007329 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005230 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008487 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.012459 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.008708 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009264 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011712 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.004918 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.004938 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009131 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011031 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007278 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005473 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.005047 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005970 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007170 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.011567 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017321 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.010725 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011179 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015752 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009126 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.006110 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006931 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.009918 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.007319 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007437 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008791 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013298 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006325 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.008007 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009019 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005956 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012867 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.004833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4612 %
Double Excitation Contribution (+/-): 0.3422 % / 1.1966 %
||T1||/||T2|| : 7.9991
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 | 28 | | -0.589369 |
| 2 3 | 2 1 | 29 | | -0.340457 |
| 3 2 | 1 1 | 13 | | 0.589370 |
| 3 2 | 2 1 | 14 | | 0.340458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006926 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006925 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007401 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007401 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007401 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007401 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014896 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.005530 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021046 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007572 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012709 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.008852 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009117 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011416 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005272 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006010 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.006992 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007741 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.009147 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.009669 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011244 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005929 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006981 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006545 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007716 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007773 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009387 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009298 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011241 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.006547 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.011980 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014027 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017825 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.008434 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.010998 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009458 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.011379 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013378 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016032 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.005892 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007059 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005042 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005735 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006896 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006989 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006451 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009737 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.007263 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006123 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007169 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007021 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008368 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006438 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006096 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005661 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009420 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006438 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006096 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005661 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009420 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010935 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.015570 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022377 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.014090 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005280 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007054 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009640 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006010 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006992 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.007741 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.009147 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009669 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.011244 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.005929 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006981 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006545 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007716 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007773 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009387 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015570 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022377 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.014090 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014896 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.005530 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.021046 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.005892 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007059 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005042 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007054 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.009640 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012709 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008851 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.009117 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011416 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.005272 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009298 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011241 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.007572 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005280 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005735 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006896 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011980 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017825 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010998 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011379 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.016032 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.010935 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006547 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.006989 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009737 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007263 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.007169 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008368 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014027 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006451 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008434 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.009458 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.006123 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013378 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.004962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4452 %
Double Excitation Contribution (+/-): 0.3800 % / 1.1748 %
||T1||/||T2|| : 7.9573
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 | 28 | | -0.385977 |
| 2 3 | 2 1 | 29 | | 0.556930 |
| 3 2 | 1 1 | 13 | | -0.385947 |
| 3 2 | 2 1 | 14 | | 0.556881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006520 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006520 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006961 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007075 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007076 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006961 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009425 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014476 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.020568 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013122 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.014242 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.004994 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019454 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005506 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.005745 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.006673 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006058 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006905 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.005615 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.006669 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005853 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007132 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013556 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008705 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.010991 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.012131 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.007271 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.006803 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.005792 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007060 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009400 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011304 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.005541 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.006775 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006987 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008213 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.009227 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011041 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.005372 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.006438 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006573 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007730 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007081 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008655 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009148 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.011077 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009071 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010396 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.013191 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.016530 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006081 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010599 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008926 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.011179 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012002 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014855 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006357 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006357 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.006126 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010465 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.014933 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.008878 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006017 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005837 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005343 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008907 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010407 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013144 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.005746 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.006673 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.006058 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006906 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.005615 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.006670 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010466 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.014934 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.008879 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009425 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.014477 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.005541 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.006776 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006987 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008214 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009228 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011042 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.005372 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.006438 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006574 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007731 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010408 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013145 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.020570 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013123 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.014243 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.004994 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019456 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005507 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.005853 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007133 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006018 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005838 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005344 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008908 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007081 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008656 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009149 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.011078 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008705 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012132 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.006803 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.007061 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.011305 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.006127 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013558 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009072 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010397 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.016532 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010600 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.011180 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014856 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.010992 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.013192 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.007272 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006082 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.005793 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008926 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.009400 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.004988
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2508315803507770
Iter. 1: Coupled cluster CC3 energy : -107.2597354543688226
Iter. 2: Coupled cluster CC3 energy : -107.2591664709320156
Iter. 3: Coupled cluster CC3 energy : -107.2592705005798592
Iter. 4: Coupled cluster CC3 energy : -107.2593335493475024
Iter. 5: Coupled cluster CC3 energy : -107.2593399749366228
Iter. 6: Coupled cluster CC3 energy : -107.2593341695668840
Iter. 7: Coupled cluster CC3 energy : -107.2593346384945221
Iter. 8: Coupled cluster CC3 energy : -107.2593351867368057
Iter. 9: Coupled cluster CC3 energy : -107.2593350308802940
Iter. 10: Coupled cluster CC3 energy : -107.2593350864152200
Iter. 11: Coupled cluster CC3 energy : -107.2593350904945737
CC3 energy converged to within 0.10D-07 is -107.259335090495
Final 2-norm of the CC vector function: 8.43196550D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9748603875
Total RSTAR energy: -107.2508315804
Total CC3 energy: -107.2593350905
+--------------------------------------------+
! 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: 8890
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= 0.337143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2662270912 7.2444076668
2 0.3202618301 8.7147677065
3 0.3338852553 9.0854799636
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.993107999254505
@@ 1 2 -106.939073260400022
@@ 1 3 -106.925449835207999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0912 %
Double Excitation Contribution : 8.9088 %
||T1||/||T2|| : 3.1976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.833424 |
| 1 1 | 2 2 | 30 | | -0.333641 |
| 1 1 | 3 2 | 31 | | -0.223305 |
| 1 1 | 4 2 | 32 | | 0.204722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.061528 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.068659 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.085417 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.068659 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.085417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.190883
Printed all double excitations greater than 0.059695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2284 %
Double Excitation Contribution : 7.7716 %
||T1||/||T2|| : 3.4449
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 | 57 | | 0.569095 |
| 2 2 | 2 1 | 58 | | 0.332308 |
| 3 3 | 1 1 | 72 | | -0.569095 |
| 3 3 | 2 1 | 73 | | -0.332308 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065070 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068288 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065070 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.068288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.055755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8769 %
Double Excitation Contribution : 9.1231 %
||T1||/||T2|| : 3.1561
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 | 57 | | 0.611208 |
| 2 2 | 2 1 | 58 | | 0.262699 |
| 3 3 | 1 1 | 72 | | 0.611208 |
| 3 3 | 2 1 | 73 | | 0.262699 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.066475 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.070914 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.067173 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.061932 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.061932 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.066475 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190659
Printed all double excitations greater than 0.060409
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= 0.333885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266238 7.244709
