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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:48:04 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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 0.59333316 Isotope 1
3 : 0.00000000 0.00000000 -1.60666684 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 -1.6066668363
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.944495 0.000000 1.000000 0.000000
IC 6.944495 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 72774.05 MHz ( 2.427481 cm-1)
@ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634
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 1.07 seconds
Total CPU time used in HERMIT: 1.11 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
-26.383339 -2.600237 -1.544705 -0.675760 -0.180168
-0.104991
Huckel EWMO eigenvalues for symmetry : 2
-0.740306 -0.119694
Huckel EWMO eigenvalues for symmetry : 3
-0.740306 -0.119694
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:48:04 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.738767343 1.86D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.968109
@ MULPOP Li 0.81; F -0.81;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.855381814 7.53D-01 -1.17D-01 4 1 1 0
Virial theorem: -V/T = 2.003234
@ MULPOP Li 0.33; F -0.33;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.876093977 1.52D-01 -2.07D-02 4 1 1 0
Virial theorem: -V/T = 1.990765
@ MULPOP Li 0.37; F -0.37;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.878383983 3.25D-02 -2.29D-03 4 1 1 0
Virial theorem: -V/T = 1.992536
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 5 -106.878612272 7.95D-03 -2.28D-04 4 1 1 0
Virial theorem: -V/T = 1.992440
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 6 -106.878628229 1.59D-03 -1.60D-05 4 1 1 0
Virial theorem: -V/T = 1.992462
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 7 -106.878628781 2.46D-04 -5.52D-07 4 1 1 0
Virial theorem: -V/T = 1.992469
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 8 -106.878628789 3.31D-05 -7.98D-09 4 1 1 0
Virial theorem: -V/T = 1.992468
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 9 -106.878628789 6.01D-06 -1.58D-10 4 1 1 0
Virial theorem: -V/T = 1.992468
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 10 -106.878628789 1.05D-06 -5.16D-12 4 1 1 0
Virial theorem: -V/T = 1.992468
@ MULPOP Li 0.34; F -0.34;
-----------------------------------------------------------------------------
@ 11 -106.878628789 3.39D-07 -9.95D-14 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.878628789127 3.39D-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 -26.12919728 -2.40366426 -1.41497697 -0.53328457 0.00818864
0.06049063 0.11497786 0.19306913 0.23756167 0.30437048
0.39190036 0.57676137 0.74704348 0.75111089 0.77125620
0.99679869 1.16241593 1.32258425 1.61120343 2.23699080
2.57411623 3.35400903 3.94929333 4.79382791
2 B1 -0.53110057 0.04160535 0.14941906 0.27601399 0.42002416
0.73664117 0.77431723 0.92850583 1.01659764 1.36300376
2.82108811 4.41627138 7.49598844 7.50850263 9.20054378
9.49826781
3 B2 -0.53110057 0.04160535 0.14941906 0.27601399 0.42002416
0.73664117 0.77431723 0.92850583 1.01659764 1.36300376
2.82108811 4.41627138 7.49598844 7.50850263 9.20054378
9.49826781
4 A2 0.23756167 0.74704348 0.77125620 2.57411623 7.49224361
9.12236099
E(LUMO) : 0.00818864 au (symmetry 1)
- E(HOMO) : -0.53110057 au (symmetry 3)
------------------------------------------
gap : 0.53928920 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.577 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.878628789127
@ Nuclear repulsion: 12.272727272727
@ Electronic energy: -119.151356061854
@ Final gradient norm: 0.000000338995
Date and time (Linux) : Wed Oct 9 16:48:04 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0001 0.9734 0.1392 -0.0481 0.0300 0.0066 0.0486
2 Li :s 0.0003 0.0137 -0.4548 0.8142 -0.2292 -0.1730 0.8537
3 Li :s 0.0034 -0.0281 0.0679 -0.1686 0.4878 0.2088 0.9071
4 Li :s 0.0001 -0.0083 0.2206 -0.3995 -1.2127 -0.7756 -2.7780
5 Li :pz 0.0049 -0.0910 -0.5406 1.3517 0.1464 -0.4086 -0.8303
6 Li :pz -0.0028 0.0477 0.2817 -0.7604 -0.0127 0.9950 -0.4002
7 Li :pz -0.0019 0.0350 0.2071 -0.5144 0.4264 -1.1164 0.8036
8 Li :dxx -0.0003 0.0025 0.0233 -0.0410 -0.0213 0.0128 -0.0298
9 Li :dyy -0.0003 0.0025 0.0233 -0.0410 -0.0213 0.0128 -0.0298
10 Li :dzz 0.0001 -0.0008 -0.0189 0.0595 -0.0272 -0.0387 -0.0922
11 Li :dxx -0.0005 0.0019 0.0219 -0.0317 0.0823 0.0320 0.3023
12 Li :dyy -0.0005 0.0019 0.0219 -0.0317 0.0823 0.0320 0.3023
13 Li :dzz -0.0003 0.0030 0.0244 -0.0736 0.0575 0.1564 0.4676
14 Li :fxxz 0.0001 0.0017 0.0081 -0.0191 0.0031 -0.0270 0.0223
15 Li :fyyz 0.0001 0.0017 0.0081 -0.0191 0.0031 -0.0270 0.0223
16 Li :fzzz 0.0001 0.0013 -0.0011 -0.0003 0.0023 -0.0270 0.0250
17 F :s 0.9945 -0.0024 0.0072 0.0050 -0.0004 -0.0058 -0.0080
18 F :s -0.0182 0.1137 -0.9433 -0.0225 0.0258 0.0338 -0.0241
19 F :s 0.0071 -0.0034 -0.0150 0.0315 -0.0037 0.0048 -0.0029
20 F :s -0.0028 0.0053 0.1535 -0.4267 0.0584 0.1147 0.1942
21 F :pz -0.0005 -0.0657 0.0299 -0.9555 0.0081 0.0290 0.0081
22 F :pz 0.0000 0.0005 0.0283 -0.0203 0.0029 0.0240 0.0074
23 F :pz 0.0009 0.0074 -0.0259 0.0381 -0.0112 -0.0588 -0.1262
27 F :dxx 0.0030 -0.0029 -0.0127 0.0223 -0.0042 0.0005 -0.0053
28 F :dyy 0.0030 -0.0029 -0.0127 0.0223 -0.0042 0.0005 -0.0053
29 F :dzz 0.0029 0.0034 -0.0196 0.0350 -0.0014 0.0038 -0.0009
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0853 -0.0000 -0.0521 -0.1199 0.1798 -0.0000 0.0105
2 Li :s 0.7677 -0.0000 -0.0326 0.4241 0.5052 -0.0000 0.1393
3 Li :s 0.4979 0.0000 -0.2856 0.2460 -0.6843 0.0000 -0.6747
4 Li :s -1.4951 -0.0000 -0.4739 1.7043 -1.1244 0.0000 -0.2669
5 Li :pz -0.8422 0.0000 -1.7194 -0.5336 -2.0369 -0.0000 0.1073
6 Li :pz 1.9279 -0.0000 2.5468 1.1360 2.5211 -0.0000 0.4903
7 Li :pz -0.4165 -0.0000 0.0514 -0.0869 0.3368 0.0000 -0.2020
8 Li :dxx -0.0940 -0.1276 0.1647 0.0903 -0.3822 0.5945 0.1766
9 Li :dyy -0.0940 0.1276 0.1647 0.0903 -0.3822 -0.5945 0.1766
10 Li :dzz -0.0307 0.0000 -0.1447 0.3657 0.0608 0.0000 -0.1563
11 Li :dxx 0.4052 0.5855 -0.1091 -0.6704 0.5471 -0.3793 -0.0051
12 Li :dyy 0.4052 -0.5855 -0.1091 -0.6704 0.5471 0.3793 -0.0051
13 Li :dzz -0.2195 -0.0000 0.8640 -0.8910 0.0505 0.0000 0.4210
14 Li :fxxz -0.0861 -0.0208 -0.0511 -0.1169 -0.2434 -0.2907 -0.4844
15 Li :fyyz -0.0861 0.0208 -0.0511 -0.1169 -0.2434 0.2907 -0.4844
16 Li :fzzz -0.0929 0.0000 -0.0796 -0.1090 -0.2866 0.0000 0.2220
17 F :s -0.0089 -0.0000 -0.0331 0.0186 -0.0144 0.0000 -0.0036
18 F :s -0.1291 0.0000 -0.2692 0.1177 0.1628 0.0000 0.0487
19 F :s -0.0520 0.0000 0.1025 0.0075 -0.1172 0.0000 -0.0891
20 F :s 0.3545 -0.0000 -0.2964 -0.4625 1.3008 -0.0000 0.0811
21 F :pz 0.0131 -0.0000 -0.2079 0.0130 -0.1980 0.0000 -0.1170
22 F :pz 0.0756 0.0000 0.1201 -0.0301 0.1301 -0.0000 0.0699
23 F :pz 0.0068 -0.0000 -0.3954 0.3261 -0.0193 0.0000 -0.4708
24 F :dxx -0.0039 -0.0001 0.0131 -0.0016 -0.0100 -0.0012 -0.0080
25 F :dyy -0.0039 0.0001 0.0131 -0.0016 -0.0100 0.0012 -0.0080
26 F :dzz -0.0040 -0.0000 0.0108 0.0001 -0.0062 -0.0000 -0.0065
27 F :dxx -0.0365 0.0071 0.0684 0.0141 -0.0969 0.0086 -0.0798
28 F :dyy -0.0365 -0.0071 0.0684 0.0141 -0.0969 -0.0086 -0.0798
29 F :dzz -0.0489 0.0000 0.0837 -0.0017 -0.0951 0.0000 -0.0521
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.4860 -0.2055 -0.0831 0.5832 -3.5277 0.2716 0.0000
2 Li :px 0.1987 0.5616 1.8752 -1.3191 3.7052 -0.1867 -0.0000
3 Li :px 0.1950 -1.1703 -1.0038 0.1746 0.7262 -0.0933 -0.0000
4 Li :dxz -0.0343 -0.0187 0.0392 0.2913 0.2690 -0.5836 0.0000
5 Li :dxz -0.0184 0.1042 -0.3977 -1.1405 -0.3816 0.5676 -0.0000
6 Li :fxxx 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 -0.2041
7 Li :fxyy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 0.6124
8 Li :fxzz -0.0017 -0.0199 -0.0695 0.0965 -0.1754 0.6571 -0.0000
9 F :px -0.8915 0.0628 -0.1275 0.2404 0.2594 0.0273 0.0000
10 F :px -0.0252 0.0075 -0.0285 -0.1442 -0.1023 -0.0223 -0.0000
11 F :px -0.0240 0.0104 -0.0040 0.1019 0.1571 -0.4468 -0.0000
13 F :dxz 0.0211 -0.0015 0.0060 0.0055 0.0285 0.0262 -0.0000
14 F :fxxx 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 -0.0001
15 F :fxyy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 0.0002
16 F :fxzz -0.0008 -0.0005 0.0014 0.0117 0.0069 0.0027 0.0000
Orbital 8 9 10 11
1 Li :px 1.5564 -7.0426 -4.4162 -5.4854
2 Li :px 0.4972 2.9847 2.5566 2.8521
3 Li :px -0.9662 2.9077 1.6400 2.1120
4 Li :dxz -1.5698 -1.5774 -1.4976 -1.2824
5 Li :dxz 0.3893 0.3273 -0.3331 0.1768
6 Li :fxxx -0.2446 0.3695 0.0018 0.1226
7 Li :fxyy -0.2446 0.3695 0.0018 0.1226
8 Li :fxzz -0.9243 -0.4134 -0.8134 -0.3249
9 F :px 0.2264 0.3304 -0.1277 -0.3194
10 F :px 0.0123 0.1012 -1.6699 0.1173
11 F :px 1.2572 1.3564 3.8255 1.8832
12 F :dxz 0.0055 0.0195 0.0119 0.0023
13 F :dxz -0.0591 -0.0162 0.0656 -1.1524
14 F :fxxx -0.0028 -0.0085 0.1089 -0.0177
15 F :fxyy -0.0028 -0.0085 0.1089 -0.0177
16 F :fxzz -0.0016 -0.0081 0.1086 -0.0117
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.4860 -0.2055 -0.0831 0.5832 -3.5277 0.2716 -0.0000
2 Li :py 0.1987 0.5616 1.8752 -1.3191 3.7052 -0.1867 -0.0000
3 Li :py 0.1950 -1.1703 -1.0038 0.1746 0.7262 -0.0933 0.0000
4 Li :dyz -0.0343 -0.0187 0.0392 0.2913 0.2690 -0.5836 0.0000
5 Li :dyz -0.0184 0.1042 -0.3977 -1.1405 -0.3816 0.5676 -0.0000
6 Li :fxxy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 0.6124
7 Li :fyyy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 -0.2041
8 Li :fyzz -0.0017 -0.0199 -0.0695 0.0965 -0.1754 0.6571 -0.0000
9 F :py -0.8915 0.0628 -0.1275 0.2404 0.2594 0.0273 -0.0000
10 F :py -0.0252 0.0075 -0.0285 -0.1442 -0.1023 -0.0223 0.0000
11 F :py -0.0240 0.0104 -0.0040 0.1019 0.1571 -0.4468 0.0000
13 F :dyz 0.0211 -0.0015 0.0060 0.0055 0.0285 0.0262 0.0000
14 F :fxxy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 0.0002
15 F :fyyy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 -0.0001
16 F :fyzz -0.0008 -0.0005 0.0014 0.0117 0.0069 0.0027 0.0000
Orbital 8 9 10 11
1 Li :py 1.5564 -7.0426 -4.4162 -5.4854
2 Li :py 0.4972 2.9847 2.5566 2.8521
3 Li :py -0.9662 2.9077 1.6400 2.1120
4 Li :dyz -1.5698 -1.5774 -1.4976 -1.2824
5 Li :dyz 0.3893 0.3273 -0.3331 0.1768
6 Li :fxxy -0.2446 0.3695 0.0018 0.1226
7 Li :fyyy -0.2446 0.3695 0.0018 0.1226
8 Li :fyzz -0.9243 -0.4134 -0.8134 -0.3249
9 F :py 0.2264 0.3304 -0.1277 -0.3194
10 F :py 0.0123 0.1012 -1.6699 0.1173
11 F :py 1.2572 1.3564 3.8255 1.8832
12 F :dyz 0.0055 0.0195 0.0119 0.0023
13 F :dyz -0.0591 -0.0162 0.0656 -1.1524
14 F :fxxy -0.0028 -0.0085 0.1089 -0.0177
15 F :fyyy -0.0028 -0.0085 0.1089 -0.0177
16 F :fyzz -0.0016 -0.0081 0.1086 -0.0117
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2551 -1.1890 0.8321 -0.3005 0.0633 0.1105
2 Li :dxy 1.1710 0.7587 -0.4835 0.1071 -0.0391 -0.0374
3 Li :fxyz -0.0417 0.5815 0.8165 -0.3036 0.0203 0.1147
4 F :dxy -0.0001 0.0023 0.0157 -0.0080 -0.0290 1.1709
5 F :dxy 0.0143 -0.0172 -0.0042 1.0725 0.0036 -0.6403
6 F :fxyz -0.0011 0.0014 0.0007 -0.0036 1.0008 0.0311
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:48:04 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.1875813568809122
Iter. 1: Coupled cluster CC2 energy : -107.1874462346247583
Iter. 2: Coupled cluster CC2 energy : -107.1903056788083433
Iter. 3: Coupled cluster CC2 energy : -107.1911684071690729
Iter. 4: Coupled cluster CC2 energy : -107.1910399930098947
Iter. 5: Coupled cluster CC2 energy : -107.1910274804281187
Iter. 6: Coupled cluster CC2 energy : -107.1910465547943829
Iter. 7: Coupled cluster CC2 energy : -107.1910481714377852
Iter. 8: Coupled cluster CC2 energy : -107.1910467242222182
Iter. 9: Coupled cluster CC2 energy : -107.1910468705175958
Iter. 10: Coupled cluster CC2 energy : -107.1910469147242395
Iter. 11: Coupled cluster CC2 energy : -107.1910469315623402
Iter. 12: Coupled cluster CC2 energy : -107.1910469317966630
CC2 energy converged to within 0.10D-07 is -107.191046931797
Final 2-norm of the CC vector function: 2.00255831D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8786287891
Total MP2 energy: -107.1875813569
Total CC2 energy: -107.1910469318
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2395951852 6.5197166398
2 0.3214968128 8.7483732957
3 0.3409432171 9.2775368736
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.951451746578613
@@ 1 2 -106.869550118985373
@@ 1 3 -106.850103714721328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7183 %
Double Excitation Contribution : 7.2817 %
||T1||/||T2|| : 3.5683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.838082 |
| 1 1 | 2 4 | 86 | | 0.297320 |
| 1 1 | 3 4 | 87 | | -0.297428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.065897 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.061697 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.060550 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.062814 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.061697 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.060550 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.062814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.192581
Printed all double excitations greater than 0.053969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7134 %
Double Excitation Contribution : 7.2866 %
||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 | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.239461 |
| 1 1 | 2 4 | 86 | | -0.838839 |
| 1 1 | 3 4 | 87 | | -0.299000 |
| 1 1 | 4 4 | 88 | | 0.197167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.075938 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.056901 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.065873 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.055306 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.056901 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.065873 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.055306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
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 : 9.2775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3647 %
Double Excitation Contribution : 6.6353 %
||T1||/||T2|| : 3.7511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.607727 |
| 2 2 | 2 1 | 114 | | 0.288716 |
| 3 3 | 1 1 | 128 | | 0.607727 |
| 3 3 | 2 1 | 129 | | -0.288716 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.061713 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.054449 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.061713 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.054449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.193251
Printed all double excitations greater than 0.051518
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2387906071 6.4978229557
2 0.3188837146 8.6772672752
3 0.3343957641 9.0993716161
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.952256324691007
@@ 1 2 -106.872163217235382
@@ 1 3 -106.856651167658825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1125 %
Double Excitation Contribution (+/-): 1.0429 % / 1.8446 %
||T1||/||T2|| : 5.7994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.852140 |
| 1 1 | 2 4 | 86 | | 0.313477 |
| 1 1 | 3 4 | 87 | | -0.301157 |
| 1 1 | 4 4 | 88 | | -0.201246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.008445 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.008411 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.013975 |
| 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.008453 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.008090 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.007395 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008185 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.010478 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012288 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.013018 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.010492 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.008462 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010414 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.008187 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.032728 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.019312 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007064 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023905 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014315 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.015537 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.019070 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.012601 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.007903 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.010820 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.008241 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.009569 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008822 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007122 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.008566 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.015801 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.018487 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.026969 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.031419 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.028021 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.030723 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.028310 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.031944 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.013159 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.015128 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.020161 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.021765 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.022282 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.023790 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.007692 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.007784 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.007873 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.010335 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.009477 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.010831 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.008957 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.010701 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.006955 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.007509 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.008039 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008555 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.008815 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.010971 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.007929 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.008631 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.010622 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.012477 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007973 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008448 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.007403 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.008566 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.015801 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.018487 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.026969 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.031419 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.028021 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.030723 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.028310 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.031944 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.013159 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.015128 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.020161 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.021765 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.022282 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.023790 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.007692 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.007784 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.007873 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.010335 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.009477 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.010831 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.008957 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.010701 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.006955 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.007509 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.008039 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008555 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.008815 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.010971 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.007929 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.008631 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.010622 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.012477 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007973 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008448 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.007403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.006797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1275 %
Double Excitation Contribution (+/-): 1.0616 % / 1.8109 %
||T1||/||T2|| : 5.8149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.252473 |
| 1 1 | 2 4 | 86 | | -0.842246 |
| 1 1 | 3 4 | 87 | | -0.314631 |
| 1 1 | 4 4 | 88 | | 0.203548 |
| 1 1 | 6 4 | 90 | | 0.211417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 3 | 90 58 | (+) 4063 | 0.007667 |
| 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | -0.008345 |
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.013746 |
| 1 1 1 1 | 15 2 4 3 | 99 58 | (+) 4909 | -0.007962 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008303 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | 0.007403 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.008054 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.010288 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.011909 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.012857 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.009695 |
| 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | -0.008254 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.009828 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.011544 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007614 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.009063 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.033431 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.018560 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.009009 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.022216 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.017817 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.016415 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.017847 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.010949 |
| 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.007818 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.011592 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.008417 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.007152 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008561 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.009782 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.010807 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010309 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.009914 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.009680 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.010463 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.006821 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.007024 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.007466 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.016397 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.017490 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.026328 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.028392 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.029211 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.032848 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.025072 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.027626 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.014539 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.016627 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.017526 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.019412 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.023660 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.025065 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | -0.007610 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | -0.007681 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.009628 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.010608 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.011005 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.011407 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.009763 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.010638 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.006791 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007368 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.008550 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.009046 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006878 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008561 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.009782 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.010807 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010309 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.009914 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.009680 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.010463 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.006821 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.007024 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.007466 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.016397 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.017490 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.026328 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.028392 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.029211 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.032848 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.025072 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.027626 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.014539 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.016627 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.017526 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.019412 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.023660 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.025065 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | -0.007610 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | -0.007681 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.009628 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.010608 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.011005 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.011407 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.009763 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.010638 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.006791 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007368 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.008550 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.009046 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.006779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7619 %
Double Excitation Contribution (+/-): 0.8770 % / 1.3611 %
||T1||/||T2|| : 6.6092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.591422 |
| 2 2 | 2 1 | 114 | | -0.326548 |
| 3 3 | 1 1 | 128 | | 0.591422 |
| 3 3 | 2 1 | 129 | | -0.326548 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006461 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (+) 6392 | -0.007186 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.007418 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.006753 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009339 |
| 2 1 2 1 | 1 15 1 3 | 113 71 | (-) 6399 | 0.006375 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.009118 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.018615 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.020069 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.008069 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.008518 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.010643 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.010926 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.011554 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.011935 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006241 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006313 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.008508 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.009082 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009054 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010005 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009758 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010102 |
| 2 1 2 1 | 1 16 1 4 | 113 100 | (-) 6428 | 0.006163 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006461 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (+) 8192 | -0.007186 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.007418 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.006753 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009339 |
| 3 1 3 1 | 1 15 1 3 | 128 71 | (-) 8199 | 0.006375 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.009118 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.018615 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.020069 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.008069 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.008518 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.010643 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.010926 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.011554 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.011935 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006241 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006313 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.008508 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.009082 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009054 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.010005 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009758 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010102 |
| 3 1 3 1 | 1 16 1 4 | 128 100 | (-) 8228 | 0.006163 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.016892 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.023500 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.021741 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.010756 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.015385 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.018964 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008841 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010135 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008799 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009449 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.023129 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023851 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.014612 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.020955 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020387 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.018624 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.018743 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008859 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009699 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.011741 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.013326 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014835 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016611 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023851 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.014612 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018137 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.010181 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007627 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011101 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008686 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.006105 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007605 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006511 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008175 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.020955 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.020387 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010181 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007627 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.018624 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.018743 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011101 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008686 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008859 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009699 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.011741 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.013326 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.006105 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007605 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014835 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016611 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006511 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008175 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.016892 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.023500 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.021741 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.010756 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.015385 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.018964 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.008841 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010135 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.008799 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.009449 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006159 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006720 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006720 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006159 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006720 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197749
Printed all double excitations greater than 0.005984
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713266085 7.3831725909
2 0.3108755005 8.4593526845
3 0.3529518372 9.6043080488
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.919720323275683
@@ 2 2 -106.880171431337743
@@ 2 3 -106.838095094626595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0162 %
Double Excitation Contribution : 6.9838 %
||T1||/||T2|| : 3.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.838805 |
| 1 2 | 2 1 | 62 | | 0.306787 |
| 1 2 | 3 1 | 63 | | -0.286865 |
| 1 2 | 4 1 | 64 | | -0.197930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.054232 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.059953 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.058221 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.059980 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072318 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.067403 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.070468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192890
Printed all double excitations greater than 0.052854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7003 %
Double Excitation Contribution : 7.2997 %
||T1||/||T2|| : 3.5636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.860749 |
| 2 1 | 2 4 | 47 | | -0.399460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064447 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.067485 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.061530 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062198 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.066264 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.060729 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.071240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.192562
Printed all double excitations greater than 0.054036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1538 %
Double Excitation Contribution : 6.8462 %
||T1||/||T2|| : 3.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.252919 |
| 1 2 | 2 1 | 62 | | 0.834254 |
| 1 2 | 3 1 | 63 | | 0.305444 |
| 1 2 | 4 1 | 64 | | -0.202201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.060374 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.063353 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.075137 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.060156 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.054483 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054744 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.063393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193032
Printed all double excitations greater than 0.052330
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2701807828 7.3519930870
2 0.3097461104 8.4286204189
3 0.3508157251 9.5461814827
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.920866148993625
@@ 2 2 -106.881300821349626
@@ 2 3 -106.840231206692607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5480 %
Double Excitation Contribution (+/-): 0.7665 % / 1.6855 %
||T1||/||T2|| : 6.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.849604 |
| 1 2 | 2 1 | 62 | | 0.327803 |
| 1 2 | 3 1 | 63 | | -0.287464 |
| 1 2 | 4 1 | 64 | | -0.218504 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.032408 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.033546 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.033424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1480 %
Double Excitation Contribution (+/-): 1.0028 % / 1.8492 %
||T1||/||T2|| : 5.8363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.872943 |
| 2 1 | 2 4 | 47 | | -0.419628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.033802 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.036031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4822 %
Double Excitation Contribution (+/-): 0.7958 % / 1.7220 %
||T1||/||T2|| : 6.2223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.284629 |
| 1 2 | 2 1 | 62 | | 0.834893 |
| 1 2 | 3 1 | 63 | | 0.310868 |
| 1 2 | 4 1 | 64 | | -0.224207 |
| 1 2 | 6 1 | 66 | | -0.202775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.034576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197466
Printed all double excitations greater than 0.031735
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713266085 7.3831725908
2 0.3108755005 8.4593526845
3 0.3529518372 9.6043080488
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.919720323275698
@@ 3 2 -106.880171431337743
@@ 3 3 -106.838095094626610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0162 %
Double Excitation Contribution : 6.9838 %
||T1||/||T2|| : 3.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.838805 |
| 1 3 | 2 1 | 68 | | 0.306787 |
| 1 3 | 3 1 | 69 | | -0.286865 |
| 1 3 | 4 1 | 70 | | -0.197930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072318 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.067403 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.070468 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.054232 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.059953 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.058221 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.059980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192890
Printed all double excitations greater than 0.052854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7003 %
Double Excitation Contribution : 7.2997 %
||T1||/||T2|| : 3.5636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.860749 |
| 3 1 | 2 4 | 47 | | -0.399460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062198 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.066264 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.060729 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064447 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.067485 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.061530 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.071240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.192562
Printed all double excitations greater than 0.054036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1538 %
Double Excitation Contribution : 6.8462 %
||T1||/||T2|| : 3.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.252919 |
| 1 3 | 2 1 | 68 | | 0.834254 |
| 1 3 | 3 1 | 69 | | 0.305444 |
| 1 3 | 4 1 | 70 | | -0.202201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.060374 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054744 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.063393 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.063353 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.075137 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.060156 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.054483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193032
Printed all double excitations greater than 0.052330
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2701807828 7.3519930870
2 0.3097461104 8.4286204189
3 0.3508157251 9.5461814827
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.920866148993639
@@ 3 2 -106.881300821349626
@@ 3 3 -106.840231206692607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5480 %
Double Excitation Contribution (+/-): 0.7665 % / 1.6855 %
||T1||/||T2|| : 6.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.849604 |
| 1 3 | 2 1 | 68 | | 0.327803 |
| 1 3 | 3 1 | 69 | | -0.287464 |
| 1 3 | 4 1 | 70 | | -0.218504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.032408 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.033546 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.033424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1480 %
Double Excitation Contribution (+/-): 1.0028 % / 1.8492 %
||T1||/||T2|| : 5.8363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.872943 |
| 3 1 | 2 4 | 47 | | -0.419628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.033802 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.036031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4822 %
Double Excitation Contribution (+/-): 0.7958 % / 1.7220 %
||T1||/||T2|| : 6.2223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.284629 |
| 1 3 | 2 1 | 68 | | 0.834893 |
| 1 3 | 3 1 | 69 | | 0.310868 |
| 1 3 | 4 1 | 70 | | -0.224207 |
| 1 3 | 6 1 | 72 | | -0.202775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.034576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197466
Printed all double excitations greater than 0.031735
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409430680 9.2775328172
2 0.3421833126 9.3112815898
3 0.4196164756 11.4183451386
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.850103863790480
@@ 4 2 -106.848863619180605
@@ 4 3 -106.771430456188341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0733 %
Double Excitation Contribution : 6.9267 %
||T1||/||T2|| : 3.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.606771 |
| 2 3 | 2 1 | 41 | | -0.288259 |
| 3 2 | 1 1 | 25 | | 0.606783 |