2 0.320267 8.714913
3 0.333897 9.085795
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.925438245719036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1035 %
Double Excitation Contribution : 8.8965 %
||T1||/||T2|| : 3.2001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.833490 |
| 1 1 | 2 2 | 30 | | -0.333655 |
| 1 1 | 3 2 | 31 | | -0.223317 |
| 1 1 | 4 2 | 32 | | 0.204721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.061488 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.068578 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.085339 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.068578 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.085339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.190896
Printed all double excitations greater than 0.059654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2359 %
Double Excitation Contribution : 7.7641 %
||T1||/||T2|| : 3.4467
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 | 57 | | 0.569144 |
| 2 2 | 2 1 | 58 | | 0.332283 |
| 3 3 | 1 1 | 72 | | -0.569144 |
| 3 3 | 2 1 | 73 | | -0.332283 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065015 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068254 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065015 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.068254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.192079
Printed all double excitations greater than 0.055728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8890 %
Double Excitation Contribution : 9.1110 %
||T1||/||T2|| : 3.1584
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 | 57 | | 0.611246 |
| 2 2 | 2 1 | 58 | | 0.262724 |
| 3 3 | 1 1 | 72 | | 0.611246 |
| 3 3 | 2 1 | 73 | | 0.262724 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.066416 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.070864 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.067089 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.061879 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.061879 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.066416 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190671
Printed all double excitations greater than 0.060369
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= 0.320267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266268 7.245530
2 0.320269 8.714951
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.939066517129731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1552 %
Double Excitation Contribution : 8.8448 %
||T1||/||T2|| : 3.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.833733 |
| 1 1 | 2 2 | 30 | | -0.333749 |
| 1 1 | 3 2 | 31 | | -0.223362 |
| 1 1 | 4 2 | 32 | | 0.204776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.061348 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.068191 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.084973 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.068191 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.084973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.190950
Printed all double excitations greater than 0.059481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2658 %
Double Excitation Contribution : 7.7342 %
||T1||/||T2|| : 3.4539
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 | 57 | | 0.569289 |
| 2 2 | 2 1 | 58 | | 0.332259 |
| 3 3 | 1 1 | 72 | | -0.569289 |
| 3 3 | 2 1 | 73 | | -0.332259 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064791 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.068088 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064791 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.068088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.192110
Printed all double excitations greater than 0.055621
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266416 7.249546
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266416 7.249553
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.992918896737478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3467 %
Double Excitation Contribution : 8.6533 %
||T1||/||T2|| : 3.2490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.834486 |
| 1 1 | 2 2 | 30 | | -0.334396 |
| 1 1 | 3 2 | 31 | | -0.223296 |
| 1 1 | 4 2 | 32 | | 0.205243 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.060804 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.066752 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.083616 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.066752 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.083616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.191151
Printed all double excitations greater than 0.058833
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.317189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2647490108 7.2041870517
2 0.3124224533 8.5014474128
3 0.3176293704 8.6431348331
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.994586079708711
@@ 1 2 -106.946912637186941
@@ 1 3 -106.941705720138188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4679 %
Double Excitation Contribution (+/-): 1.2554 % / 2.2767 %
||T1||/||T2|| : 5.2261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.848900 |
| 1 1 | 2 2 | 30 | | -0.348767 |
| 1 1 | 3 2 | 31 | | -0.227170 |
| 1 1 | 4 2 | 32 | | 0.225093 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.038685 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.043276 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.038685 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.043276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196436
Printed all double excitations greater than 0.037588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5742 %
Double Excitation Contribution (+/-): 1.0444 % / 1.3814 %
||T1||/||T2|| : 6.3422
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 | 57 | | 0.555922 |
| 2 2 | 2 1 | 58 | | 0.359848 |
| 3 3 | 1 1 | 72 | | 0.555922 |
| 3 3 | 2 1 | 73 | | 0.359848 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007208 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006468 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009433 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.010677 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.011114 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.006386 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007115 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.012360 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.013127 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006879 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006677 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.014111 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014946 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.009423 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009868 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007794 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008537 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008151 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009095 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006425 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008531 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009966 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009972 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011665 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.007045 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007981 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007208 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006468 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009433 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010677 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011114 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006386 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007115 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012360 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.013127 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006879 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006677 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014111 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014946 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009423 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009868 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007794 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008537 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008151 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009095 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006425 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008531 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009966 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009972 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011665 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.007045 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007981 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.012877 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.026404 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.016221 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016335 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021621 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012896 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008462 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010717 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012847 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.027532 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.027067 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.011518 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.026767 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023035 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.016543 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.013847 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011621 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012990 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014224 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016803 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.027067 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.011518 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023597 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.017863 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.011096 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.013166 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007254 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.008290 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008601 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008225 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009747 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.026767 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023035 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.017863 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011096 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010897 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016543 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.013847 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.013166 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007254 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006583 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011621 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012990 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.008290 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008601 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014224 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016803 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008225 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009747 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.012877 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.026404 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.016221 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016335 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021621 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012896 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008462 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010717 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012847 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006881 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007522 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007522 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006881 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007522 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.197559
Printed all double excitations greater than 0.006230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4017 %
Double Excitation Contribution (+/-): 0.6169 % / 1.9814 %
||T1||/||T2|| : 6.1227
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 | 57 | | -0.573873 |
| 2 2 | 2 1 | 58 | | -0.349359 |
| 3 3 | 1 1 | 72 | | 0.573873 |
| 3 3 | 2 1 | 73 | | 0.349359 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007698 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006912 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009896 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.010821 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.011610 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007091 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.012561 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.014035 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007014 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.014233 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.015680 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008750 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009939 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.007908 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.008927 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008326 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009510 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.008702 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.010375 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.010136 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012131 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006642 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007885 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007698 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006912 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009896 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010821 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011610 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007091 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012561 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014035 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007014 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014233 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.015680 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008750 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009939 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007908 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008927 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008326 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009510 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008702 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010375 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010136 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.012131 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006642 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007885 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013910 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028009 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.017127 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.017057 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.022501 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013196 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.008560 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010678 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012662 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.030347 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011584 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029712 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.022410 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.030126 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.013224 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018809 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.011691 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.014084 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.014690 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.017603 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011584 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029712 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.025039 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010349 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.019097 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.006793 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.014056 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007661 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.009334 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007971 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009644 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.022410 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.030126 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.010349 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.019097 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.011010 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.013224 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.018809 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.006793 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.014056 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.006759 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011691 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.014084 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007661 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.009334 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014690 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017603 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007971 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009644 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.013910 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028009 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017127 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.017057 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022501 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.013196 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008560 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010678 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012662 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007126 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007778 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007673 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007126 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007673 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.006448
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= 0.317629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264754 7.204331
2 0.312426 8.501549
3 0.317633 8.643238
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.941701945694234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4679 %
Double Excitation Contribution (+/-): 1.2554 % / 2.2767 %
||T1||/||T2|| : 5.2261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.848900 |
| 1 1 | 2 2 | 30 | | -0.348767 |
| 1 1 | 3 2 | 31 | | -0.227170 |
| 1 1 | 4 2 | 32 | | 0.225093 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.038685 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.043276 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.038685 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.043276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196436
Printed all double excitations greater than 0.037588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5742 %
Double Excitation Contribution (+/-): 1.0444 % / 1.3814 %
||T1||/||T2|| : 6.3422
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 | 57 | | 0.555922 |
| 2 2 | 2 1 | 58 | | 0.359848 |
| 3 3 | 1 1 | 72 | | 0.555922 |
| 3 3 | 2 1 | 73 | | 0.359848 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007208 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006468 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009433 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.010677 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.011114 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.006386 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007115 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.012360 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.013127 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006879 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006677 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.014111 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014946 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.009423 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009868 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007794 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008537 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008151 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009095 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006425 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008531 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009966 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009972 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011665 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.007045 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007981 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007208 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006468 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009433 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010677 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011114 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006386 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007115 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012360 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.013127 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006879 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006677 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014111 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014946 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009423 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009868 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007794 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008537 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008151 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009095 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006425 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008531 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009966 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009972 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011665 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.007045 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007981 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.012877 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.026404 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.016221 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016335 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021621 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012896 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008462 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010717 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012847 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.027532 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.027067 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.011518 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.026767 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023035 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.016543 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.013847 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011621 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012990 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014224 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016803 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.027067 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.011518 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023597 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.017863 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.011096 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.013166 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007254 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.008290 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008601 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008225 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009747 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.026767 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023035 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.017863 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011096 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010897 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016543 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.013847 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.013166 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007254 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006583 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011621 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012990 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.008290 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008601 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014224 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016803 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008225 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009747 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.012877 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.026404 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.016221 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016335 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021621 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012896 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008462 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010717 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012847 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006881 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007522 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007522 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006881 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007522 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.197559
Printed all double excitations greater than 0.006230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4017 %
Double Excitation Contribution (+/-): 0.6169 % / 1.9814 %
||T1||/||T2|| : 6.1227
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 | 57 | | -0.573873 |
| 2 2 | 2 1 | 58 | | -0.349359 |
| 3 3 | 1 1 | 72 | | 0.573873 |
| 3 3 | 2 1 | 73 | | 0.349359 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007698 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006912 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009896 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.010821 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.011610 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007091 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.012561 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.014035 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007014 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.014233 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.015680 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008750 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009939 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.007908 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.008927 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008326 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009510 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.008702 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.010375 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.010136 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012131 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006642 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007885 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007698 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006912 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009896 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010821 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011610 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007091 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012561 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.014035 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007014 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014233 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.015680 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008750 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009939 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007908 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008927 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008326 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009510 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008702 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010375 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010136 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.012131 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006642 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007885 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013910 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028009 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.017127 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.017057 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.022501 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013196 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.008560 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010678 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012662 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.030347 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011584 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029712 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.022410 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.030126 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.013224 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018809 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.011691 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.014084 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.014690 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.017603 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011584 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029712 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.025039 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010349 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.019097 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.006793 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.014056 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007661 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.009334 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007971 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009644 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.022410 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.030126 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.010349 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.019097 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.011010 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.013224 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.018809 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.006793 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.014056 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | 0.006759 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011691 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.014084 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007661 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.009334 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014690 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017603 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007971 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009644 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.013910 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028009 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.017127 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.017057 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022501 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.013196 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008560 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010678 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012662 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007126 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007778 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007673 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007126 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007673 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.006448
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= 0.312426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264768 7.204707
2 0.312421 8.501418
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.946913730324326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4762 %
Double Excitation Contribution (+/-): 1.2520 % / 2.2718 %
||T1||/||T2|| : 5.2324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.848951 |
| 1 1 | 2 2 | 30 | | -0.348760 |
| 1 1 | 3 2 | 31 | | -0.227161 |
| 1 1 | 4 2 | 32 | | 0.225108 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.038626 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.043212 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.038626 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.043212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5779 %
Double Excitation Contribution (+/-): 1.0425 % / 1.3796 %
||T1||/||T2|| : 6.3472
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 | 57 | | 0.555944 |
| 2 2 | 2 1 | 58 | | 0.359850 |
| 3 3 | 1 1 | 72 | | 0.555944 |
| 3 3 | 2 1 | 73 | | 0.359850 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007204 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006465 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009431 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.010661 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.011098 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.006378 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007106 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.012345 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.013110 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006873 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006670 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.014099 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014932 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.009417 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009860 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007789 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008532 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008146 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009090 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006422 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008529 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009964 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009971 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011663 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.007043 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007979 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007204 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006465 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009431 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010661 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.011098 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006378 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007106 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012345 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.013110 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006873 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006670 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.014099 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014932 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009417 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009860 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007789 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008532 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008146 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009090 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006422 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008529 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009964 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009971 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011663 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.007043 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007979 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.012858 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.026377 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.016209 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016330 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021618 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012883 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008455 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010714 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012846 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.027484 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.027028 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.011501 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.026737 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023006 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.016526 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.013834 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011616 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012985 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014221 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016800 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.027028 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.011501 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023569 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.017848 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.011084 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.013154 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007248 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.008287 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008597 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008224 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009745 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.026737 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023006 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.017848 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011084 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.010895 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016526 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.013834 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.013154 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007248 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006579 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011616 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012985 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.008287 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008597 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014221 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016800 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008224 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009745 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.012858 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.026377 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.016209 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016330 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021618 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012883 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008455 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010714 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012846 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006881 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007521 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007521 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006881 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007521 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.006225