| 3 2 | 2 1 | 26 | | -0.288265 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012680 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012680 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.013804 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013477 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013477 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.013803 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010866 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013475 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015467 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.019332 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.013165 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.032151 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.049519 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.051743 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.046807 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021564 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.030880 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.038331 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.015404 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014272 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.021010 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.017665 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.020319 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.012660 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.013429 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.016094 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.041822 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.022883 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.024774 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.018918 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.020708 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.020850 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.012727 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021564 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.030880 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.038330 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014273 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.021010 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.017665 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.020319 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.012660 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013429 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.016094 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.028931 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.044030 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.045880 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.040996 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020038 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026881 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.033677 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.011525 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010866 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013475 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028933 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.044027 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.045878 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.040996 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.015408 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.022658 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.020131 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022123 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.014396 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015576 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.041824 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.022882 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.024774 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.018918 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.020708 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.020851 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.012728 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.015408 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.022657 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.020130 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022123 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.014396 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.015576 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015467 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.019331 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013164 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020038 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026882 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.033676 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.032153 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.049517 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.051740 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.046808 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.015404 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.011526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.192949
Printed all double excitations greater than 0.010527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2806 %
Double Excitation Contribution : 6.7194 %
||T1||/||T2|| : 3.7259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.609035 |
| 2 3 | 2 1 | 41 | | -0.285535 |
| 3 2 | 1 1 | 25 | | -0.609023 |
| 3 2 | 2 1 | 26 | | 0.285533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012734 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012734 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.013861 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.013861 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013862 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.013862 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010908 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013532 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015529 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.019409 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.013216 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.028531 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.048178 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.051558 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.046697 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021639 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.030963 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.038469 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.015231 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013428 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.019816 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017376 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019844 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.012904 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.013510 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.016183 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.042027 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.022984 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.024877 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.019002 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.020797 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.020935 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.012776 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021639 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.030964 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.038471 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013428 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.019817 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.017378 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019845 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.012903 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.013510 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.016182 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.028531 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043782 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.045949 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.041189 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020192 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.027179 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.033963 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.011414 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010908 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013532 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.028532 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043784 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.045950 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041189 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.019817 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.019186 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021377 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.014181 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015362 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.042026 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.022984 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.024877 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.019001 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.020796 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.020934 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012775 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.019816 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.019184 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021375 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.014181 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.015362 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015529 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.019409 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013217 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020192 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.027179 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.033964 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028532 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.048180 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.051559 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.046697 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.015233 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.011413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.193164
Printed all double excitations greater than 0.010369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9928 %
Double Excitation Contribution : 7.0072 %
||T1||/||T2|| : 3.6429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.293088 |
| 2 3 | 2 1 | 41 | | 0.595001 |
| 3 2 | 1 1 | 25 | | 0.293035 |
| 3 2 | 2 1 | 26 | | 0.594887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012349 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012351 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013549 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.013013 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.013015 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013551 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.017781 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.023613 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.029072 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.022852 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.011966 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.015416 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.020699 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.018554 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.012987 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.014308 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.037962 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.022138 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.023296 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.045206 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.041171 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.042350 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.017895 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.026899 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.031418 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.012009 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.011956 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.011538 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.011962 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.024147 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.011870 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.012355 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.011267 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011351 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.011966 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.015416 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.020703 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012807 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.014885 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.020577 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | -0.013112 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.023305 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.045212 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.041175 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.042355 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.017899 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.026905 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.031425 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.015843 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.020130 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.025903 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.019327 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.011058 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.013402 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.018418 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.024509 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.016438 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.019290 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.020572 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | -0.013110 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.015846 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.020131 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.025910 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.019333 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.018558 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.012989 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.026329 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.049986 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.047016 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.047172 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.019470 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.030641 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.035926 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.024140 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.011868 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.012355 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.011266 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011349 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012804 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.014882 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.026318 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.049979 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.047012 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.047167 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.019465 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.030634 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.035917 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.011058 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.013401 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.018421 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.017784 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.023615 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.029079 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.022859 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.014312 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.037966 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.022142 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.024514 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.016442 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.019294 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.011540 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.011964 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.012010 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.011958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192865
Printed all double excitations greater than 0.010588
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3388654015 9.2209966343
2 0.3418673067 9.3026826311
3 0.4177048923 11.3663283117
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.852181530346030
@@ 4 2 -106.849179625108420
@@ 4 3 -106.773342039460388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6211 %
Double Excitation Contribution (+/-): 0.7088 % / 1.6701 %
||T1||/||T2|| : 6.4059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.610969 |
| 2 3 | 2 1 | 41 | | -0.307983 |
| 3 2 | 1 1 | 25 | | 0.610873 |
| 3 2 | 2 1 | 26 | | -0.307934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006376 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006377 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006769 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006938 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006939 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006770 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006763 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007415 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007764 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.007001 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009704 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006613 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013945 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023785 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025630 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.023324 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010840 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015576 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019298 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007519 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008188 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009169 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007045 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008924 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008128 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010281 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006954 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006860 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007255 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007238 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007308 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.008061 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.019302 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.020958 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010957 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011482 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.011925 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.012438 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008820 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.009482 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009426 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010389 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010132 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.010471 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.006394 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010842 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015578 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.019300 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014642 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009171 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008927 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010283 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006861 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007238 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007307 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008059 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012329 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014640 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021033 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020120 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022687 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018308 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020408 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009733 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010075 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012884 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013565 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.016105 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016953 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006764 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012332 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021035 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022690 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020412 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010064 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010247 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011253 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.007786 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008390 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.019298 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020955 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010955 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011479 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.011923 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012435 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008818 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.009481 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009424 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010387 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010130 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010469 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006393 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010062 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010244 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011251 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007785 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008389 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.007417 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007765 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.007002 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009705 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006613 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010077 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013567 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016956 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013947 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023789 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025634 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.023328 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007521 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008190 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020123 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007047 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009735 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012886 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006955 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.018311 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008130 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.016107 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.006170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4967 %
Double Excitation Contribution (+/-): 0.7405 % / 1.7629 %
||T1||/||T2|| : 6.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.621618 |
| 2 3 | 2 1 | 41 | | 0.293267 |
| 3 2 | 1 1 | 25 | | 0.621815 |
| 3 2 | 2 1 | 26 | | -0.293354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006500 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006498 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006907 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006907 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006905 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006905 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006906 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007567 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007925 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.007144 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009905 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006745 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016209 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.025159 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026454 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024002 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011088 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015922 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019719 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007172 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007824 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009338 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007064 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008598 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008289 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010060 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006933 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.006399 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007038 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006796 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007482 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008253 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.019743 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.021438 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011195 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011726 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.012166 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.012692 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.009014 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.009693 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009628 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010610 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010336 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010681 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006519 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011084 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.015916 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.019713 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.015454 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009336 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008595 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010057 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.006397 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.006794 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007485 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008256 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012906 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.015459 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021766 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021027 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.023300 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.019038 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020852 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010142 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010261 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013271 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013753 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.016524 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017246 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006904 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012900 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021761 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.023294 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.020845 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007460 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011004 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010179 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011097 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007506 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.008032 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.019748 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.021444 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011200 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011730 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012171 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.012697 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.009018 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.009696 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009631 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010613 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010339 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.010684 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006521 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007461 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011007 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010182 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011100 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.007508 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008034 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007565 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007923 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.007142 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009903 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006744 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010257 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013748 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017241 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.016203 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.025152 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.026447 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.023994 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.007170 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007822 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.021022 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.007062 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.010138 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013266 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006931 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.019031 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008286 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.016519 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.006329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4560 %
Double Excitation Contribution (+/-): 0.7896 % / 1.7545 %
||T1||/||T2|| : 6.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.318211 |
| 2 3 | 2 1 | 41 | | 0.596476 |
| 3 2 | 1 1 | 25 | | 0.318217 |
| 3 2 | 2 1 | 26 | | 0.596485 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006504 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006776 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006775 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006504 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.008504 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014989 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015712 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.012947 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006460 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.008331 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.011171 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.006686 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009264 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | 0.006486 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.006541 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.007162 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.017434 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.018933 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.010361 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.011029 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.013228 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018964 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.019274 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.020569 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.015103 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.020109 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008988 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.009004 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.013057 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013533 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015008 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015736 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.012069 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013048 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006456 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006433 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.006738 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006460 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.008331 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.011171 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006394 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.007142 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007424 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009924 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.010274 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | (-) 14616 | 0.006537 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.022597 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.013230 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018963 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.020567 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.020107 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.009005 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013534 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015736 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007464 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.022596 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013123 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.012873 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.013993 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011766 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011055 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007239 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009026 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009935 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.011668 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.012213 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (+) 12483 | 0.007599 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.008214 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.008708 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.009632 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009925 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.010274 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | (-) 12486 | 0.006538 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007462 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013123 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.013993 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.011055 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.006686 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009263 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | 0.006486 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.014749 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021363 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.023492 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.022523 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009791 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.015403 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.017997 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012069 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.013048 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006457 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006433 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.006738 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006394 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.007142 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007424 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.014746 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021364 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.023494 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.022524 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009790 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.015402 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.017997 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007239 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009934 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008503 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014987 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015712 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012947 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.006542 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.007163 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.017432 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.018931 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.010362 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.011029 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.011669 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.012214 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (+) 14613 | 0.007600 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.008215 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.008708 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009632 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.012873 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.019272 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008989 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.013057 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011766 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.015102 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009026 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.006380
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.1910469317966630
Iter. 1: Coupled cluster CCSD energy : -107.1845315675772241
Iter. 2: Coupled cluster CCSD energy : -107.1875800291554981
Iter. 3: Coupled cluster CCSD energy : -107.1889815377106601
Iter. 4: Coupled cluster CCSD energy : -107.1888850495348322
Iter. 5: Coupled cluster CCSD energy : -107.1888583415481264
Iter. 6: Coupled cluster CCSD energy : -107.1888509584616287
Iter. 7: Coupled cluster CCSD energy : -107.1888449042164666
Iter. 8: Coupled cluster CCSD energy : -107.1888426257510076
Iter. 9: Coupled cluster CCSD energy : -107.1888433689187963
Iter. 10: Coupled cluster CCSD energy : -107.1888434114130177
Iter. 11: Coupled cluster CCSD energy : -107.1888435179853758
Iter. 12: Coupled cluster CCSD energy : -107.1888435418667171
Iter. 13: Coupled cluster CCSD energy : -107.1888435165859619
Iter. 14: Coupled cluster CCSD energy : -107.1888434980537426
Iter. 15: Coupled cluster CCSD energy : -107.1888434962883849
CCSD energy converged to within 0.10D-07 is -107.188843496288
Final 2-norm of the CC vector function: 7.31377668D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8786287891
Total RSTAR energy: -107.1910469318
Total CCSD energy: -107.1888434963
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2774378767 7.5494686585
2 0.3609492161 9.8219278009
3 0.3675836260 10.0024592763
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.911405619542393
@@ 1 2 -106.827894280141606
@@ 1 3 -106.821259870291414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4754 %
Double Excitation Contribution : 4.5246 %
||T1||/||T2|| : 4.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.824035 |
| 1 1 | 2 4 | 86 | | 0.332138 |
| 1 1 | 3 4 | 87 | | -0.308891 |
| 1 1 | 4 4 | 88 | | -0.225029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.043619 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.043348 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.043348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5880 %
Double Excitation Contribution : 4.4120 %
||T1||/||T2|| : 4.6546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.269902 |
| 1 1 | 2 4 | 86 | | -0.803056 |
| 1 1 | 3 4 | 87 | | -0.349951 |
| 1 1 | 4 4 | 88 | | 0.208937 |
| 1 1 | 6 4 | 90 | | 0.218368 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.050698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195538
Printed all double excitations greater than 0.042010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5802 %
Double Excitation Contribution : 4.4198 %
||T1||/||T2|| : 4.6503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.582425 |
| 2 2 | 2 1 | 114 | | 0.337321 |
| 3 3 | 1 1 | 128 | | 0.582425 |
| 3 3 | 2 1 | 129 | | -0.337321 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.042213 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.042213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042047
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2753250805 7.4919765479
2 0.3549136503 9.6576916995
3 0.3583715453 9.7517858094
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.913518415795792
@@ 1 2 -106.833929845993907
@@ 1 3 -106.830471950977469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3827 %
Double Excitation Contribution (+/-): 0.4806 % / 1.1367 %
||T1||/||T2|| : 7.7995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.827411 |
| 1 1 | 2 4 | 86 | | 0.349809 |
| 1 1 | 3 4 | 87 | | -0.310184 |
| 1 1 | 4 4 | 88 | | -0.237947 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.005709 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.005664 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.010098 |
| 1 1 1 1 | 15 1 4 3 | 99 57 | (+) 4908 | 0.005739 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.008326 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.006057 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.006598 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.006461 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.008062 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.010119 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.010583 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.008923 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.007235 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.005693 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.021317 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.013619 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.006000 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.018754 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.013089 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.012959 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.016356 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.010997 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.007066 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.008404 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.005917 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.007597 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.005921 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.005482 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.006740 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.007379 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.005264 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.007550 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.006752 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006024 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.005108 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009295 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.008159 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.010223 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.014954 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.018693 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.016659 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.020162 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.017832 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.021979 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009177 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.012084 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.014560 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.017784 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.015790 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.019362 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005572 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006417 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.005355 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.007684 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.006796 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.008701 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.006654 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.008942 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.005371 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.005743 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.007254 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.006754 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008360 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.005719 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.007472 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.005420 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006768 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.007552 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.009436 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.006468 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.007678 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.005112 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.006586 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.005137 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.005738 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.006327 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | 0.005362 |