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264873 7.207570
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264875 7.207603
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.994460535434499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5584 %
Double Excitation Contribution (+/-): 1.2149 % / 2.2267 %
||T1||/||T2|| : 5.2968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.849219 |
| 1 1 | 2 2 | 30 | | -0.349051 |
| 1 1 | 3 2 | 31 | | -0.227047 |
| 1 1 | 4 2 | 32 | | 0.225432 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.037979 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.042594 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.037979 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.042594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037103
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.339510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2566224200 6.9830512679
2 0.3317350319 9.0269694099
3 0.3391876931 9.2297666357
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.002712670480648
@@ 2 2 -106.927600058557445
@@ 2 3 -106.920147397413544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3191 %
Double Excitation Contribution : 8.6809 %
||T1||/||T2|| : 3.2434
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 | 31 | | 0.835727 |
| 1 2 | 2 1 | 32 | | -0.336257 |
| 1 2 | 3 1 | 33 | | -0.211321 |
| 1 2 | 4 1 | 34 | | 0.213074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.073949 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.093822 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.061985 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064959 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.066268 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.081847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191122
Printed all double excitations greater than 0.058927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6793 %
Double Excitation Contribution : 8.3207 %
||T1||/||T2|| : 3.3194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.797873 |
| 2 1 | 2 2 | 17 | | 0.474181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.063245 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.081264 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.061448 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.079960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9466 %
Double Excitation Contribution : 8.0534 %
||T1||/||T2|| : 3.3789
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 | 31 | | 0.277608 |
| 1 2 | 2 1 | 32 | | 0.770781 |
| 1 2 | 3 1 | 33 | | -0.391928 |
| 1 2 | 4 1 | 34 | | -0.197870 |
| 1 2 | 6 1 | 36 | | 0.209310 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | -0.061154 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.087071 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063199 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.073995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.191778
Printed all double excitations greater than 0.056757
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= 0.339188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256622 6.983046
2 0.331735 9.026958
3 0.339187 9.229753
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 -106.920147900954589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3191 %
Double Excitation Contribution : 8.6809 %
||T1||/||T2|| : 3.2434
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 | 31 | | 0.835727 |
| 1 2 | 2 1 | 32 | | -0.336257 |
| 1 2 | 3 1 | 33 | | -0.211320 |
| 1 2 | 4 1 | 34 | | 0.213074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.073949 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.093822 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.061985 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064959 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.066268 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.081847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191122
Printed all double excitations greater than 0.058927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6793 %
Double Excitation Contribution : 8.3207 %
||T1||/||T2|| : 3.3194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.797873 |
| 2 1 | 2 2 | 17 | | 0.474181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.063245 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.081264 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.061448 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.079960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9466 %
Double Excitation Contribution : 8.0534 %
||T1||/||T2|| : 3.3789
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 | 31 | | 0.277608 |
| 1 2 | 2 1 | 32 | | 0.770781 |
| 1 2 | 3 1 | 33 | | -0.391928 |
| 1 2 | 4 1 | 34 | | -0.197870 |
| 1 2 | 6 1 | 36 | | 0.209310 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | -0.061154 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.087071 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063199 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.073995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.191778
Printed all double excitations greater than 0.056757
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= 0.331735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256633 6.983338
2 0.331744 9.027216
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.927591006857924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3435 %
Double Excitation Contribution : 8.6565 %
||T1||/||T2|| : 3.2484
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 | 31 | | 0.835835 |
| 1 2 | 2 1 | 32 | | -0.336309 |
| 1 2 | 3 1 | 33 | | -0.211375 |
| 1 2 | 4 1 | 34 | | 0.213086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.073785 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.093659 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.061893 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064959 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.066080 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.081666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191148
Printed all double excitations greater than 0.058844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7027 %
Double Excitation Contribution : 8.2973 %
||T1||/||T2|| : 3.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.798003 |
| 2 1 | 2 2 | 17 | | 0.474213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.063075 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.081095 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.061272 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.079788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.057610
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256730 6.985968
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.002605500011256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5648 %
Double Excitation Contribution : 8.4352 %
||T1||/||T2|| : 3.2947
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 | 31 | | 0.836876 |
| 1 2 | 2 1 | 32 | | -0.336747 |
| 1 2 | 3 1 | 33 | | -0.211510 |
| 1 2 | 4 1 | 34 | | 0.213308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.072323 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.092220 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.061060 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064902 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.064338 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.080023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058087
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.335798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2548684953 6.9353245477
2 0.3299637039 8.9787691224
3 0.3359987071 9.1429899141
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.004466595227569
@@ 2 2 -106.929371386587661
@@ 2 3 -106.923336383352819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9361 %
Double Excitation Contribution (+/-): 0.8722 % / 2.1917 %
||T1||/||T2|| : 5.6248
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 | 31 | | 0.849351 |
| 1 2 | 2 1 | 32 | | -0.361248 |
| 1 2 | 3 1 | 33 | | -0.208578 |
| 1 2 | 4 1 | 34 | | 0.236134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | 0.035744 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.046693 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.037243 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.041558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9298 %
Double Excitation Contribution (+/-): 0.9748 % / 2.0954 %
||T1||/||T2|| : 5.6188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.809028 |
| 2 1 | 2 2 | 17 | | 0.497588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040352 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.036586 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution (+/-): 0.7953 % / 2.0351 %
||T1||/||T2|| : 5.8592
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 | 31 | | 0.313764 |
| 1 2 | 2 1 | 32 | | 0.766909 |
| 1 2 | 3 1 | 33 | | -0.402463 |
| 1 2 | 4 1 | 34 | | -0.221046 |
| 1 2 | 6 1 | 36 | | 0.240017 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.040725 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.037005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
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= 0.335999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254871 6.935381
2 0.329966 8.978826
3 0.336001 9.143042
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 -106.923334465361322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9361 %
Double Excitation Contribution (+/-): 0.8722 % / 2.1917 %
||T1||/||T2|| : 5.6248
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 | 31 | | 0.849350 |
| 1 2 | 2 1 | 32 | | -0.361249 |
| 1 2 | 3 1 | 33 | | -0.208578 |
| 1 2 | 4 1 | 34 | | 0.236134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | 0.035744 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.046693 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.037242 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.041558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9298 %
Double Excitation Contribution (+/-): 0.9748 % / 2.0954 %
||T1||/||T2|| : 5.6188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.809028 |
| 2 1 | 2 2 | 17 | | 0.497588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040352 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.036586 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution (+/-): 0.7953 % / 2.0351 %
||T1||/||T2|| : 5.8592
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 | 31 | | 0.313766 |
| 1 2 | 2 1 | 32 | | 0.766908 |
| 1 2 | 3 1 | 33 | | -0.402463 |
| 1 2 | 4 1 | 34 | | -0.221046 |
| 1 2 | 6 1 | 36 | | 0.240017 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.040725 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.037005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
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= 0.329966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254882 6.935703
2 0.329976 8.979098
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.929359311439541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9435 %
Double Excitation Contribution (+/-): 0.8698 % / 2.1868 %
||T1||/||T2|| : 5.6318
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 | 31 | | 0.849392 |
| 1 2 | 2 1 | 32 | | -0.361256 |
| 1 2 | 3 1 | 33 | | -0.208596 |
| 1 2 | 4 1 | 34 | | 0.236121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | 0.035677 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.046631 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.037177 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.041493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9371 %
Double Excitation Contribution (+/-): 0.9721 % / 2.0908 %
||T1||/||T2|| : 5.6257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.809083 |
| 2 1 | 2 2 | 17 | | 0.497593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040287 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.036522 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035003
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254931 6.937015
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 -107.004404462402221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0351 %
Double Excitation Contribution (+/-): 0.8377 % / 2.1272 %
||T1||/||T2|| : 5.7208
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 | 31 | | 0.849679 |
| 1 2 | 2 1 | 32 | | -0.361610 |
| 1 2 | 3 1 | 33 | | -0.208512 |
| 1 2 | 4 1 | 34 | | 0.236429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | 0.034893 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.045868 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.036269 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.040641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034438
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.339510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2566224200 6.9830512679
2 0.3317350319 9.0269694099
3 0.3391876931 9.2297666357
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.002712670480634
@@ 3 2 -106.927600058557445
@@ 3 3 -106.920147397413544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3191 %
Double Excitation Contribution : 8.6809 %
||T1||/||T2|| : 3.2434
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 | 37 | | 0.835727 |
| 1 3 | 2 1 | 38 | | -0.336257 |
| 1 3 | 3 1 | 39 | | -0.211321 |
| 1 3 | 4 1 | 40 | | 0.213074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.066268 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.081847 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.073949 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.093822 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.061985 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191122
Printed all double excitations greater than 0.058927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6793 %
Double Excitation Contribution : 8.3207 %
||T1||/||T2|| : 3.3194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.797873 |
| 3 1 | 2 2 | 17 | | 0.474181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.061448 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.079960 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.063245 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.081264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9466 %
Double Excitation Contribution : 8.0534 %
||T1||/||T2|| : 3.3789
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 | 37 | | 0.277608 |
| 1 3 | 2 1 | 38 | | 0.770781 |
| 1 3 | 3 1 | 39 | | -0.391928 |
| 1 3 | 4 1 | 40 | | -0.197870 |
| 1 3 | 6 1 | 42 | | 0.209310 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.073995 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | -0.061154 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.087071 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.191778
Printed all double excitations greater than 0.056757
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= 0.339188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256622 6.983046
2 0.331735 9.026958
3 0.339187 9.229753
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 -106.920147900954589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3191 %
Double Excitation Contribution : 8.6809 %
||T1||/||T2|| : 3.2434
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 | 37 | | 0.835727 |
| 1 3 | 2 1 | 38 | | -0.336257 |
| 1 3 | 3 1 | 39 | | -0.211320 |
| 1 3 | 4 1 | 40 | | 0.213074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.066268 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.081847 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.073949 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.093822 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.061985 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191122
Printed all double excitations greater than 0.058927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6793 %
Double Excitation Contribution : 8.3207 %
||T1||/||T2|| : 3.3194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.797873 |
| 3 1 | 2 2 | 17 | | 0.474181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.061448 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.079960 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.063245 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.081264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9466 %
Double Excitation Contribution : 8.0534 %
||T1||/||T2|| : 3.3789
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 | 37 | | 0.277608 |
| 1 3 | 2 1 | 38 | | 0.770781 |
| 1 3 | 3 1 | 39 | | -0.391928 |
| 1 3 | 4 1 | 40 | | -0.197870 |
| 1 3 | 6 1 | 42 | | 0.209310 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.073995 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | -0.061154 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.087071 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.191778
Printed all double excitations greater than 0.056757
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= 0.331735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256633 6.983338
2 0.331744 9.027216
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.927591006857924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3435 %
Double Excitation Contribution : 8.6565 %
||T1||/||T2|| : 3.2484
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 | 37 | | 0.835835 |
| 1 3 | 2 1 | 38 | | -0.336309 |
| 1 3 | 3 1 | 39 | | -0.211375 |
| 1 3 | 4 1 | 40 | | 0.213086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.066080 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.081666 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.073785 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.093659 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.061893 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191148
Printed all double excitations greater than 0.058844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7027 %
Double Excitation Contribution : 8.2973 %
||T1||/||T2|| : 3.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.798003 |
| 3 1 | 2 2 | 17 | | 0.474213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.061272 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.079788 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.063075 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.081095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.057610
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256730 6.985968
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.002605500011256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5648 %
Double Excitation Contribution : 8.4352 %
||T1||/||T2|| : 3.2947
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 | 37 | | 0.836876 |
| 1 3 | 2 1 | 38 | | -0.336747 |
| 1 3 | 3 1 | 39 | | -0.211510 |
| 1 3 | 4 1 | 40 | | 0.213308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.064338 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.080023 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.072323 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.092220 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.061060 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191379
Printed all double excitations greater than 0.058087
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.335798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2548684953 6.9353245477
2 0.3299637039 8.9787691224
3 0.3359987071 9.1429899141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.004466595227555
@@ 3 2 -106.929371386587661
@@ 3 3 -106.923336383352805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9361 %
Double Excitation Contribution (+/-): 0.8722 % / 2.1917 %
||T1||/||T2|| : 5.6248
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 | 37 | | 0.849351 |
| 1 3 | 2 1 | 38 | | -0.361248 |
| 1 3 | 3 1 | 39 | | -0.208578 |
| 1 3 | 4 1 | 40 | | 0.236134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.041558 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | 0.035744 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.046693 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.037243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9298 %
Double Excitation Contribution (+/-): 0.9748 % / 2.0954 %
||T1||/||T2|| : 5.6188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.809028 |
| 3 1 | 2 2 | 17 | | 0.497588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040451 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040352 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.036586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution (+/-): 0.7953 % / 2.0351 %
||T1||/||T2|| : 5.8592
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 | 37 | | 0.313764 |
| 1 3 | 2 1 | 38 | | 0.766909 |
| 1 3 | 3 1 | 39 | | -0.402463 |
| 1 3 | 4 1 | 40 | | -0.221046 |
| 1 3 | 6 1 | 42 | | 0.240017 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.037005 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.040725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
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= 0.335999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254871 6.935381
2 0.329966 8.978826
3 0.336001 9.143042
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 -106.923334465361322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9361 %
Double Excitation Contribution (+/-): 0.8722 % / 2.1917 %
||T1||/||T2|| : 5.6248
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 | 37 | | 0.849350 |
| 1 3 | 2 1 | 38 | | -0.361249 |
| 1 3 | 3 1 | 39 | | -0.208578 |
| 1 3 | 4 1 | 40 | | 0.236134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.041558 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | 0.035744 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.046693 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.037242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9298 %
Double Excitation Contribution (+/-): 0.9748 % / 2.0954 %
||T1||/||T2|| : 5.6188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.809028 |
| 3 1 | 2 2 | 17 | | 0.497588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040451 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040352 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.036586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution (+/-): 0.7953 % / 2.0351 %
||T1||/||T2|| : 5.8592
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 | 37 | | 0.313766 |
| 1 3 | 2 1 | 38 | | 0.766908 |
| 1 3 | 3 1 | 39 | | -0.402463 |
| 1 3 | 4 1 | 40 | | -0.221046 |
| 1 3 | 6 1 | 42 | | 0.240017 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.037005 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.040725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
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= 0.329966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254882 6.935703
2 0.329976 8.979098
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.929359311439541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9435 %
Double Excitation Contribution (+/-): 0.8698 % / 2.1868 %
||T1||/||T2|| : 5.6318
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 | 37 | | 0.849392 |
| 1 3 | 2 1 | 38 | | -0.361256 |
| 1 3 | 3 1 | 39 | | -0.208596 |
| 1 3 | 4 1 | 40 | | 0.236121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.041493 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | 0.035677 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.046631 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.037177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9371 %
Double Excitation Contribution (+/-): 0.9721 % / 2.0908 %
||T1||/||T2|| : 5.6257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.809083 |
| 3 1 | 2 2 | 17 | | 0.497593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.040385 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.040287 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.036522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035003
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254931 6.937015
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 -107.004404462402221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0351 %
Double Excitation Contribution (+/-): 0.8377 % / 2.1272 %
||T1||/||T2|| : 5.7208
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 | 37 | | 0.849679 |
| 1 3 | 2 1 | 38 | | -0.361610 |
| 1 3 | 3 1 | 39 | | -0.208512 |
| 1 3 | 4 1 | 40 | | 0.236429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.040641 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | 0.034893 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.045868 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.036269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034438
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.402146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3202315637 8.7139441164
2 0.3216422121 8.7523298113
3 0.4013401033 10.9210197501
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.939103526779959
@@ 4 2 -106.937692878404022
@@ 4 3 -106.857994987182920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6840 %
Double Excitation Contribution : 8.3160 %
||T1||/||T2|| : 3.3204
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 | 28 | | 0.567520 |
| 2 3 | 2 1 | 29 | | 0.331145 |
| 3 2 | 1 1 | 13 | | 0.567521 |
| 3 2 | 2 1 | 14 | | 0.331146 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.063142 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.063142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8907 %
Double Excitation Contribution : 8.1093 %
||T1||/||T2|| : 3.3662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.569865 |
| 2 3 | 2 1 | 29 | | -0.329281 |
| 3 2 | 1 1 | 13 | | 0.569861 |
| 3 2 | 2 1 | 14 | | 0.329279 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.062827 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.062828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.191719
Printed all double excitations greater than 0.056954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7162 %
Double Excitation Contribution : 8.2838 %
||T1||/||T2|| : 3.3274
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 | 28 | | -0.354177 |
| 2 3 | 2 1 | 29 | | 0.551968 |
| 3 2 | 1 1 | 13 | | -0.354253 |
| 3 2 | 2 1 | 14 | | 0.552087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.059377 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.059364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.191537
Printed all double excitations greater than 0.057563
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= 0.401340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320231 8.713933
2 0.321642 8.752315
3 0.401339 10.920994
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 -106.857995930288226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6840 %
Double Excitation Contribution : 8.3160 %
||T1||/||T2|| : 3.3204
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 | 28 | | 0.567522 |
| 2 3 | 2 1 | 29 | | 0.331143 |
| 3 2 | 1 1 | 13 | | 0.567522 |
| 3 2 | 2 1 | 14 | | 0.331144 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.063142 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.063142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8907 %
Double Excitation Contribution : 8.1093 %
||T1||/||T2|| : 3.3662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.569865 |
| 2 3 | 2 1 | 29 | | -0.329281 |
| 3 2 | 1 1 | 13 | | 0.569861 |
| 3 2 | 2 1 | 14 | | 0.329279 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.062827 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.062828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.191719
Printed all double excitations greater than 0.056954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7162 %
Double Excitation Contribution : 8.2838 %
||T1||/||T2|| : 3.3274
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 | 28 | | -0.354174 |
| 2 3 | 2 1 | 29 | | 0.551969 |
| 3 2 | 1 1 | 13 | | -0.354250 |
| 3 2 | 2 1 | 14 | | 0.552089 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.059377 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.059364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.191537
Printed all double excitations greater than 0.057563
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= 0.321642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320266 8.714888
2 0.321667 8.752992
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.937668556477902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8871 %
Double Excitation Contribution : 8.1129 %
||T1||/||T2|| : 3.3654
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 | 28 | | 0.568295 |
| 2 3 | 2 1 | 29 | | 0.331349 |
| 3 2 | 1 1 | 13 | | 0.568295 |
| 3 2 | 2 1 | 14 | | 0.331349 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.062158 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.062158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0995 %
Double Excitation Contribution : 7.9005 %
||T1||/||T2|| : 3.4143
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 | 28 | | -0.570639 |
| 2 3 | 2 1 | 29 | | -0.329505 |
| 3 2 | 1 1 | 13 | | 0.570639 |
| 3 2 | 2 1 | 14 | | 0.329505 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.061822 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.061822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056216
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320271 8.715018
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.939064052636937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8913 %
Double Excitation Contribution : 8.1087 %
||T1||/||T2|| : 3.3664
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 | 28 | | 0.568289 |
| 2 3 | 2 1 | 29 | | 0.331370 |
| 3 2 | 1 1 | 13 | | 0.568289 |
| 3 2 | 2 1 | 14 | | 0.331370 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.062137 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.062137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.191720
Printed all double excitations greater than 0.056952
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.400655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3176368838 8.6433392835
2 0.3213530591 8.7444615592
3 0.4001666594 10.8890887174
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.941698206726215
@@ 4 2 -106.937982031357251
@@ 4 3 -106.859168431077137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3229 %
Double Excitation Contribution (+/-): 0.6371 % / 2.0400 %
||T1||/||T2|| : 6.0294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.573716 |
| 2 3 | 2 1 | 29 | | 0.349169 |
| 3 2 | 1 1 | 13 | | 0.573716 |
| 3 2 | 2 1 | 14 | | 0.349169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007134 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007134 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007687 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007790 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007790 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007687 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017316 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022516 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014934 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017695 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012127 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010952 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012677 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011176 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011934 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012876 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014347 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014495 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015926 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008009 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009023 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008404 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009589 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008730 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010406 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010153 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012152 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.011999 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021264 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023009 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027787 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013556 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017009 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011810 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014054 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014737 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017689 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007246 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007146 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008880 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.010060 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006654 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007899 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007451 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012035 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010594 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.015137 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006927 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010813 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007729 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009183 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007994 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009668 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007754 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006945 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009905 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007754 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006945 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009905 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016476 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023580 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.031515 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019609 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008889 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013585 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011176 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011934 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012876 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014347 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014495 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015926 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008009 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009023 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008404 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009589 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008730 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010406 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023580 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031515 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019609 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.017316 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022516 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007246 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007146 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008880 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010060 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008889 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013585 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.017695 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012127 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010952 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012677 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010153 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012152 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014934 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006654 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007899 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021264 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027787 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017009 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.014054 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017689 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016476 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.011999 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007451 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012035 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015137 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010813 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009183 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009668 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023009 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010594 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013556 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006927 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011810 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007729 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014737 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.006545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2000 %
Double Excitation Contribution (+/-): 0.6725 % / 2.1275 %
||T1||/||T2|| : 5.8918
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 | 28 | | -0.585100 |
| 2 3 | 2 1 | 29 | | -0.339492 |
| 3 2 | 1 1 | 13 | | 0.585099 |
| 3 2 | 2 1 | 14 | | 0.339491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007300 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007300 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007873 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007873 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007873 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007873 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017766 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023046 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015354 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017816 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012155 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010824 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012421 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011452 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012207 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013173 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014691 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014810 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016255 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008187 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009212 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008556 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009774 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008918 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010620 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010338 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012376 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012724 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021832 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024125 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028482 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014205 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017403 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.012377 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014319 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015323 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017988 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007100 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006965 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008685 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009816 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007670 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007340 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011926 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010832 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014846 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007140 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010690 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008008 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008954 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008059 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009275 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007929 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007100 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010102 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007929 