| 2 1 2 1 | 9 4 1 4 | 121 88 | (-) 7348 | -0.005401 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009295 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.008159 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.010223 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.014954 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.018693 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.016659 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.020162 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.017832 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.021979 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009177 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.012084 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.014560 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.017784 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.015790 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.019362 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005572 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006417 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.005355 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.007684 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.006796 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.008701 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.006654 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.008942 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.005371 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.005743 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.007254 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.006754 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008360 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.005719 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.007472 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.005420 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006768 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.007552 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.009436 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.006468 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.007678 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.005112 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.006586 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.005137 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.005738 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.006327 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | 0.005362 |
| 3 1 3 1 | 9 4 1 4 | 136 88 | (-) 9268 | -0.005401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.005087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5928 %
Double Excitation Contribution (+/-): 0.4900 % / 0.9172 %
||T1||/||T2|| : 8.3703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | -0.581534 |
| 1 1 | 3 4 | 87 | | -0.277066 |
| 1 1 | 6 4 | 90 | | 0.207008 |
| 2 2 | 1 1 | 113 | | -0.376924 |
| 2 2 | 2 1 | 114 | | 0.256606 |
| 3 3 | 1 1 | 128 | | -0.376924 |
| 3 3 | 2 1 | 129 | | 0.256606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.006958 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.006226 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.005671 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.006693 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.007550 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.005463 |
| 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | -0.004956 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.005341 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.014780 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.008978 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.004999 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.012415 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.011554 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.009619 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.010585 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.006773 |
| 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.004960 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.006975 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.006123 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.004894 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.005329 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.006660 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.005115 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.005061 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.005264 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.008022 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.011571 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.010366 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.012766 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.014292 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.011476 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.012973 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.007435 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.009258 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.008861 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.010876 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.011949 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.014498 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.004890 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.006045 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.006388 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006631 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.005605 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.006957 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.005486 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.005648 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.006761 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008318 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.006029 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.006872 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (+) 6645 | -0.005484 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.005440 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.004925 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.004865 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.005675 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.004944 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.004967 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.006660 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.005115 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.005061 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.005264 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.008022 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.011571 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.010366 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.012766 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.014292 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.011476 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.012973 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.007435 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.009258 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.008861 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.010876 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.011949 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.014498 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.004890 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.006045 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.006388 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006631 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.005605 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.006957 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.005486 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.005648 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.006761 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008318 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.006029 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.006872 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (+) 8475 | -0.005484 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.005440 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.004925 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.004865 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.005675 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.004944 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.004967 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.006404 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.010155 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010580 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.006167 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009240 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.011291 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.004801 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005969 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.006382 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.007016 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | 0.008129 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.009833 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.005112 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.009143 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.008097 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.008706 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008227 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.004880 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | 0.005997 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.006967 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.007310 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.008633 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.009833 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.005112 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | 0.009969 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.006844 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.007529 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | -0.004867 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.005247 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.009143 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.008097 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006844 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | 0.004785 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.008706 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008227 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.007529 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.004880 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | 0.005997 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.006967 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | 0.004867 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.007310 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.008633 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.005247 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.006404 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.010155 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.010580 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.006167 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.009240 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.011291 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.004801 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.005969 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | -0.006382 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.007016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.004745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5613 %
Double Excitation Contribution (+/-): 0.4443 % / 0.9944 %
||T1||/||T2|| : 8.2770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.223115 |
| 1 1 | 2 4 | 86 | | -0.554038 |
| 1 1 | 3 4 | 87 | | -0.250150 |
| 2 2 | 1 1 | 113 | | 0.395839 |
| 2 2 | 2 1 | 114 | | -0.270719 |
| 3 3 | 1 1 | 128 | | 0.395839 |
| 3 3 | 2 1 | 129 | | -0.270719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.006789 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.005735 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.005452 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.006542 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.007167 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.005362 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.006307 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.005256 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.014301 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.008760 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.004816 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.011838 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.010992 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.009269 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.010240 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.006261 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.006266 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.005578 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.004805 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.006175 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.005447 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.005401 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.005186 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.005112 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.005722 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.005771 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.004828 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.005084 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.009429 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.008130 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.013068 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.011179 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.015205 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.009823 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.013157 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.006807 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.008995 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.007725 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.010344 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.011928 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.014018 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.004806 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.005184 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.005312 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006427 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.005428 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.006029 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.004965 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.005125 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.005992 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.006384 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.010312 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.007929 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.006739 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.005636 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.006061 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.005030 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.005171 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.005239 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.006175 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.005447 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.005401 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.005186 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.005112 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.005722 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.005771 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.004828 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.005084 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.009429 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.008130 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.013068 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.011179 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.015205 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.009823 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.013157 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.006807 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.008995 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.007725 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.010344 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.011928 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.014018 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.004806 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.005184 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.005312 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006427 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.005428 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.006029 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.004965 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.005125 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.005992 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.006384 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.010312 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.007929 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.006739 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.005636 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.006061 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.005030 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.005171 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.005239 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006699 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.010937 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011108 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.006487 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.009696 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011935 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.005572 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006327 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006759 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007544 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.008520 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.010317 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.005352 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.009378 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.008710 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.009111 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.008647 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.005133 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.006264 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.007318 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.007613 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.009113 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.010317 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.005352 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.010487 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006839 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007887 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.004961 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.004848 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.005161 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.005627 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.009378 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.008710 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.006839 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.009111 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.008647 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007887 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.004961 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.005133 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.006264 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.007318 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.004848 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.005161 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.007613 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.009113 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.005627 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.006699 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.010937 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.011108 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.006487 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.009696 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.011935 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.005572 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.006327 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.006759 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.007544 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.004891 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.004891 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.004891 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.004891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.004798
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2993468663 8.1456425904
2 0.3478712834 9.4660591488
3 0.3820388010 10.3958045974
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.889496630008011
@@ 2 2 -106.840972212867200
@@ 2 3 -106.806804695277805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3672 %
Double Excitation Contribution : 4.6328 %
||T1||/||T2|| : 4.5371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.828977 |
| 1 2 | 2 1 | 62 | | 0.334518 |
| 1 2 | 3 1 | 63 | | -0.297077 |
| 1 2 | 4 1 | 64 | | -0.225731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.043416 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.047870 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.051004 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.055794 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | -0.044070 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.049570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5601 %
Double Excitation Contribution : 4.4399 %
||T1||/||T2|| : 4.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.819559 |
| 2 1 | 2 4 | 47 | | -0.480758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.042349 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.044767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.195510
Printed all double excitations greater than 0.042142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5761 %
Double Excitation Contribution : 4.4239 %
||T1||/||T2|| : 4.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.273520 |
| 1 2 | 2 1 | 62 | | 0.809386 |
| 1 2 | 3 1 | 63 | | 0.352621 |
| 1 2 | 4 1 | 64 | | -0.213297 |
| 1 2 | 6 1 | 66 | | -0.217618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.042208 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.053224 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.048051 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.051101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042066
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2958165862 8.0495787821
2 0.3456029682 9.4043351519
3 0.3789297763 10.3112037323
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.893026910112440
@@ 2 2 -106.843240528084493
@@ 2 3 -106.809913719959354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5123 %
Double Excitation Contribution (+/-): 0.3677 % / 1.1200 %
||T1||/||T2|| : 8.1374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.825887 |
| 1 2 | 2 1 | 62 | | 0.358776 |
| 1 2 | 3 1 | 63 | | -0.294629 |
| 1 2 | 4 1 | 64 | | -0.253834 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.024694 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.026409 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.024412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4637 %
Double Excitation Contribution (+/-): 0.4419 % / 1.0944 %
||T1||/||T2|| : 8.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.817858 |
| 2 1 | 2 4 | 47 | | -0.500836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | 0.008403 |
| 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | 0.006390 |
| 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009244 |
| 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005633 |
| 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005635 |
| 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | -0.006601 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005704 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008278 |
| 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.014480 |
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.013009 |
| 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.015459 |
| 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | 0.010009 |
| 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006864 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.008943 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.010191 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017264 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.016184 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.020558 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | -0.015754 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.020244 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.010089 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012675 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.013358 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.016399 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.016377 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.019512 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005531 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006188 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.008635 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.009999 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.015201 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017719 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.017507 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.020548 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.016939 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.020221 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.009863 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012499 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.013269 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.016316 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.016243 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.019459 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005427 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006187 |
| 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.006103 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.005845 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.005973 |
| 2 1 1 1 | 8 15 2 3 | 23 71 | (-) 6603 | -0.005301 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.012610 |
| 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.008121 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.011224 |
| 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.007297 |
| 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.007364 |
| 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.009763 |
| 2 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | -0.006526 |
| 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | -0.009243 |
| 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | -0.005015 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005749 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.009783 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.009795 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.010381 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (+) 6461 | -0.005408 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | 0.008187 |
| 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | 0.005249 |
| 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | 0.005996 |
| 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | 0.006988 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | 0.007000 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.022312 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010239 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.007358 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.011417 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.008569 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.013355 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.005681 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.007073 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | 0.008908 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.010783 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.009042 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.010797 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.005069 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.006049 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009429 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.011172 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.009696 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.011707 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.011158 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.013257 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.005281 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.006925 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | 0.008837 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | -0.010626 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.008866 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.010827 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.013029 |
| 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | -0.006529 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.018047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.004958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5395 %
Double Excitation Contribution (+/-): 0.3640 % / 1.0965 %
||T1||/||T2|| : 8.2141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.315715 |
| 1 2 | 2 1 | 62 | | 0.792860 |
| 1 2 | 3 1 | 63 | | 0.359070 |
| 1 2 | 4 1 | 64 | | -0.235478 |
| 1 2 | 6 1 | 66 | | -0.242784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.024196 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.024805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024170
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2993468663 8.1456425904
2 0.3478712834 9.4660591488
3 0.3820388010 10.3958045974
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.889496630008011
@@ 3 2 -106.840972212867200
@@ 3 3 -106.806804695277791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3672 %
Double Excitation Contribution : 4.6328 %
||T1||/||T2|| : 4.5371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.828977 |
| 1 3 | 2 1 | 68 | | 0.334518 |
| 1 3 | 3 1 | 69 | | -0.297077 |
| 1 3 | 4 1 | 70 | | -0.225731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.047870 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.051004 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.055794 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | -0.044070 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.049570 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.043416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5601 %
Double Excitation Contribution : 4.4399 %
||T1||/||T2|| : 4.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.819559 |
| 3 1 | 2 4 | 47 | | -0.480758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.042349 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.044767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.195510
Printed all double excitations greater than 0.042142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5761 %
Double Excitation Contribution : 4.4239 %
||T1||/||T2|| : 4.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.273520 |
| 1 3 | 2 1 | 68 | | 0.809386 |
| 1 3 | 3 1 | 69 | | 0.352621 |
| 1 3 | 4 1 | 70 | | -0.213297 |
| 1 3 | 6 1 | 72 | | -0.217618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.042208 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.053224 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.048051 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.051101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042066
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2958165862 8.0495787821
2 0.3456029682 9.4043351519
3 0.3789297763 10.3112037323
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.893026910112425
@@ 3 2 -106.843240528084493
@@ 3 3 -106.809913719959340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5123 %
Double Excitation Contribution (+/-): 0.3677 % / 1.1200 %
||T1||/||T2|| : 8.1374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.825887 |
| 1 3 | 2 1 | 68 | | 0.358776 |
| 1 3 | 3 1 | 69 | | -0.294629 |
| 1 3 | 4 1 | 70 | | -0.253834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.024694 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.026409 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.024412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4637 %
Double Excitation Contribution (+/-): 0.4419 % / 1.0944 %
||T1||/||T2|| : 8.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.817858 |
| 3 1 | 2 4 | 47 | | -0.500836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | 0.008403 |
| 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | 0.006390 |
| 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | -0.009243 |
| 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.005635 |
| 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.005633 |
| 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | -0.006601 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.005704 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.008278 |
| 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.014480 |
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.013009 |
| 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.015459 |
| 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | 0.010009 |
| 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006864 |
| 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.009999 |
| 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.017719 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.020548 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | 0.020221 |
| 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.012499 |
| 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.016316 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.019459 |
| 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.006187 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.008943 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.010191 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.017264 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.016184 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.020558 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | -0.015754 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | 0.020244 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.010089 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.012675 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.013358 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.016399 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.016377 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.019512 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005531 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.006188 |
| 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.006103 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.005845 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.005973 |
| 3 1 1 1 | 8 15 2 3 | 23 71 | (-) 6603 | -0.005301 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.012610 |
| 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.008121 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.011224 |
| 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | 0.007297 |
| 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | -0.007364 |
| 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.009763 |
| 3 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | -0.006526 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.005749 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.009783 |
| 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.006049 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.011172 |
| 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | -0.009244 |
| 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | -0.005015 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.009795 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.010381 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (+) 6461 | -0.005408 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | 0.008187 |
| 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | 0.005249 |
| 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | 0.005996 |
| 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | 0.006988 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | 0.007000 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.022312 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.013029 |
| 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | -0.006529 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.018047 |
| 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.011707 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.013257 |
| 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.006925 |
| 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | -0.010626 |
| 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.010827 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.010239 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.007358 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.011417 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.008569 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.013355 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.005681 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.007073 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | 0.008908 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.010783 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.009042 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.010797 |
| 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.005069 |
| 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009429 |
| 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.009696 |
| 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.011158 |
| 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.008635 |
| 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.015201 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.017507 |
| 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | 0.016939 |
| 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.005281 |
| 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | -0.008837 |
| 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.008866 |
| 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.009863 |
| 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.013269 |
| 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.016243 |
| 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.004958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5395 %
Double Excitation Contribution (+/-): 0.3640 % / 1.0965 %
||T1||/||T2|| : 8.2141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.315715 |
| 1 3 | 2 1 | 68 | | 0.792860 |
| 1 3 | 3 1 | 69 | | 0.359070 |
| 1 3 | 4 1 | 70 | | -0.235478 |
| 1 3 | 6 1 | 72 | | -0.242784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.024196 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.024805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024170
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3675831883 10.0024473657
2 0.3689755972 10.0403367382
3 0.4495630707 12.2332334445
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.821260307997036
@@ 4 2 -106.819867899136284
@@ 4 3 -106.739280425548330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4163 %
Double Excitation Contribution : 4.5837 %
||T1||/||T2|| : 4.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.581920 |
| 2 3 | 2 1 | 41 | | -0.337033 |
| 3 2 | 1 1 | 25 | | 0.581920 |
| 3 2 | 2 1 | 26 | | -0.337033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013149 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013149 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014368 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014239 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014239 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014368 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008856 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.010967 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.012727 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.016131 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.010824 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.019023 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.032389 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.036556 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.036698 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.019270 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.029022 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.035182 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.009072 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | -0.008907 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.012791 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.008779 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012047 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017971 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.016815 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019315 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.014305 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.014249 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.025212 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.014646 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.017764 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014669 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015298 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.015403 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.009583 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019270 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.029022 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.035182 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009072 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.009308 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012047 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017971 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.016815 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.019315 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.014305 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.014249 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.016473 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026981 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.029918 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.029360 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.015785 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.022335 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.027232 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.010611 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.009308 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008856 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.010967 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016473 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026981 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.029918 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.029360 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.008907 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.012928 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020439 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.020561 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.022812 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010225 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.017761 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.018812 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.025212 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014646 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.017764 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014669 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.015298 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.015403 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.009583 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.012928 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020439 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.020561 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022812 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010225 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.017761 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.018812 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012727 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.016131 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010824 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015785 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.022335 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.027232 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.019023 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.032389 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.036556 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.036698 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.012791 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.008779 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.010611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.008564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6416 %
Double Excitation Contribution : 4.3584 %
||T1||/||T2|| : 4.6844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.583919 |
| 2 3 | 2 1 | 41 | | -0.335332 |
| 3 2 | 1 1 | 25 | | -0.583921 |
| 3 2 | 2 1 | 26 | | 0.335333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013202 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013202 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014443 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014443 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.008466 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.008466 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014443 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.008466 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.014443 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.008466 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008815 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.010985 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.012731 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.016178 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.010847 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.016273 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030824 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.036033 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.036227 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.019230 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.028911 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.035151 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.009055 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.008850 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.012764 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.008733 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.011573 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.017261 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.016459 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.018870 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.014300 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.014317 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.025323 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.014686 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.017830 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014722 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015359 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.015456 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | -0.009622 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.019230 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.028911 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.035151 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.009055 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.009282 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011573 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017260 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.016459 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.018870 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.014300 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.014317 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.016273 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026769 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.029839 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.029323 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.015829 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.022438 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.027388 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.010582 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.009282 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008815 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.010985 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.016273 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026769 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.029839 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.029323 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | -0.008850 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.017260 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.019212 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.021698 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009972 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.017336 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.018461 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.025323 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014686 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.017830 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014722 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.015359 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.015456 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.009622 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.017261 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.019212 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021698 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009972 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.017336 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.018461 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.012730 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.016178 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.010847 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.015829 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.022438 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.027388 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.016273 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030824 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.036033 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.036226 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.012764 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.008733 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.010582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.008351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4953 %
Double Excitation Contribution : 4.5047 %
||T1||/||T2|| : 4.6042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.357698 |
| 2 3 | 2 1 | 41 | | 0.564278 |
| 3 2 | 1 1 | 25 | | 0.357677 |
| 3 2 | 2 1 | 26 | | 0.564245 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.012736 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.012737 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.008695 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.008814 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.013991 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.013782 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.008815 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.013783 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.008695 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.013992 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.010316 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.011648 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.017470 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.023051 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.020978 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.012545 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.017154 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.022874 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.015476 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.010839 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.023103 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.014531 |
| 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.008637 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.011989 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.029063 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.027446 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.030759 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.014316 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.022965 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.025380 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.013004 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.008867 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.013212 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.009961 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.012667 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.012211 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.017000 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.008782 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.010778 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.010853 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.010209 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.009284 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.012546 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.017155 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.022875 |
| 4 1 1 1 | 4 23 3 4 | 16 107 | 14576 | 0.008541 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.010413 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.012432 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.015469 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | -0.010019 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.011990 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.029064 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.027448 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.030761 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.014317 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.022966 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.025382 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.009985 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.013307 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.018879 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.015729 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.010275 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.012682 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.017930 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.017599 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.012499 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.014285 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.015468 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | -0.010018 |
| 3 1 2 1 | 3 18 1 3 | 27 74 | 12805 | 0.008798 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.009985 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.013308 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.018880 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.015730 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.015477 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.010840 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.015277 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.033619 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.034196 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.037230 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.017832 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.029094 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.033133 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.016999 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.008781 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.010777 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.010852 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.010208 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.009284 |
| 2 1 3 1 | 7 11 1 3 | 46 67 | 12446 | 0.008541 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.010412 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.012431 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.015276 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.033617 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.034194 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.037227 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.017831 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.029092 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.033131 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.010316 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.010276 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.012682 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.017931 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.011648 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.017472 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.023052 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.020980 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.023105 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.014532 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.017600 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.012500 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.014286 |
| 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.008638 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.012668 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.012212 |
| 3 2 2 2 | 12 1 1 1 | 36 113 | 14920 | 0.008798 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.013004 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.008868 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.013213 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.009962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.008490
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3636784888 9.8961950873
2 0.3684312184 10.0255234394
3 0.4472003390 12.1689402421
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.825165007500956
@@ 4 2 -106.820412277865557
@@ 4 3 -106.741643157334551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6155 %
Double Excitation Contribution (+/-): 0.3172 % / 1.0673 %
||T1||/||T2|| : 8.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.574982 |
| 2 3 | 2 1 | 41 | | -0.357624 |
| 3 2 | 1 1 | 25 | | 0.574981 |
| 3 2 | 2 1 | 26 | | -0.357623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006487 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006487 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006990 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007102 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007102 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006990 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005414 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005039 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006278 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007966 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005351 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.007919 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015055 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.017667 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017815 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009482 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014299 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.017374 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.004734 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.005790 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006886 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007242 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.005047 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008004 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006001 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009421 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006014 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007423 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006147 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007537 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010650 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.012491 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.006404 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.007259 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.007704 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.008808 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005830 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007238 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006195 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007565 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006667 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007633 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.004753 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009482 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.014299 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.017374 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.004985 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007119 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.007242 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.008004 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009421 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007423 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.007537 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006314 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007119 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012181 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011163 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014301 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.010934 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014118 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006539 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007743 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.008886 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.010961 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011066 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013413 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005005 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005683 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.004985 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005414 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.006314 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012181 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.014301 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014118 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.004734 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008953 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.010189 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011408 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005386 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009326 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010021 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010650 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.012491 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006404 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007259 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007704 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008808 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005830 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007238 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006195 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007565 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006667 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007633 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.004753 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008953 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010189 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011408 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005386 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009326 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010021 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005039 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006278 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007966 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005351 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007743 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.010961 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013413 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007919 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015055 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.017667 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017815 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.005790 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006886 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005005 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005683 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011163 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.005047 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006539 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.008886 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006014 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.010934 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.006001 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011066 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.004707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5378 %
Double Excitation Contribution (+/-): 0.3317 % / 1.1305 %
||T1||/||T2|| : 8.2091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.590901 |
| 2 3 | 2 1 | 41 | | 0.342227 |
| 3 2 | 1 1 | 25 | | 0.590901 |
| 3 2 | 2 1 | 26 | | -0.342228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006691 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006691 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007221 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007221 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007221 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007221 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005568 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005183 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006462 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008186 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005490 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009552 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016327 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.018495 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.018587 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009791 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.014768 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.017914 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.005440 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006519 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.007219 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.005096 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.007747 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006159 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009203 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006117 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007044 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006070 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007067 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010917 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012818 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006564 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007439 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007885 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009025 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.005996 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.007446 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.006365 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007769 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.006831 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007822 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.004869 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009791 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.014768 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.017914 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.007661 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.007219 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007747 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009203 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007044 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.007067 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.006603 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007661 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012664 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011830 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.014788 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011560 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014536 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006936 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007952 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009332 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011201 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011555 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013722 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005409 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005568 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.006603 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.012664 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.014788 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.014536 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.006385 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.010113 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010353 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011436 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.005222 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.009077 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.009660 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.010917 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.012818 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006564 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007439 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007885 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009025 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005996 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007446 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006365 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007769 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006831 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007823 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.004869 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006385 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010113 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010353 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011436 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005222 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009077 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.009660 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005183 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006462 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008185 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.005490 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007952 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.011201 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.013722 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.009552 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.016327 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.018495 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018587 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.005440 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.006519 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005409 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011830 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.005096 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006936 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.009332 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006117 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011560 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006159 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.011555 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.006070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.004837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5373 %
Double Excitation Contribution (+/-): 0.3578 % / 1.1049 %
||T1||/||T2|| : 8.2077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.387656 |
| 2 3 | 2 1 | 41 | | 0.553407 |
| 3 2 | 1 1 | 25 | | 0.387667 |
| 3 2 | 2 1 | 26 | | 0.553425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006231 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006231 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.006699 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.006867 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.006867 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.006699 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.005577 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.005380 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.011006 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.012487 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011965 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.006780 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.009401 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012348 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.007592 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | (-) 12457 | 0.005309 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.009671 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.011401 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006133 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007143 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.008032 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010829 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.011115 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.013384 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008593 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.013836 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.006008 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006990 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008844 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.011035 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.010122 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.012413 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.005531 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | (-) 12790 | -0.005008 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.007897 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.009116 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.005058 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.005831 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.005801 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.005495 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.005031 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.006780 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.009401 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012348 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.005115 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (+) 14580 | -0.004874 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006061 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006616 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007611 |
| 4 1 1 1 | 2 24 1 4 | 2 108 | (-) 14616 | 0.004932 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013105 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.008032 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010829 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.013383 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.013836 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006989 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.011035 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.012412 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013105 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009120 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.009054 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.010237 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009228 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009269 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005563 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.005722 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.007033 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008078 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009693 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007575 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008663 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.006147 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.005670 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.007024 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006616 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007612 |
| 3 1 2 1 | 8 12 1 3 | 32 68 | (-) 12486 | 0.004932 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009120 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.010237 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.009268 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.007592 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | (-) 14587 | 0.005309 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009164 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013704 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.016713 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.017193 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008739 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.014094 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.016241 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.007897 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.009117 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.005058 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.005831 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.005802 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.005495 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.005031 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.005116 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (+) 12450 | -0.004874 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006061 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.009165 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013704 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.016713 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.017194 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008739 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.014095 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.016242 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.005577 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005563 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.007033 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009692 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005380 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.011006 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.012487 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011964 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009670 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011400 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006133 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007143 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007575 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008663 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.006147 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.005670 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.007024 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.009054 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011114 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.006008 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.005722 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008844 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.009228 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008593 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008078 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.010121 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.005531 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | (-) 14935 | -0.005008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.004838
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.1888434962883849
Iter. 1: Coupled cluster CC3 energy : -107.1974234130013031
Iter. 2: Coupled cluster CC3 energy : -107.1969463935909346
Iter. 3: Coupled cluster CC3 energy : -107.1970467157175477
Iter. 4: Coupled cluster CC3 energy : -107.1970964217101709
Iter. 5: Coupled cluster CC3 energy : -107.1970995568377134
Iter. 6: Coupled cluster CC3 energy : -107.1970955593434809
Iter. 7: Coupled cluster CC3 energy : -107.1970959352954083
Iter. 8: Coupled cluster CC3 energy : -107.1970962538773335
Iter. 9: Coupled cluster CC3 energy : -107.1970961477816360
Iter. 10: Coupled cluster CC3 energy : -107.1970961916444196
Iter. 11: Coupled cluster CC3 energy : -107.1970961893756851
CC3 energy converged to within 0.10D-07 is -107.197096189376
Final 2-norm of the CC vector function: 6.47562781D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8786287891
Total RSTAR energy: -107.1888434963
Total CC3 energy: -107.1970961894
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.367584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2743336751 7.4649990339
2 0.3591185386 9.7721125307
3 0.3679859920 10.0134082115
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.922762514310577
@@ 1 2 -106.837977650779024
@@ 1 3 -106.829110197401121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6650 %
Double Excitation Contribution : 8.3350 %
||T1||/||T2|| : 3.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.808535 |
| 1 1 | 2 4 | 86 | | 0.319201 |
| 1 1 | 3 4 | 87 | | -0.309453 |
| 1 1 | 4 4 | 88 | | -0.216766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.068493 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066180 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.065105 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.067490 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066180 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.065105 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.067490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.191484
Printed all double excitations greater than 0.057741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1156 %
Double Excitation Contribution : 7.8844 %
||T1||/||T2|| : 3.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.252933 |
| 1 1 | 2 4 | 86 | | -0.792773 |
| 1 1 | 3 4 | 87 | | -0.343631 |
| 1 1 | 4 4 | 88 | | 0.211449 |
| 1 1 | 6 4 | 90 | | 0.212345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.076737 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.057859 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.065166 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.056784 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.057859 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.065166 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.056784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191954
Printed all double excitations greater than 0.056158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9911 %
Double Excitation Contribution : 7.0089 %
||T1||/||T2|| : 3.6425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.573044 |
| 2 2 | 2 1 | 114 | | 0.334641 |
| 3 3 | 1 1 | 128 | | 0.573044 |
| 3 3 | 2 1 | 129 | | -0.334641 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.061758 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.054303 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.061758 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.054303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.192864
Printed all double excitations greater than 0.052949
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= 0.367986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274335 7.465025
2 0.359120 9.772144
3 0.367987 10.013432
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.829109340997832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6650 %
Double Excitation Contribution : 8.3350 %
||T1||/||T2|| : 3.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.808535 |
| 1 1 | 2 4 | 86 | | 0.319200 |
| 1 1 | 3 4 | 87 | | -0.309454 |
| 1 1 | 4 4 | 88 | | -0.216766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.068493 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066180 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.065105 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.067490 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066180 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.065105 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.067490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.191484
Printed all double excitations greater than 0.057741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1156 %
Double Excitation Contribution : 7.8844 %
||T1||/||T2|| : 3.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.252933 |
| 1 1 | 2 4 | 86 | | -0.792773 |
| 1 1 | 3 4 | 87 | | -0.343630 |
| 1 1 | 4 4 | 88 | | 0.211449 |
| 1 1 | 6 4 | 90 | | 0.212345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.076737 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.057859 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.065166 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.056784 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.057859 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.065166 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.056784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191954
Printed all double excitations greater than 0.056158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9911 %
Double Excitation Contribution : 7.0089 %
||T1||/||T2|| : 3.6425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.573044 |
| 2 2 | 2 1 | 114 | | 0.334641 |
| 3 3 | 1 1 | 128 | | 0.573044 |
| 3 3 | 2 1 | 129 | | -0.334641 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.061758 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.054303 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.061758 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.054303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.192864
Printed all double excitations greater than 0.052949
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= 0.359120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274343 7.465265