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007100 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010102 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017628 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024652 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032550 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020246 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010160 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.014188 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011452 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.012207 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013173 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014691 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.014810 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.016255 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008187 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.009212 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008556 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009774 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008918 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010620 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024653 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.032550 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.020246 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.017766 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023046 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007101 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006965 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008685 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009816 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.010160 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.014188 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017816 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012155 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010824 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012421 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010338 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012376 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015354 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007670 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021832 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.028482 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.017403 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.014319 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017988 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.017628 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012724 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007340 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011926 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014846 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010690 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008954 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009275 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.024125 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010832 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014205 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007140 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.012377 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.008008 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015323 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.006693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0385 %
Double Excitation Contribution (+/-): 0.8275 % / 2.1340 %
||T1||/||T2|| : 5.7242
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 | 28 | | -0.378897 |
| 2 3 | 2 1 | 29 | | 0.555537 |
| 3 2 | 1 1 | 13 | | -0.378868 |
| 3 2 | 2 1 | 14 | | 0.555492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006894 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006895 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007421 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007542 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007542 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007421 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011167 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015800 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010597 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.029612 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.018890 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016977 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021288 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007593 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007756 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007904 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.009993 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.010992 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009484 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010234 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007547 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007705 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.027588 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015597 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.019003 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.020014 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.013175 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.011145 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007591 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008859 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010662 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012683 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.010211 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.011450 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011532 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012883 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.013840 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.015645 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.007304 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.008386 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008519 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009720 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.008084 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009744 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.010211 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.012233 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015576 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019284 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.022573 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.025884 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009812 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.016498 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011552 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013955 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013686 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016579 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011495 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016583 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.022183 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012933 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007368 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009575 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016274 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021869 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007756 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007905 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009994 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.010993 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009485 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010235 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007548 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016584 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022184 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012934 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011168 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.015801 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.010212 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.011451 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011533 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012884 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.013842 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.015646 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.007305 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.008387 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008520 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009720 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016275 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021871 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.029615 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.018891 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016979 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021290 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007594 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007705 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.010598 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007369 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009576 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.008085 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009744 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.010211 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.012234 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015599 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.020015 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.011145 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008860 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.012684 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011496 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.027590 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015577 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019285 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.025886 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.016499 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013956 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016580 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.019005 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.022575 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013176 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009813 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.007592 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011553 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.010663 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.006884
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= 0.400167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317632 8.643217
2 0.321349 8.744339
3 0.400162 10.888958
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.859173249136759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3229 %
Double Excitation Contribution (+/-): 0.6372 % / 2.0400 %
||T1||/||T2|| : 6.0294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.573718 |
| 2 3 | 2 1 | 29 | | 0.349165 |
| 3 2 | 1 1 | 13 | | 0.573719 |
| 3 2 | 2 1 | 14 | | 0.349165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007134 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007134 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007687 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007790 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007790 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007687 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017316 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022516 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014934 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017695 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012127 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010952 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012677 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011176 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011934 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012876 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014347 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014495 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015926 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008009 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009023 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008404 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009589 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008730 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010406 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010153 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012152 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.011999 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021264 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023009 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027787 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013556 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017009 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011810 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014054 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014737 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017689 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007245 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007146 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008880 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.010060 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006654 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007899 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007450 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012035 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010594 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.015137 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006927 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010813 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007729 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009182 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007994 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009667 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007754 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006945 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009905 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007754 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006945 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009905 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016476 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023580 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.031515 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019609 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008889 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013585 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011176 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011934 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012876 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014347 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014495 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015926 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008009 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009023 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008404 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009589 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008730 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010406 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023580 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.031515 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019609 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.017316 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022516 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007245 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007146 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008880 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010060 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008889 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013585 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.017695 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012127 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010952 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012677 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010153 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012152 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014934 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006654 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007899 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021264 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027787 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.017009 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.014054 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017689 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016476 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.011999 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007450 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012035 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015137 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010813 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009182 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009667 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023009 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010594 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013556 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006927 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011810 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007729 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014737 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.006545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2000 %
Double Excitation Contribution (+/-): 0.6725 % / 2.1275 %
||T1||/||T2|| : 5.8918
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 | 28 | | -0.585100 |
| 2 3 | 2 1 | 29 | | -0.339492 |
| 3 2 | 1 1 | 13 | | 0.585099 |