2 0.359123 9.772227
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.837973434241988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6902 %
Double Excitation Contribution : 8.3098 %
||T1||/||T2|| : 3.3217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.808631 |
| 1 1 | 2 4 | 86 | | 0.319304 |
| 1 1 | 3 4 | 87 | | -0.309468 |
| 1 1 | 4 4 | 88 | | -0.216800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.068344 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065986 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.064954 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.067361 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065986 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.064954 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.067361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1375 %
Double Excitation Contribution : 7.8625 %
||T1||/||T2|| : 3.4232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.253051 |
| 1 1 | 2 4 | 86 | | -0.792854 |
| 1 1 | 3 4 | 87 | | -0.343668 |
| 1 1 | 4 4 | 88 | | 0.211458 |
| 1 1 | 6 4 | 90 | | 0.212352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.076589 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | -0.057700 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.065030 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.056682 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | -0.057700 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.065030 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.056682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191977
Printed all double excitations greater than 0.056080
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274456 7.468322
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274456 7.468330
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 -106.922640103258075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9224 %
Double Excitation Contribution : 8.0776 %
||T1||/||T2|| : 3.3734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.809528 |
| 1 1 | 2 4 | 86 | | 0.319975 |
| 1 1 | 3 4 | 87 | | -0.309616 |
| 1 1 | 4 4 | 88 | | -0.217413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.066955 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064163 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.063549 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | -0.066135 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064163 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.063549 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | -0.066135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.191752
Printed all double excitations greater than 0.056842
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.358372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2727481235 7.4218539801
2 0.3549256446 9.6580180817
3 0.3592809530 9.7765320518
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.924348065911886
@@ 1 2 -106.842170544756442
@@ 1 3 -106.837815236359418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7376 %
Double Excitation Contribution (+/-): 1.1120 % / 2.1504 %
||T1||/||T2|| : 5.4454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.823050 |
| 1 1 | 2 4 | 86 | | 0.338778 |
| 1 1 | 3 4 | 87 | | -0.314460 |
| 1 1 | 4 4 | 88 | | -0.231463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007635 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011254 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.009110 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008519 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.010163 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012169 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.011393 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009286 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010788 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.008125 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.033957 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.019462 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007704 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023790 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014954 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014701 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.018079 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.011352 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.012688 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008210 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009222 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007250 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.012013 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007528 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009754 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007636 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.008867 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009877 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.017694 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.020080 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.029739 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.034019 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.029170 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.033076 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029876 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.034518 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011674 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014993 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.018885 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022380 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017639 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021355 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.007884 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010287 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013214 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011250 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.013341 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010649 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013306 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.008718 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007339 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008939 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007497 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011339 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013400 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.009755 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.011384 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.012501 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.014578 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.008544 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009849 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.007289 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008495 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008387 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.009004 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009877 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.017694 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.020080 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.029739 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.034019 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.029170 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.033076 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029876 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.034518 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011674 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014993 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.018885 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022380 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017639 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021355 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.007884 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010287 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013214 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011250 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.013341 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010649 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013306 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.008718 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007339 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008939 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007497 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011339 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013400 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.009755 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.011384 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.012501 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.014578 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.008544 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009849 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.007289 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008495 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008387 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.009004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196711
Printed all double excitations greater than 0.007225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1354 %
Double Excitation Contribution (+/-): 1.0659 % / 1.7986 %
||T1||/||T2|| : 5.8232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.237645 |
| 1 1 | 2 4 | 86 | | -0.741799 |
| 1 1 | 3 4 | 87 | | -0.342459 |
| 1 1 | 4 4 | 88 | | 0.197151 |
| 1 1 | 6 4 | 90 | | 0.246103 |
| 2 2 | 1 1 | 113 | | -0.203879 |
| 3 3 | 1 1 | 128 | | -0.203879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.010005 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008556 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007336 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.009035 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.010327 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.010356 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.007298 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.008337 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.011305 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007238 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.008118 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.029176 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.016300 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.008212 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.019808 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.017092 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.014051 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.014876 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.008706 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.013497 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007606 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009523 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.006951 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007251 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008587 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008952 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007292 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.009233 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011241 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010055 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.009904 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.009428 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.010757 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.017495 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.014192 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.026144 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.025804 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.026862 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.030021 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023363 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.026167 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.011908 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.014794 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.013938 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.017057 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.017466 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.020767 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | 0.007574 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007756 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011886 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013175 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.013129 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.013471 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.011536 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.013168 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007108 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008424 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.007889 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.009270 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007984 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.007764 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.007731 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009096 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.008730 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (+) 6645 | -0.007475 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.007133 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.007203 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008952 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007292 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.009233 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011241 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010055 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.009904 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.009428 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.010757 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.017495 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.014192 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.026144 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.025804 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.026862 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.030021 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023363 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.026167 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.011908 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.014794 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.013938 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.017057 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.017466 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.020767 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | 0.007574 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007756 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011886 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013175 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.013129 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.013471 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.011536 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.013168 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007108 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008424 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.007889 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.009270 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007984 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.007764 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.007731 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009096 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.008730 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (+) 8475 | -0.007475 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.007133 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.007203 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.007537 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007729 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | 0.008134 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.009161 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.007854 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.007130 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.009161 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | 0.008530 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.007854 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007130 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.007537 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.007729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.006770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6921 %
Double Excitation Contribution (+/-): 0.8815 % / 1.4265 %
||T1||/||T2|| : 6.5061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | -0.290625 |
| 2 2 | 1 1 | 113 | | 0.512653 |
| 2 2 | 2 1 | 114 | | -0.346698 |
| 3 3 | 1 1 | 128 | | 0.512653 |
| 3 3 | 2 1 | 129 | | -0.346698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.011758 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.006546 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.007809 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.006721 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006305 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.007555 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.006151 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.007362 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.006147 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.013384 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.014496 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.009442 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.013568 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.007784 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.011176 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.006631 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007411 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.008303 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015082 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.018881 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.007516 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.011938 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.006800 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.008449 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.008620 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009170 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009777 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006448 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006512 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006339 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007578 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006453 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.007785 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.006582 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.007384 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006305 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.007555 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.006151 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.007362 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.006147 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.013384 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.014496 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.009442 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.013568 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.007784 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.011176 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.006631 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007411 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.008303 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015082 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.018881 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007516 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.011938 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.006800 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008449 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.008620 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.009170 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009777 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006448 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006512 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006339 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007578 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.006453 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.007785 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.006582 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.007384 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013009 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019700 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019402 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.009704 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014548 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016791 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009530 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010583 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009993 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010396 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.020500 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023150 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011486 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.019220 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.017083 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.017924 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016349 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007158 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008049 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009970 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011426 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.010976 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.013071 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023150 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011486 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.021733 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.013111 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008118 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.014405 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008913 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007450 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007930 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006519 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007887 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019220 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.017083 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.013111 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008118 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007338 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.017924 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016349 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.014405 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008913 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007518 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007158 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008049 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009970 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011426 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007450 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007930 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.010976 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.013071 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006519 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007887 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013009 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019700 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019402 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009704 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014548 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.016791 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009530 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010583 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009993 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010396 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006112 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006732 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006732 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006112 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006732 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.006077
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= 0.359281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272759 7.422141
2 0.354935 9.658274
3 0.359288 9.776730
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.837807977166420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7376 %
Double Excitation Contribution (+/-): 1.1120 % / 2.1504 %
||T1||/||T2|| : 5.4454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.823048 |
| 1 1 | 2 4 | 86 | | 0.338783 |
| 1 1 | 3 4 | 87 | | -0.314458 |
| 1 1 | 4 4 | 88 | | -0.231464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007635 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011254 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.009110 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008519 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.010163 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012169 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.011393 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009286 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010788 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.008125 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.033957 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.019462 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007704 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023790 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014954 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014701 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.018079 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.011352 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.012688 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008210 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009222 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007251 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.012013 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007528 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009753 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007636 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.008867 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009877 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.017694 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.020080 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.029739 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.034019 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.029170 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.033076 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029876 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.034518 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011674 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014993 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.018885 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022380 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017639 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021355 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.007884 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010287 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013214 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011250 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.013341 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010649 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013307 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.008718 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007339 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008939 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007497 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011339 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013400 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.009755 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.011383 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.012501 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.014578 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.008544 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009849 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.007289 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008495 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008387 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.009004 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009877 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.017694 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.020080 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.029739 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.034019 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.029170 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.033076 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029876 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.034518 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011674 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014993 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.018885 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022380 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017639 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021355 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.007884 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010287 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013214 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011250 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.013341 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010649 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013307 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.008718 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007339 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008939 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007497 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011339 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013400 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.009755 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.011383 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.012501 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.014578 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.008544 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009849 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.007289 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008495 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008387 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.009004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196711
Printed all double excitations greater than 0.007225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1356 %
Double Excitation Contribution (+/-): 1.0659 % / 1.7985 %
||T1||/||T2|| : 5.8233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.237617 |
| 1 1 | 2 4 | 86 | | -0.741722 |
| 1 1 | 3 4 | 87 | | -0.342430 |
| 1 1 | 4 4 | 88 | | 0.197125 |
| 1 1 | 6 4 | 90 | | 0.246083 |
| 2 2 | 1 1 | 113 | | -0.204008 |
| 3 3 | 1 1 | 128 | | -0.204008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.010004 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008555 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007335 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.009034 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.010326 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.010355 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.007297 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.008336 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.011304 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007237 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.008117 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.029173 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.016299 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.008211 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.019806 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.017090 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.014050 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.014874 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.008706 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.013496 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007605 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009522 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.006950 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007251 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008586 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008951 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007292 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.009231 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011240 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010054 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.009903 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.009426 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.010756 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.017495 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.014189 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.026142 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.025800 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.026860 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.030018 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023361 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.026164 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.011906 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.014792 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.013937 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.017055 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.017464 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.020765 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | 0.007574 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007755 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011885 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013174 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.013128 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.013470 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.011535 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.013167 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007107 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008423 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.007889 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.009269 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007984 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.007763 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.007730 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009100 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.008732 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (+) 6645 | -0.007475 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.007131 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.007203 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008951 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007292 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.009231 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011240 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010054 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.009903 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.009426 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.010756 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.017495 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.014189 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.026142 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.025800 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.026860 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.030018 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023361 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.026164 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.011906 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.014792 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.013937 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.017055 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.017464 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.020765 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | 0.007574 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007755 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011885 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013174 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.013128 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.013470 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.011535 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.013167 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007107 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008423 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.007889 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.009269 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007984 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.007763 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.007730 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009100 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.008732 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (+) 8475 | -0.007475 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.007131 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.007203 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.007542 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007733 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | 0.008139 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.009167 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.007859 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.007134 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.009167 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | 0.008535 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.007859 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007134 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.007542 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.007733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.006770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6919 %
Double Excitation Contribution (+/-): 0.8815 % / 1.4266 %
||T1||/||T2|| : 6.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | -0.290803 |
| 2 2 | 1 1 | 113 | | 0.512604 |
| 2 2 | 2 1 | 114 | | -0.346666 |
| 3 3 | 1 1 | 128 | | 0.512604 |
| 3 3 | 2 1 | 129 | | -0.346666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.011765 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.006550 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.007814 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.006725 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006304 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.007555 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.006153 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.007365 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.006149 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.013387 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.014502 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.009448 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.013575 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.007790 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.011182 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.006636 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.007415 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.008308 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.015080 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.018880 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | -0.007514 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (-) 6531 | 0.011939 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.006802 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.008448 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.008619 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009169 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009776 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.006448 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006511 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (+) 6425 | 0.006338 |
| 2 1 2 1 | 1 13 1 4 | 113 97 | (-) 6425 | -0.007577 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.006452 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.007784 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.006582 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.007383 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006304 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.007555 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.006153 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.007365 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.006149 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.013387 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.014502 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.009448 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.013575 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.007790 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.011182 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.006636 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.007415 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.008308 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.015080 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.018880 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | -0.007514 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (-) 8346 | 0.011939 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.006802 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.008448 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.008619 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.009169 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009776 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.006448 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006511 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (+) 8225 | 0.006338 |
| 3 1 3 1 | 1 13 1 4 | 128 97 | (-) 8225 | -0.007577 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.006452 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.007784 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.006582 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.007383 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013008 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019699 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019400 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.009703 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.014546 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016790 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009529 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.010582 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.009992 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.010395 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.020498 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.023148 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011485 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.019219 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.017081 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.017922 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016347 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.007157 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.008048 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (+) 9158 | -0.009969 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.011425 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.010975 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.013070 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.023148 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011485 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.021731 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.013110 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.008117 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.014404 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008913 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (+) 9159 | 0.007450 |
| 3 2 3 2 | 8 2 1 1 | 135 114 | (-) 9159 | 0.007929 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.006518 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.007886 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.019219 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.017081 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.013110 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.008117 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007337 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.017922 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.016347 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.014404 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.008913 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (+) 8631 | -0.007517 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.007157 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.008048 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (+) 8248 | -0.009969 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.011425 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (+) 8376 | 0.007450 |
| 3 2 3 2 | 2 8 1 1 | 129 120 | (-) 8376 | -0.007929 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.010975 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.013070 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.006518 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.007886 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013008 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019699 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.019400 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.009703 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.014546 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.016790 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009529 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.010582 |
| 3 3 3 3 | 8 2 1 1 | 135 129 | (-) 9174 | 0.009992 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.010395 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006111 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.006731 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.006731 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006111 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.006731 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.006731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.006077
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= 0.354935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272760 7.422164
2 0.354930 9.658143
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 -106.842165942070835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7422 %
Double Excitation Contribution (+/-): 1.1102 % / 2.1477 %
||T1||/||T2|| : 5.4494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.823064 |
| 1 1 | 2 4 | 86 | | 0.338815 |
| 1 1 | 3 4 | 87 | | -0.314459 |
| 1 1 | 4 4 | 88 | | -0.231458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007630 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011251 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.009109 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008515 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.010159 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012166 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.011392 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009285 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010772 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.008113 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.033925 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.019446 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007701 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023781 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014950 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014696 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.018074 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.011351 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.012678 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008206 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009220 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007250 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.012003 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007521 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009750 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007633 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.008862 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009876 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.017669 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.020052 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.029702 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.033979 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.029140 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.033046 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029850 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.034491 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011669 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014988 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.018878 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022373 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017636 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021353 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.007875 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.010276 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.013202 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.011240 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.013331 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010641 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013298 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.008717 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007338 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008939 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007489 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011328 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013387 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.009747 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.011375 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.012492 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.014568 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.008542 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009846 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.007289 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008490 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008383 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.009000 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009876 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.017669 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.020052 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.029702 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.033979 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.029140 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.033046 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029850 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.034491 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011669 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014988 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.018878 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022373 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017636 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021353 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.007875 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.010276 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.013202 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.011240 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.013331 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010641 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013298 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.008717 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007338 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008939 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007489 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011328 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013387 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.009747 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.011375 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.012492 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.014568 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.008542 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009846 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.007289 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008490 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008383 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.009000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196715
Printed all double excitations greater than 0.007220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1391 %
Double Excitation Contribution (+/-): 1.0644 % / 1.7965 %
||T1||/||T2|| : 5.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.237661 |
| 1 1 | 2 4 | 86 | | -0.741736 |
| 1 1 | 3 4 | 87 | | -0.342445 |
| 1 1 | 4 4 | 88 | | 0.197122 |
| 1 1 | 6 4 | 90 | | 0.246068 |
| 2 2 | 1 1 | 113 | | -0.204005 |
| 3 3 | 1 1 | 128 | | -0.204005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | 0.010001 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.008554 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.007332 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.009031 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.010323 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | 0.010352 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | -0.007296 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.008324 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.011294 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007235 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.008108 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.029148 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.016288 |
| 1 1 1 1 | 10 2 4 4 | 94 86 | (-) 4457 | -0.008208 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.019799 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.017086 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.014046 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | -0.014871 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.008705 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.013486 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007600 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009519 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.006949 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007249 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.008579 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008950 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007282 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.009220 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011227 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.010045 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.009895 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.009419 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.010749 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | 0.017472 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | 0.014172 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.026113 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.025773 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.026836 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.029993 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.023344 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.026146 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | 0.011902 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.014787 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.013932 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.017050 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.017461 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.020761 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | 0.007565 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007746 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.011873 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013161 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.013117 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.013459 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.011527 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.013158 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.007105 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.008421 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.007888 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.009268 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007977 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | -0.007757 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.007725 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009094 |
| 2 1 2 1 | 2 6 1 4 | 114 90 | (+) 6531 | 0.008728 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (+) 6645 | -0.007472 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.007128 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.007202 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008950 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007282 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.009220 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011227 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.010045 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.009895 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.009419 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.010749 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | 0.017472 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | 0.014172 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.026113 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.025773 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.026836 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.029993 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.023344 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.026146 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | 0.011902 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.014787 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.013932 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.017050 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.017461 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.020761 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | 0.007565 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007746 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.011873 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013161 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.013117 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.013459 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.011527 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.013158 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.007105 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.008421 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.007888 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.009268 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007977 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | -0.007757 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.007725 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009094 |
| 3 1 3 1 | 2 6 1 4 | 129 90 | (+) 8346 | 0.008728 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (+) 8475 | -0.007472 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.007128 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.007202 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.007537 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007730 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | 0.008130 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.009159 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.007853 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.007130 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.009159 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | 0.008529 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.007853 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007130 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.007537 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.007730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.006766
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272838 7.424302
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.924258107303089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8471 %
Double Excitation Contribution (+/-): 1.0661 % / 2.0868 %
||T1||/||T2|| : 5.5423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.823338 |
| 1 1 | 2 4 | 86 | | 0.339302 |
| 1 1 | 3 4 | 87 | | -0.314424 |
| 1 1 | 4 4 | 88 | | -0.231895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.007565 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.011242 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | -0.009091 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.008435 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.010085 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.012106 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.011387 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009296 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | -0.010430 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | -0.007919 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.033230 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.019186 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | (-) 4456 | 0.007631 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023599 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.014894 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.014654 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.018048 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | -0.011366 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.012457 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.008107 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.009169 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.007246 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.011761 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | -0.007428 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009676 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.007619 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.008731 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.009861 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.016992 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.019403 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.028750 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.033063 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.028413 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.032338 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | -0.029211 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | -0.033870 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.011576 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.014890 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.018721 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.022218 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.017605 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.021327 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.007649 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.009959 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.012887 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.010993 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.013098 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.010432 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.013096 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.008674 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.007333 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.008939 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.007259 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.010991 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.013063 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.009502 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.011131 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.012255 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.014343 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.008472 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.009778 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.007282 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008318 |
| 2 1 2 1 | 3 4 1 4 | 115 88 | (-) 6643 | 0.008268 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.008895 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.009861 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.016992 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.019403 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.028750 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.033063 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.028413 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.032338 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | -0.029211 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | -0.033870 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.011576 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.014890 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.018721 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.022218 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.017605 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.021327 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.007649 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.009959 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.012887 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.010993 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.013098 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.010432 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.013096 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.008674 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.007333 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.008939 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.007259 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.010991 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.013063 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.009502 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.011131 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.012255 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.014343 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.008472 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.009778 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.007282 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008318 |
| 3 1 3 1 | 3 4 1 4 | 130 88 | (-) 8473 | 0.008268 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.008895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.007103
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.382039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2986351132 8.1262748050
2 0.3461464567 9.4191242252
3 0.3824555162 10.4071439937
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.898461076135661
@@ 2 2 -106.850949732713303
@@ 2 3 -106.814640673207336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1953 %
Double Excitation Contribution : 7.8047 %
||T1||/||T2|| : 3.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.813882 |
| 1 2 | 2 1 | 62 | | 0.327220 |
| 1 2 | 3 1 | 63 | | -0.296192 |
| 1 2 | 4 1 | 64 | | -0.222787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062362 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.061192 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063676 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071560 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.071362 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192037
Printed all double excitations greater than 0.055874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1112 %
Double Excitation Contribution : 7.8888 %
||T1||/||T2|| : 3.4170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.804765 |
| 2 1 | 2 4 | 47 | | -0.472844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064655 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.066517 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063362 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062791 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.065402 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.062220 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.068628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.191949
Printed all double excitations greater than 0.056174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7032 %
Double Excitation Contribution : 7.2968 %
||T1||/||T2|| : 3.5644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.265566 |
| 1 2 | 2 1 | 62 | | 0.796897 |
| 1 2 | 3 1 | 63 | | 0.347636 |
| 1 2 | 4 1 | 64 | | -0.214930 |
| 1 2 | 6 1 | 66 | | -0.213828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.059316 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062730 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.073021 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.064053 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.054827 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054937 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.061820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192565
Printed all double excitations greater than 0.054025
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= 0.382456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298636 8.126294
2 0.346147 9.419148
3 0.382456 10.407169
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 -106.814639746139434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1953 %
Double Excitation Contribution : 7.8047 %
||T1||/||T2|| : 3.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.813882 |
| 1 2 | 2 1 | 62 | | 0.327220 |
| 1 2 | 3 1 | 63 | | -0.296192 |
| 1 2 | 4 1 | 64 | | -0.222787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062362 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.061192 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063676 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071560 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.071362 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.075063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192037
Printed all double excitations greater than 0.055874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1112 %
Double Excitation Contribution : 7.8888 %
||T1||/||T2|| : 3.4170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.804765 |
| 2 1 | 2 4 | 47 | | -0.472844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.064655 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.066517 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.063362 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062791 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.065402 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.062220 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.068628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.191949
Printed all double excitations greater than 0.056174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7032 %
Double Excitation Contribution : 7.2968 %
||T1||/||T2|| : 3.5644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.265566 |
| 1 2 | 2 1 | 62 | | 0.796897 |
| 1 2 | 3 1 | 63 | | 0.347636 |
| 1 2 | 4 1 | 64 | | -0.214930 |
| 1 2 | 6 1 | 66 | | -0.213828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 10 1 4 | 10 94 | 8752 | 0.059316 |
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.062730 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.073021 |
| 2 1 1 1 | 6 10 3 4 | 36 94 | 8778 | -0.064053 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.054827 |
| 2 1 1 1 | 4 10 4 4 | 49 94 | 8791 | 0.054937 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.061820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192565
Printed all double excitations greater than 0.054025
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= 0.346147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298638 8.126350
2 0.346173 9.419852
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.850922978109381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2745 %
Double Excitation Contribution : 7.7255 %
||T1||/||T2|| : 3.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.814247 |
| 1 2 | 2 1 | 62 | | 0.327347 |
| 1 2 | 3 1 | 63 | | -0.296318 |
| 1 2 | 4 1 | 64 | | -0.222861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.061711 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.060682 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.063245 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070989 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.070906 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.074680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.192119
Printed all double excitations greater than 0.055589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1997 %
Double Excitation Contribution : 7.8003 %
||T1||/||T2|| : 3.4380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.805232 |
| 2 1 | 2 4 | 47 | | -0.472976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.063954 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.065958 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.062891 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062064 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.064830 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.061741 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.068069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.192041
Printed all double excitations greater than 0.055858
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298640 8.126415
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.898455919153847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3734 %
Double Excitation Contribution : 7.6266 %
||T1||/||T2|| : 3.4802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.814703 |
| 1 2 | 2 1 | 62 | | 0.327526 |
| 1 2 | 3 1 | 63 | | -0.296433 |
| 1 2 | 4 1 | 64 | | -0.222968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.060898 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.060045 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | -0.062703 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070279 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.070334 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | -0.074198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192222
Printed all double excitations greater than 0.055233
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.378930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2961675327 8.0591285227
2 0.3443542796 9.3703566074
3 0.3797304318 10.3329906770
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.900928656678161
@@ 2 2 -106.852741909744850
@@ 2 3 -106.817365757534930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3353 %
Double Excitation Contribution (+/-): 0.7389 % / 1.9258 %
||T1||/||T2|| : 6.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.822672 |
| 1 2 | 2 1 | 62 | | 0.351780 |
| 1 2 | 3 1 | 63 | | -0.297402 |
| 1 2 | 4 1 | 64 | | -0.249028 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033723 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.035136 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0844 %
Double Excitation Contribution (+/-): 0.9266 % / 1.9890 %
||T1||/||T2|| : 5.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.813910 |
| 2 1 | 2 4 | 47 | | -0.496338 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.034684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4375 %
Double Excitation Contribution (+/-): 0.7148 % / 1.8477 %
||T1||/||T2|| : 6.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.304051 |
| 1 2 | 2 1 | 62 | | 0.791987 |
| 1 2 | 3 1 | 63 | | 0.356117 |
| 1 2 | 4 1 | 64 | | -0.238016 |
| 1 2 | 6 1 | 66 | | -0.240083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.033925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032015
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= 0.379730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296175 8.059327
2 0.344349 9.370214
3 0.379737 10.333179
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.817358834706383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3353 %
Double Excitation Contribution (+/-): 0.7389 % / 1.9258 %
||T1||/||T2|| : 6.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.822670 |
| 1 2 | 2 1 | 62 | | 0.351784 |
| 1 2 | 3 1 | 63 | | -0.297400 |
| 1 2 | 4 1 | 64 | | -0.249029 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033722 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.035135 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0835 %
Double Excitation Contribution (+/-): 0.9270 % / 1.9896 %
||T1||/||T2|| : 5.7695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.813904 |
| 2 1 | 2 4 | 47 | | -0.496339 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.034690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197062
Printed all double excitations greater than 0.034156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4375 %
Double Excitation Contribution (+/-): 0.7148 % / 1.8477 %
||T1||/||T2|| : 6.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.304056 |
| 1 2 | 2 1 | 62 | | 0.791985 |
| 1 2 | 3 1 | 63 | | 0.356119 |
| 1 2 | 4 1 | 64 | | -0.238014 |
| 1 2 | 6 1 | 66 | | -0.240082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.033925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032015
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= 0.344349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296149 8.058617
2 0.344363 9.370580
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.852733688683173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3652 %
Double Excitation Contribution (+/-): 0.7288 % / 1.9060 %
||T1||/||T2|| : 6.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.822816 |
| 1 2 | 2 1 | 62 | | 0.351833 |
| 1 2 | 3 1 | 63 | | -0.297433 |
| 1 2 | 4 1 | 64 | | -0.249044 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033440 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.034909 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.036082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197348
Printed all double excitations greater than 0.032464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1203 %
Double Excitation Contribution (+/-): 0.9133 % / 1.9664 %
||T1||/||T2|| : 5.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.814124 |
| 2 1 | 2 4 | 47 | | -0.496362 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.034403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033939
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296122 8.057893
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.900974066925428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4046 %
Double Excitation Contribution (+/-): 0.7152 % / 1.8801 %
||T1||/||T2|| : 6.1262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.822960 |
| 1 2 | 2 1 | 62 | | 0.351954 |
| 1 2 | 3 1 | 63 | | -0.297423 |
| 1 2 | 4 1 | 64 | | -0.249158 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.033068 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.034610 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | 0.035824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032220
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.382039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2986351132 8.1262748050
2 0.3461464567 9.4191242252
3 0.3824555162 10.4071439937
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.898461076135646
@@ 3 2 -106.850949732713303
@@ 3 3 -106.814640673207322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1953 %
Double Excitation Contribution : 7.8047 %
||T1||/||T2|| : 3.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.813882 |
| 1 3 | 2 1 | 68 | | 0.327220 |
| 1 3 | 3 1 | 69 | | -0.296192 |
| 1 3 | 4 1 | 70 | | -0.222787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071560 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.071362 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075063 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062362 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.061192 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192037
Printed all double excitations greater than 0.055874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1112 %
Double Excitation Contribution : 7.8888 %
||T1||/||T2|| : 3.4170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.804765 |
| 3 1 | 2 4 | 47 | | -0.472844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062791 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.065402 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.062220 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064655 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.066517 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063362 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.068628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.191949
Printed all double excitations greater than 0.056174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7032 %
Double Excitation Contribution : 7.2968 %
||T1||/||T2|| : 3.5644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.265566 |
| 1 3 | 2 1 | 68 | | 0.796897 |
| 1 3 | 3 1 | 69 | | 0.347636 |
| 1 3 | 4 1 | 70 | | -0.214930 |
| 1 3 | 6 1 | 72 | | -0.213828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.059316 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054937 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.061820 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062730 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.073021 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.064053 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.054827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192565
Printed all double excitations greater than 0.054025
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= 0.382456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298636 8.126294
2 0.346147 9.419148
3 0.382456 10.407169
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 -106.814639746139420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1953 %
Double Excitation Contribution : 7.8047 %
||T1||/||T2|| : 3.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.813882 |
| 1 3 | 2 1 | 68 | | 0.327220 |
| 1 3 | 3 1 | 69 | | -0.296192 |
| 1 3 | 4 1 | 70 | | -0.222787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071560 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.071362 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.075063 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062362 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.061192 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192037
Printed all double excitations greater than 0.055874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1112 %
Double Excitation Contribution : 7.8888 %
||T1||/||T2|| : 3.4170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.804765 |
| 3 1 | 2 4 | 47 | | -0.472844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062791 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.065402 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.062220 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.064655 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.066517 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.063362 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.068628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.191949
Printed all double excitations greater than 0.056174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7032 %
Double Excitation Contribution : 7.2968 %
||T1||/||T2|| : 3.5644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.265566 |
| 1 3 | 2 1 | 68 | | 0.796897 |
| 1 3 | 3 1 | 69 | | 0.347636 |
| 1 3 | 4 1 | 70 | | -0.214930 |
| 1 3 | 6 1 | 72 | | -0.213828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 19 2 4 | 16 103 | 9604 | 0.059316 |
| 3 1 1 1 | 10 19 3 4 | 40 103 | 9628 | 0.054937 |
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.061820 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.062730 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.073021 |
| 3 1 1 1 | 12 19 4 4 | 57 103 | 9645 | -0.064053 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.054827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192565
Printed all double excitations greater than 0.054025
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= 0.346147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298638 8.126350
2 0.346173 9.419852
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.850922978109381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2745 %
Double Excitation Contribution : 7.7255 %
||T1||/||T2|| : 3.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.814247 |
| 1 3 | 2 1 | 68 | | 0.327347 |
| 1 3 | 3 1 | 69 | | -0.296318 |
| 1 3 | 4 1 | 70 | | -0.222861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070989 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.070906 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.074680 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.061711 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.060682 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.063245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.192119
Printed all double excitations greater than 0.055589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1997 %
Double Excitation Contribution : 7.8003 %
||T1||/||T2|| : 3.4380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.805232 |
| 3 1 | 2 4 | 47 | | -0.472976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062064 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.064830 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | -0.061741 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.063954 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.065958 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | -0.062891 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.068069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.192041
Printed all double excitations greater than 0.055858
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298640 8.126415
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.898455919153832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3734 %
Double Excitation Contribution : 7.6266 %
||T1||/||T2|| : 3.4802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.814703 |
| 1 3 | 2 1 | 68 | | 0.327526 |
| 1 3 | 3 1 | 69 | | -0.296433 |
| 1 3 | 4 1 | 70 | | -0.222968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070279 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.070334 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | -0.074198 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.060898 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.060045 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | -0.062703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192222
Printed all double excitations greater than 0.055233
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.378930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2961675327 8.0591285227
2 0.3443542796 9.3703566074
3 0.3797304318 10.3329906770
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.900928656678161
@@ 3 2 -106.852741909744850
@@ 3 3 -106.817365757534930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3353 %
Double Excitation Contribution (+/-): 0.7389 % / 1.9258 %
||T1||/||T2|| : 6.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.822672 |
| 1 3 | 2 1 | 68 | | 0.351780 |
| 1 3 | 3 1 | 69 | | -0.297402 |
| 1 3 | 4 1 | 70 | | -0.249028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033723 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.035136 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0844 %
Double Excitation Contribution (+/-): 0.9266 % / 1.9890 %
||T1||/||T2|| : 5.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.813910 |
| 3 1 | 2 4 | 47 | | -0.496338 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.034684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4375 %
Double Excitation Contribution (+/-): 0.7148 % / 1.8477 %
||T1||/||T2|| : 6.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.304051 |
| 1 3 | 2 1 | 68 | | 0.791987 |
| 1 3 | 3 1 | 69 | | 0.356117 |
| 1 3 | 4 1 | 70 | | -0.238016 |