| 3 2 | 2 1 | 14 | | 0.339491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007300 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007300 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007873 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007873 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007873 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007873 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017766 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023046 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015354 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017816 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012155 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010824 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012421 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011452 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012207 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013173 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014691 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014810 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016255 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008187 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009212 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008556 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009774 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008918 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010620 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010338 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012376 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012724 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021832 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024125 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028482 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.014205 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017403 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.012377 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014319 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015323 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017988 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007100 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006965 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008685 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009816 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007670 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007340 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011926 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010832 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014846 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007140 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010690 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008008 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008954 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008059 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009275 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007929 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007100 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010102 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007929 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007100 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010102 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017628 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024652 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032550 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.020246 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010160 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.014188 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011452 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.012207 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013173 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014691 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.014810 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.016255 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008187 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.009212 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008556 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009774 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008918 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010620 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024653 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.032550 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.020246 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.017766 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023046 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007101 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006965 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008685 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009816 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.010160 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.014188 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017816 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012155 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010824 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012421 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010338 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012376 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015354 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007670 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021832 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.028482 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.017403 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.014319 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017988 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.017628 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012724 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007340 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011926 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014846 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010690 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008954 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009275 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.024125 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010832 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014205 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007140 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.012377 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.008008 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015323 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.006693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0385 %
Double Excitation Contribution (+/-): 0.8275 % / 2.1340 %
||T1||/||T2|| : 5.7242
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 | 28 | | -0.378892 |
| 2 3 | 2 1 | 29 | | 0.555540 |
| 3 2 | 1 1 | 13 | | -0.378863 |
| 3 2 | 2 1 | 14 | | 0.555495 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006895 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006895 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007421 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007542 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007542 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007421 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011167 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015800 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010597 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.029612 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.018890 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016978 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021288 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007593 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007756 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007904 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.009993 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.010992 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009484 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010234 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007547 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007705 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.027588 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015597 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.019003 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.020014 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.013175 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.011144 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007591 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008859 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010662 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012683 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.010211 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.011450 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011532 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012883 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.013841 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.015645 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.007304 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.008386 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008519 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009720 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.008084 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009744 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.010211 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.012233 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.015576 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019284 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.022573 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.025884 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009812 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.016498 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011553 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013955 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013686 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016579 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011495 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016583 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.022182 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012933 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007368 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009575 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016274 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021869 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007756 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007905 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009994 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.010993 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009484 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010235 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007548 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016584 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022184 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012934 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011168 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.015801 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.010212 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.011451 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011533 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012884 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.013842 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.015646 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.007305 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.008387 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008520 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009720 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016275 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021871 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.029615 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.018891 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016979 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021290 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007594 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007705 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.010597 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007369 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009576 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.008085 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009745 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.010211 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.012234 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015598 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.020015 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.011145 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008860 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.012684 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011496 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.027590 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.015577 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019285 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.025887 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.016499 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013956 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016580 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.019004 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.022575 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013176 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009813 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.007591 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011554 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.010663 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.006884
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= 0.321349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317617 8.642791
2 0.321370 8.744911
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.937965497863019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3975 %
Double Excitation Contribution (+/-): 0.6181 % / 1.9844 %
||T1||/||T2|| : 6.1176
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 | 28 | | 0.574013 |
| 2 3 | 2 1 | 29 | | 0.349205 |
| 3 2 | 1 1 | 13 | | 0.574013 |
| 3 2 | 2 1 | 14 | | 0.349204 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007128 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007128 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007675 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007781 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007781 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007675 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017214 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022476 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014395 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017437 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011972 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010892 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012655 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.010839 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011630 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012580 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014058 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014250 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015698 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007915 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008935 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008335 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009520 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008709 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010383 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010143 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012140 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.011608 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020651 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022447 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027215 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013242 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016672 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011698 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013943 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014699 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017651 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007095 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007017 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008754 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009942 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006643 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007885 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007174 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011743 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010359 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014866 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006801 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010651 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007663 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009118 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007972 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009649 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007705 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006918 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009904 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007705 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006918 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009904 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016009 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023035 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.030994 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019302 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008641 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013312 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010839 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011630 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012580 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014058 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014250 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015698 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007915 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008935 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008335 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009520 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008709 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010383 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023035 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030994 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019302 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.017214 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022476 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007095 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007017 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008754 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009942 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008641 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013312 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.017437 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011972 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010892 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012655 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010143 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012140 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014395 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006643 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007885 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.020651 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027215 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.016672 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013944 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017651 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016009 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.011608 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007174 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011743 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.014866 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010651 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009118 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009649 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022447 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010359 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013242 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006801 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011698 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007663 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014699 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197380
Printed all double excitations greater than 0.006453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2768 %
Double Excitation Contribution (+/-): 0.6520 % / 2.0712 %
||T1||/||T2|| : 5.9768
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 | 28 | | -0.585497 |
| 2 3 | 2 1 | 29 | | -0.339391 |
| 3 2 | 1 1 | 13 | | 0.585497 |