| 1 3 | 6 1 | 72 | | -0.240083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.033925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032015
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= 0.379730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296175 8.059327
2 0.344349 9.370214
3 0.379737 10.333179
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.817358834706368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3353 %
Double Excitation Contribution (+/-): 0.7389 % / 1.9258 %
||T1||/||T2|| : 6.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.822670 |
| 1 3 | 2 1 | 68 | | 0.351784 |
| 1 3 | 3 1 | 69 | | -0.297400 |
| 1 3 | 4 1 | 70 | | -0.249029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033722 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.035135 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0835 %
Double Excitation Contribution (+/-): 0.9270 % / 1.9896 %
||T1||/||T2|| : 5.7695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.813904 |
| 3 1 | 2 4 | 47 | | -0.496339 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.034690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197062
Printed all double excitations greater than 0.034156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4375 %
Double Excitation Contribution (+/-): 0.7148 % / 1.8477 %
||T1||/||T2|| : 6.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.304056 |
| 1 3 | 2 1 | 68 | | 0.791985 |
| 1 3 | 3 1 | 69 | | 0.356119 |
| 1 3 | 4 1 | 70 | | -0.238014 |
| 1 3 | 6 1 | 72 | | -0.240082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.033925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032015
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= 0.344349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296149 8.058617
2 0.344363 9.370580
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.852733688683173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3652 %
Double Excitation Contribution (+/-): 0.7288 % / 1.9060 %
||T1||/||T2|| : 6.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.822816 |
| 1 3 | 2 1 | 68 | | 0.351833 |
| 1 3 | 3 1 | 69 | | -0.297433 |
| 1 3 | 4 1 | 70 | | -0.249044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033440 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.034909 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.036082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197348
Printed all double excitations greater than 0.032464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1203 %
Double Excitation Contribution (+/-): 0.9133 % / 1.9664 %
||T1||/||T2|| : 5.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.814124 |
| 3 1 | 2 4 | 47 | | -0.496362 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.034403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033939
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296122 8.057893
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.900974066925414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4046 %
Double Excitation Contribution (+/-): 0.7152 % / 1.8801 %
||T1||/||T2|| : 6.1262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.822960 |
| 1 3 | 2 1 | 68 | | 0.351954 |
| 1 3 | 3 1 | 69 | | -0.297423 |
| 1 3 | 4 1 | 70 | | -0.249158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.033068 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.034610 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | 0.035824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032220
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.449563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3680076221 10.0139967961
2 0.3694727756 10.0538656519
3 0.4496628967 12.2359498465
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.829088567314727
@@ 4 2 -106.827623413777133
@@ 4 3 -106.747433292696968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5249 %
Double Excitation Contribution : 7.4751 %
||T1||/||T2|| : 3.5182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.571614 |
| 2 3 | 2 1 | 41 | | -0.333753 |
| 3 2 | 1 1 | 25 | | 0.571614 |
| 3 2 | 2 1 | 26 | | -0.333753 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013744 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013744 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015054 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014915 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014915 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015054 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010982 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013143 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014665 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017090 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011005 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.028555 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047744 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.050644 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.049156 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021882 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033186 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.037606 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.019894 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011908 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017163 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026130 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.023870 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026230 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017034 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.015425 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015810 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.040482 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020545 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022205 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017083 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017639 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016594 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021882 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033186 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037606 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017163 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026130 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023870 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026230 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017034 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015425 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.015810 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.027204 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043589 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.044906 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042469 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018791 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026650 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029703 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013136 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010982 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013143 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027204 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043589 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.044906 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042469 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017020 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027858 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027321 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029347 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011441 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020302 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020038 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.040482 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020545 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.022205 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017083 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017639 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.016594 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017020 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027858 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.027321 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029347 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011441 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020302 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.020038 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014665 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017090 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011005 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018791 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026650 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029703 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028555 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047744 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.050644 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.049156 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019894 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011908 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192380
Printed all double excitations greater than 0.010936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7273 %
Double Excitation Contribution : 7.2727 %
||T1||/||T2|| : 3.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.573962 |
| 2 3 | 2 1 | 41 | | -0.331569 |
| 3 2 | 1 1 | 25 | | -0.573962 |
| 3 2 | 2 1 | 26 | | 0.331569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013811 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013811 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015140 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015140 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015140 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015140 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010966 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013180 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014688 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017148 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011032 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.027190 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046939 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.050387 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.048922 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021882 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033147 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.037632 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.019716 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.011786 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.016780 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025568 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.023588 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025863 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016995 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.015474 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015870 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.040649 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020602 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022282 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017147 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017706 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016647 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021882 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033147 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037632 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016780 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025568 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023588 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025863 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016995 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015474 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.015870 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.027190 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043638 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.045044 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.042616 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018878 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.026794 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.029891 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013035 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010966 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013180 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027190 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043638 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.045044 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042616 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013479 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025568 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.026077 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028371 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011158 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019874 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.019661 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.040649 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.020602 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.022282 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.017147 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017706 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.016647 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.013479 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025568 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.026077 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028371 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011158 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019874 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.019661 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014688 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017148 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011032 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018878 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026794 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029891 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.027190 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046939 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.050387 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048922 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019716 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011786 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.192590
Printed all double excitations greater than 0.010787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5663 %
Double Excitation Contribution : 7.4337 %
||T1||/||T2|| : 3.5288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.352388 |
| 2 3 | 2 1 | 41 | | 0.554801 |
| 3 2 | 1 1 | 25 | | 0.352369 |
| 3 2 | 2 1 | 26 | | 0.554770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013298 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013298 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014649 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014400 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014401 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014650 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.010975 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.018297 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.028868 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.033136 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.029530 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014508 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.019774 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.024703 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.016379 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.011061 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013805 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.036055 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.019912 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.021723 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.043719 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.040382 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.042681 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016834 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.027197 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.027455 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015600 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.011466 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.015804 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.011142 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.016061 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.015018 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011152 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.028117 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012685 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.013644 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012931 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011890 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014509 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.019775 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.024704 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012353 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.014207 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.016708 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.021724 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.043722 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.040385 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.042684 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016835 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.027199 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.027456 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011151 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.017550 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025136 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.029736 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.024525 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012533 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.015253 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.019791 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.021760 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.014288 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016344 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.016707 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017551 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025138 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.029738 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.024526 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.016379 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.011062 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.024901 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046746 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.046614 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.048434 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.020060 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.033093 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.035225 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.028115 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012684 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.013643 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012931 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011889 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012353 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.014206 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.024900 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046743 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.046611 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.048431 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.020059 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.033091 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.035223 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.010976 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012534 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.015254 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.019793 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.018298 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.028870 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.033137 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.029532 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013806 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.036057 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.019913 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.021761 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.014289 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016345 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.016062 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.015019 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015601 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.011467 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.015805 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.011143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192423
Printed all double excitations greater than 0.010906
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= 0.449663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368008 10.014001
2 0.369473 10.053870
3 0.449663 12.235955
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.747433097754254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5249 %
Double Excitation Contribution : 7.4751 %
||T1||/||T2|| : 3.5182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.571614 |
| 2 3 | 2 1 | 41 | | -0.333753 |
| 3 2 | 1 1 | 25 | | 0.571614 |
| 3 2 | 2 1 | 26 | | -0.333753 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013744 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013744 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015054 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014915 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014915 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015054 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010982 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013143 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014665 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017090 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011005 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.028555 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047744 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.050644 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.049156 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021882 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033186 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.037606 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.019894 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011908 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.017163 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.026130 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.023870 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.026230 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017034 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.015425 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015810 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.040482 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020545 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022205 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017083 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017639 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016594 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021882 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033186 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037606 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.017163 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.026130 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023870 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.026230 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017034 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015425 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.015810 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.027204 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.043589 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.044906 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.042469 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018791 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026650 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029703 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013136 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010982 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013143 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027204 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043589 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.044906 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042469 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.017020 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027858 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027321 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029347 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011441 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020302 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020038 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.040482 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020545 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.022205 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017083 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017639 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.016594 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.017020 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027858 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.027321 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029347 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011441 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020302 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.020038 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014665 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017090 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011005 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018791 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026650 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029703 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028555 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047744 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.050644 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.049156 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019894 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011908 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192380
Printed all double excitations greater than 0.010936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7273 %
Double Excitation Contribution : 7.2727 %
||T1||/||T2|| : 3.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.573962 |
| 2 3 | 2 1 | 41 | | -0.331569 |
| 3 2 | 1 1 | 25 | | -0.573962 |
| 3 2 | 2 1 | 26 | | 0.331569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013811 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013811 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015140 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015140 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015140 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015140 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010966 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013180 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014688 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017148 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011032 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.027190 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046939 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.050387 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.048922 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021882 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033147 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.037632 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.019716 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.011786 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.016780 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025568 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.023588 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025863 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016995 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.015474 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015870 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.040649 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020602 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022282 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017147 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017706 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016647 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021882 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033147 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037632 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016780 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025568 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023588 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025863 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016995 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015474 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.015870 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.027190 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.043638 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.045044 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.042616 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018878 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.026794 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.029891 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.013035 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010966 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013180 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.027190 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.043638 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.045044 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.042616 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013479 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025568 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.026077 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028371 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011158 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019874 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.019661 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.040649 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.020602 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.022282 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.017147 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017706 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.016647 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.013479 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025568 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.026077 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028371 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011158 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019874 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.019661 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014688 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017148 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011032 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018878 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026794 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029891 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.027190 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046939 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.050387 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048922 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019716 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011786 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.192590
Printed all double excitations greater than 0.010787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5663 %
Double Excitation Contribution : 7.4337 %
||T1||/||T2|| : 3.5288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.352388 |
| 2 3 | 2 1 | 41 | | 0.554800 |
| 3 2 | 1 1 | 25 | | 0.352369 |
| 3 2 | 2 1 | 26 | | 0.554770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013298 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013298 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014649 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014400 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014401 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014650 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.010975 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.018297 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.028868 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.033136 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.029530 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.014508 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.019774 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.024703 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.016379 |
| 4 1 1 1 | 3 12 1 3 | 3 68 | 12457 | -0.011061 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013805 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.036055 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.019912 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.021723 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.043719 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.040382 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.042681 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.016834 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.027197 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.027455 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.015600 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.011466 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.015804 |
| 4 1 1 1 | 6 18 2 3 | 12 74 | 12790 | 0.011142 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.016061 |
| 4 1 1 1 | 5 18 4 3 | 23 74 | 12801 | 0.015018 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.011152 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.028117 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012685 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.013644 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012931 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.011890 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.014509 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.019775 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.024705 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012353 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.014207 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.016708 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.021724 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.043722 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.040385 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.042684 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.016835 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.027199 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.027456 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.011151 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.017550 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025136 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.029736 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.024525 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012533 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.015253 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.019792 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.021760 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | 12483 | 0.014288 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.016344 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.016707 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.017551 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025138 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.029738 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.024526 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.016379 |
| 3 1 2 1 | 3 23 1 4 | 27 107 | 14587 | -0.011062 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.024901 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.046746 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.046614 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.048434 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.020060 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.033093 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.035225 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.028116 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012684 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.013643 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012931 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.011889 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012353 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.014206 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.024900 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.046743 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.046611 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.048431 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.020059 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.033091 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.035223 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.010976 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012534 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.015254 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.019793 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.018298 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.028870 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.033137 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.029532 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013806 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.036057 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.019913 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.021761 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | 14613 | 0.014289 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.016345 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.016062 |
| 3 2 2 2 | 8 1 1 1 | 32 113 | 14916 | 0.015019 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.015601 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.011467 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.015805 |
| 2 2 3 2 | 12 1 1 1 | 51 113 | 14935 | 0.011143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192423
Printed all double excitations greater than 0.010906
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= 0.369473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367985 10.013376
2 0.369440 10.052971
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.827656276023802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6775 %
Double Excitation Contribution : 7.3225 %
||T1||/||T2|| : 3.5576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.572220 |
| 2 3 | 2 1 | 41 | | -0.333879 |
| 3 2 | 1 1 | 25 | | 0.572220 |
| 3 2 | 2 1 | 26 | | -0.333879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013741 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013741 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015048 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014906 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014906 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015048 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010907 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013070 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014616 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017091 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011023 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.028009 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046934 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.049969 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.048609 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021804 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033066 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.037580 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.019533 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011784 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.016934 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025754 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.023544 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025952 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016948 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.015405 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015308 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.039668 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020296 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022052 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017017 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017584 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016591 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021804 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033066 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037580 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016934 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025754 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023544 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025952 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016948 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015405 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.015308 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.026587 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042679 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.044155 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.041862 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018699 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026518 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029675 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013053 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010907 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013070 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.026587 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042679 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.044155 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041862 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.016817 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027508 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027016 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029088 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011402 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020226 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020016 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.039668 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020296 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.022052 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017017 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017584 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.016591 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.016817 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027508 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.027016 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029088 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011402 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020226 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.020016 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014616 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017091 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011023 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018699 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026518 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029675 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028009 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046934 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.049969 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048609 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019533 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011784 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192538