| 3 2 | 2 1 | 14 | | 0.339391 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007296 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007296 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007863 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007863 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007863 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007863 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017661 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023008 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014815 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017559 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012003 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010759 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012392 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011104 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011893 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012865 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014391 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014558 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016021 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008091 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009122 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008484 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009703 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008897 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010597 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010327 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012363 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.012319 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021218 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023544 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027907 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013882 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.017062 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.012261 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.014207 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015283 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017953 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.006945 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006830 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008554 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009692 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007652 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007078 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011652 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010586 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014582 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007013 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010534 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007935 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008885 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.008028 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009253 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007880 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007074 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010103 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007880 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007074 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010103 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017206 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024124 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032029 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019939 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009984 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013942 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011104 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.011893 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.012865 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014391 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.014558 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.016021 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008091 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.009122 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008484 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009703 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008897 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010597 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024124 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.032029 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.019939 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.017661 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023008 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006945 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006830 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008554 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009692 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009984 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013942 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.017559 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.012003 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010759 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012392 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010327 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012363 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.014815 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007652 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021218 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.027907 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.017062 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.014207 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017953 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.017206 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012319 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007078 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011652 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.014582 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010534 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008885 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009253 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.023544 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010586 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013882 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007013 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.012261 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007935 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015283 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.006601
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317636 8.643307
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.941699375270673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4012 %
Double Excitation Contribution (+/-): 0.6171 % / 1.9817 %
||T1||/||T2|| : 6.1221
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 | 28 | | 0.574002 |
| 2 3 | 2 1 | 29 | | 0.349232 |
| 3 2 | 1 1 | 13 | | 0.574001 |
| 3 2 | 2 1 | 14 | | 0.349232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007128 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007128 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007675 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007780 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007780 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007675 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017210 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022469 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014376 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.017427 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011965 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010889 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012651 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.010825 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011613 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012565 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014040 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.014237 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015684 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007910 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008930 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008328 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009512 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008704 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010378 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010137 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012134 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.011595 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020627 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022422 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.027186 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013232 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016661 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011695 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013941 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014692 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017644 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007089 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007012 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008747 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009935 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006639 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007881 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007170 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011731 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010349 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014855 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006793 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010642 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007659 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009115 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007967 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009644 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007699 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006914 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009897 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007699 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006914 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009897 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015984 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023011 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.030968 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019290 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008630 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013300 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010825 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011613 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012565 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014040 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.014237 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015684 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007910 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008930 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008328 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009512 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008704 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010378 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023011 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.030968 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019290 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.017210 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022469 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007089 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007012 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008747 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009935 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008630 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013300 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.017427 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011965 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010889 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012651 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010137 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012134 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014376 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006639 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007881 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.020627 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.027186 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.016661 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013941 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017644 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015984 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.011595 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007170 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011731 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.014855 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010642 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009115 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009644 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022422 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010349 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.013232 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006793 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011695 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007659 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014692 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.006448
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9748603875
Total MP2 energy: -107.2533007721
Total CC2 energy: -107.2572304235
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2302667 | 6.26588 | 50537.701 | 92.23 |
| ^1A1 | 2 | 0.2911899 | 7.92368 | 63908.788 | 92.71 |
| ^1A1 | 3 | 0.2976434 | 8.09929 | 65325.176 | 91.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2293965 | 6.24220 | 50346.702 | 96.87 |
| ^3A1 | 2 | 0.2857414 | 7.77542 | 62712.978 | 97.54 |
| ^3A1 | 3 | 0.2896248 | 7.88109 | 63565.287 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2254820 | 6.13568 | 49487.580 | 92.22 |
| ^1B1 | 2 | 0.2971988 | 8.08719 | 65227.587 | 92.33 |
| ^1B1 | 3 | 0.3075430 | 8.36867 | 67497.890 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2248674 | 6.11895 | 49352.686 | 97.19 |
| ^3B1 | 2 | 0.2961126 | 8.05763 | 64989.212 | 97.02 |
| ^3B1 | 3 | 0.3051183 | 8.30269 | 66965.734 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2254820 | 6.13568 | 49487.580 | 92.22 |
| ^1B2 | 2 | 0.2971988 | 8.08719 | 65227.587 | 92.33 |
| ^1B2 | 3 | 0.3075430 | 8.36867 | 67497.890 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2248674 | 6.11895 | 49352.686 | 97.19 |
| ^3B2 | 2 | 0.2961126 | 8.05763 | 64989.212 | 97.02 |
| ^3B2 | 3 | 0.3051183 | 8.30269 | 66965.734 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2911896 | 7.92367 | 63908.732 | 92.33 |
| ^1A2 | 2 | 0.2924527 | 7.95804 | 64185.941 | 92.59 |
| ^1A2 | 3 | 0.3676310 | 10.00375 | 80685.672 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2896271 | 7.88115 | 63565.790 | 97.39 |
| ^3A2 | 2 | 0.2921417 | 7.94958 | 64117.691 | 97.25 |
| ^3A2 | 3 | 0.3666266 | 9.97642 | 80465.244 | 97.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0269637148
2 ^1A1 -106.9660405559
3 ^1A1 -106.9595870168
1 ^3A1 -107.0278339681
2 ^3A1 -106.9714890702
3 ^3A1 -106.9676056641
1 ^1B1 -107.0317484174
2 ^1B1 -106.9600316685
3 ^1B1 -106.9496874038
1 ^3B1 -107.0323630397
2 ^3B1 -106.9611177817
3 ^3B1 -106.9521120882
1 ^1B2 -107.0317484174
2 ^1B2 -106.9600316685
3 ^1B2 -106.9496874038
1 ^3B2 -107.0323630397
2 ^3B2 -106.9611177817
3 ^3B2 -106.9521120882
1 ^1A2 -106.9660408109
2 ^1A2 -106.9647777547
3 ^1A2 -106.8895994473
1 ^3A2 -106.9676033705
2 ^3A2 -106.9650887270
3 ^3A2 -106.8906037906
Total SCF energy: -106.9748603875
Total RSTAR energy: -107.2572304235
Total CCSD energy: -107.2508315804
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2702671 | 7.35434 | 59316.780 | 95.40 |
| ^1A1 | 2 | 0.3206472 | 8.72525 | 70373.921 | 95.32 |
| ^1A1 | 3 | 0.3371432 | 9.17413 | 73994.377 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2682040 | 7.29820 | 58863.979 | 98.36 |
| ^3A1 | 2 | 0.3110709 | 8.46467 | 68272.168 | 98.64 |
| ^3A1 | 3 | 0.3171886 | 8.63114 | 69614.860 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2585374 | 7.03516 | 56742.408 | 95.18 |
| ^1B1 | 2 | 0.3340301 | 9.08942 | 73311.123 | 95.43 |
| ^1B1 | 3 | 0.3395105 | 9.23855 | 74513.934 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2558185 | 6.96118 | 56145.679 | 98.43 |
| ^3B1 | 2 | 0.3316484 | 9.02461 | 72788.406 | 98.45 |
| ^3B1 | 3 | 0.3357979 | 9.13752 | 73699.113 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2585374 | 7.03516 | 56742.408 | 95.18 |
| ^1B2 | 2 | 0.3340301 | 9.08942 | 73311.123 | 95.43 |
| ^1B2 | 3 | 0.3395105 | 9.23855 | 74513.934 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2558185 | 6.96118 | 56145.679 | 98.43 |
| ^3B2 | 2 | 0.3316484 | 9.02461 | 72788.406 | 98.45 |
| ^3B2 | 3 | 0.3357979 | 9.13752 | 73699.113 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3206463 | 8.72523 | 70373.732 | 95.14 |
| ^1A2 | 2 | 0.3219717 | 8.76129 | 70664.609 | 95.39 |
| ^1A2 | 3 | 0.4021463 | 10.94296 | 88260.916 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3171862 | 8.63107 | 69614.318 | 98.54 |
| ^3A2 | 2 | 0.3214799 | 8.74791 | 70556.689 | 98.46 |
| ^3A2 | 3 | 0.4006548 | 10.90237 | 87933.559 | 98.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9805644443
2 ^1A1 -106.9301843987
3 ^1A1 -106.9136883873
1 ^3A1 -106.9826275532
2 ^3A1 -106.9397606898
3 ^3A1 -106.9336429374
1 ^1B1 -106.9922941430
2 ^1B1 -106.9168015247
3 ^1B1 -106.9113211134
1 ^3B1 -106.9950130437
2 ^3B1 -106.9191831967
3 ^3B1 -106.9150337101
1 ^1B2 -106.9922941430
2 ^1B2 -106.9168015247
3 ^1B2 -106.9113211134
1 ^3B2 -106.9950130437
2 ^3B2 -106.9191831967
3 ^3B2 -106.9150337101
1 ^1A2 -106.9301852592
2 ^1A2 -106.9288599261
3 ^1A2 -106.8486852550
1 ^3A2 -106.9336454059
2 ^3A2 -106.9293516497
3 ^3A2 -106.8501768018
Total SCF energy: -106.9748603875
Total RSTAR energy: -107.2508315804
Total CC3 energy: -107.2593350905
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2664162 | 7.24955 | 58471.595 | 91.35 |
| ^1A1 | 2 | 0.3202686 | 8.71495 | 70290.826 | 92.27 |
| ^1A1 | 3 | 0.3338968 | 9.08580 | 73281.886 | 90.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2648746 | 7.20760 | 58133.245 | 96.56 |
| ^3A1 | 2 | 0.3124214 | 8.50142 | 68568.562 | 97.58 |
| ^3A1 | 3 | 0.3176331 | 8.64324 | 69712.417 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2567296 | 6.98597 | 56345.632 | 91.56 |
| ^1B1 | 2 | 0.3317441 | 9.02722 | 72809.410 | 91.70 |
| ^1B1 | 3 | 0.3391872 | 9.22975 | 74442.983 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2549306 | 6.93702 | 55950.805 | 97.04 |
| ^3B1 | 2 | 0.3299758 | 8.97910 | 72421.312 | 96.94 |
| ^3B1 | 3 | 0.3360006 | 9.14304 | 73743.613 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2567296 | 6.98597 | 56345.632 | 91.56 |
| ^1B2 | 2 | 0.3317441 | 9.02722 | 72809.410 | 91.70 |
| ^1B2 | 3 | 0.3391872 | 9.22975 | 74442.983 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2549306 | 6.93702 | 55950.805 | 97.04 |
| ^3B2 | 2 | 0.3299758 | 8.97910 | 72421.312 | 96.94 |
| ^3B2 | 3 | 0.3360006 | 9.14304 | 73743.613 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3202710 | 8.71502 | 70291.367 | 91.89 |
| ^1A2 | 2 | 0.3216665 | 8.75299 | 70597.643 | 92.10 |
| ^1A2 | 3 | 0.4013392 | 10.92099 | 88083.763 | 91.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3176357 | 8.64331 | 69712.981 | 97.40 |
| ^3A2 | 2 | 0.3213696 | 8.74491 | 70532.472 | 97.28 |
| ^3A2 | 3 | 0.4001618 | 10.88896 | 87825.372 | 97.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9929188967
2 ^1A1 -106.9390665171
3 ^1A1 -106.9254382457
1 ^3A1 -106.9944605354
2 ^3A1 -106.9469137303
3 ^3A1 -106.9417019457
1 ^1B1 -107.0026055000
2 ^1B1 -106.9275910069
3 ^1B1 -106.9201479010
1 ^3B1 -107.0044044624
2 ^3B1 -106.9293593114
3 ^3B1 -106.9233344654
1 ^1B2 -107.0026055000
2 ^1B2 -106.9275910069
3 ^1B2 -106.9201479010
1 ^3B2 -107.0044044624
2 ^3B2 -106.9293593114
3 ^3B2 -106.9233344654
1 ^1A2 -106.9390640526
2 ^1A2 -106.9376685565
3 ^1A2 -106.8579959303
1 ^3A2 -106.9416993753
2 ^3A2 -106.9379654979
3 ^3A2 -106.8591732491
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5940.394 723.448
Date and time (Linux) : Wed Oct 9 17:25:16 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 39 minutes 2 seconds
Total wall time used in DALTON: 12 minutes 4 seconds
Date and time (Linux) : Wed Oct 9 17:25:16 2019
Host name : nazare072.cluster
Reference in New Issue Copy Permalink