Printed all double excitations greater than 0.010824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8832 %
Double Excitation Contribution : 7.1168 %
||T1||/||T2|| : 3.6127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.574567 |
| 2 3 | 2 1 | 41 | | -0.331703 |
| 3 2 | 1 1 | 25 | | -0.574567 |
| 3 2 | 2 1 | 26 | | 0.331703 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013808 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013808 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.015134 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015134 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015134 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015134 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010890 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.013106 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014638 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017148 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011050 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.026557 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046083 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.049698 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.048362 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.021803 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033023 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.037603 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.019366 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.011665 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.016538 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.025174 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.023257 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025577 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.016912 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.015456 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015371 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.039838 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020354 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022130 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017081 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017653 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016646 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021803 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033023 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037603 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016538 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025174 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023257 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025577 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016912 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015456 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.015371 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.026557 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.042708 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.044282 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.041997 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.018784 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.026659 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.029861 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012954 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010890 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013106 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.026557 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042708 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.044282 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041997 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013163 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025174 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.025768 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.028105 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011120 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019796 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.019640 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.039838 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.020354 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.022130 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.017081 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.017653 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.016646 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.013163 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.025174 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.025768 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028105 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011120 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019796 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.019640 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014638 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017148 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011050 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018784 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026659 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029861 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.026557 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046083 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.049698 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048362 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019366 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011665 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.012954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192752
Printed all double excitations greater than 0.010671
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367987 10.013440
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.829109023012279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6807 %
Double Excitation Contribution : 7.3193 %
||T1||/||T2|| : 3.5584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.572219 |
| 2 3 | 2 1 | 41 | | -0.333894 |
| 3 2 | 1 1 | 25 | | 0.572219 |
| 3 2 | 2 1 | 26 | | -0.333894 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013740 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013740 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015047 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014906 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014906 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.015047 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.010905 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.013067 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014613 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017088 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011021 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.028003 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046920 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.049955 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.048598 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.021801 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033062 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.037575 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.019526 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.011782 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.016928 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.025746 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.023539 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025946 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.016947 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.015402 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.015299 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.039653 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.020291 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.022048 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017014 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.017581 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.016588 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.021801 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033062 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.037575 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.016928 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.025746 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.023539 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.025946 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.016947 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.015402 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.015299 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.026574 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042663 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.044141 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.041853 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.018696 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026515 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.029671 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013049 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010905 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.013067 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.026574 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042663 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.044141 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.041853 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.016815 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.027503 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.027009 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.029082 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011401 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.020223 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.020013 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.039653 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.020291 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.022048 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017014 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.017581 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.016588 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.016815 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.027503 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.027009 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.029082 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011401 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.020223 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.020013 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014613 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017088 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011021 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.018696 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.026515 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.029671 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.028003 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046920 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.049955 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.048598 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019526 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.011782 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.010822
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.447200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3648399586 9.9278002874
2 0.3690904221 10.0434612848
3 0.4476551076 12.1813151277
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.832256230818999
@@ 4 2 -106.828005767246637
@@ 4 3 -106.749441081728222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5993 %
Double Excitation Contribution (+/-): 0.5880 % / 1.8127 %
||T1||/||T2|| : 6.3761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.572605 |
| 2 3 | 2 1 | 41 | | -0.355274 |
| 3 2 | 1 1 | 25 | | 0.572605 |
| 3 2 | 2 1 | 26 | | -0.355274 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006872 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006872 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007428 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007539 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007539 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007428 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006556 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006207 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007319 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008544 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013460 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023282 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025036 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024357 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010919 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016580 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018830 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009410 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010526 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006330 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011676 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007985 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011658 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008878 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013081 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007447 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008823 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006824 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008155 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007344 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007873 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.018282 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.020187 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009500 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010269 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010016 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011113 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007043 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008524 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007321 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008820 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007360 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008319 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010919 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016580 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018830 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012814 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011676 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011658 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013081 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008823 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008155 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007344 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007873 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011998 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012814 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020704 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018260 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021931 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017062 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020815 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008198 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009331 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011057 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013231 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012399 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014813 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006321 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006983 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006556 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011998 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020704 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021931 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020815 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007141 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013489 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013946 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015051 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010703 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010714 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018282 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020187 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009500 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010269 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010016 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011113 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007043 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008524 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007321 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008820 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007360 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008319 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007141 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013489 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013946 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015051 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010703 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010714 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006207 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007319 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008544 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009331 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013231 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014813 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013460 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023282 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025036 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024357 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009410 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010526 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006330 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006321 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006983 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018260 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007985 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008198 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011057 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007447 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017062 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008878 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012399 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.006198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4776 %
Double Excitation Contribution (+/-): 0.6230 % / 1.8994 %
||T1||/||T2|| : 6.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.587055 |
| 2 3 | 2 1 | 41 | | 0.341380 |
| 3 2 | 1 1 | 25 | | 0.587055 |
| 3 2 | 2 1 | 26 | | -0.341380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007072 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007072 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007651 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007651 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007651 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007651 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006740 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006387 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007525 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008767 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014607 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024468 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026005 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025247 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011257 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017085 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019375 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009029 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010136 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011465 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008093 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011282 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009092 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012755 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007643 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008467 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006814 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007700 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007565 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008112 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018810 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.020775 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009764 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010540 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010266 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011398 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007246 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008767 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007523 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009055 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007539 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.008518 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011257 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017085 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.019375 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.013683 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011465 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011282 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012755 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008467 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.007700 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007565 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008112 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012422 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013683 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021386 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019256 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022615 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017971 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021399 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008683 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009578 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011616 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013533 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012950 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015145 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006723 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006740 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012422 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021386 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022615 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021399 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008599 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014097 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013973 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014945 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010464 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.010380 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018810 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020775 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009764 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010540 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010266 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011398 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007246 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008767 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007523 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009055 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007539 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008518 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008599 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014097 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013973 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014945 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010464 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010380 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006387 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007525 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008767 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009578 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013533 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.015145 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.014607 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024468 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.026005 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025247 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009029 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.010136 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006723 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.019256 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.008093 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008683 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011616 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007643 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017971 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009092 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.012950 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.006814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197461
Printed all double excitations greater than 0.006353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3978 %
Double Excitation Contribution (+/-): 0.7183 % / 1.8840 %
||T1||/||T2|| : 6.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.381826 |
| 2 3 | 2 1 | 41 | | 0.552143 |
| 3 2 | 1 1 | 25 | | 0.381836 |
| 3 2 | 2 1 | 26 | | 0.552159 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006599 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006598 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007106 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007287 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007287 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007106 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009468 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016553 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.017942 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016424 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007833 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010813 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013327 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008135 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.006844 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.016045 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.017882 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008873 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009886 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.012775 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018376 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.018003 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.019887 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.012844 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019940 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007508 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008316 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.010904 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013227 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011289 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.013609 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007173 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013929 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015152 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.006460 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006897 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006629 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007403 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006925 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007833 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010812 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013327 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007016 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007318 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008316 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.024371 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.012774 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018375 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.019887 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019940 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008316 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013227 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.013608 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008580 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.024372 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015347 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014760 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016148 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015020 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014028 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006785 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007098 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.008468 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008984 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010708 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.009722 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.010810 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.007110 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006646 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.008126 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007318 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008317 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008580 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015347 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016147 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014028 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008135 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.013385 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021283 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.023078 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.023241 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009977 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.016293 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.017535 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.013929 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015152 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006460 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006897 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006629 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007404 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006925 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007016 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.013386 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021284 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.023078 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.023241 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009977 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.016293 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.017535 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006785 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.008467 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010708 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009467 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016553 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.017942 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016424 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.006844 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.016044 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.017882 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008873 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009886 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.009722 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.010809 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.007110 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006646 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008126 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014760 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.018003 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007508 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007098 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.010904 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015019 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.012843 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008984 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011288 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.006453
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= 0.447655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364844 9.927903
2 0.369094 10.043565
3 0.447659 12.181423
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.749437118131311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5993 %
Double Excitation Contribution (+/-): 0.5880 % / 1.8127 %
||T1||/||T2|| : 6.3761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.572602 |
| 2 3 | 2 1 | 41 | | -0.355278 |
| 3 2 | 1 1 | 25 | | 0.572602 |
| 3 2 | 2 1 | 26 | | -0.355278 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006871 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006871 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007428 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007538 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007538 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007428 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006556 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006207 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007319 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008544 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013460 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023282 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025036 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024357 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010919 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016580 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018830 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009410 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010526 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006330 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011677 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007986 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011658 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008878 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013081 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007447 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008823 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006824 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008155 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007344 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007873 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.018281 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.020187 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009500 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010269 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010016 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011113 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007043 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008524 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007321 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008819 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007360 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008319 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010919 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016580 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018830 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012813 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011677 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011658 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013081 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008823 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008155 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007344 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007873 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011998 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012813 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020704 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018260 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021931 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017061 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020815 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008198 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009331 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011057 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013231 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012399 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014813 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006321 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006983 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006556 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011998 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020704 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021931 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020815 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007141 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013489 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013946 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015051 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010703 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010715 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018281 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020187 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009500 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010269 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010016 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011113 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007043 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008524 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007321 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008819 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007360 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008319 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007141 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013489 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013946 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015051 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010703 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010715 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006207 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007319 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008544 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009331 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013231 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014813 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013460 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023282 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.025036 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024357 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009410 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010526 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006330 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006321 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006983 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018260 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007986 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008198 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.011057 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007447 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.017061 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008878 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012399 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.006198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4776 %
Double Excitation Contribution (+/-): 0.6230 % / 1.8994 %
||T1||/||T2|| : 6.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.587055 |
| 2 3 | 2 1 | 41 | | 0.341380 |
| 3 2 | 1 1 | 25 | | 0.587055 |
| 3 2 | 2 1 | 26 | | -0.341380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007072 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007072 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007651 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007651 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007651 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007651 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006740 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006387 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007525 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008767 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014607 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024468 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.026005 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025247 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011257 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017085 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019375 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009029 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010136 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011465 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.008093 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011282 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009092 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012755 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007643 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008467 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006814 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007700 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007565 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.008112 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018810 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.020775 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009764 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010540 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010266 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011398 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007246 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008767 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007523 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009055 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007539 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.008518 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011257 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017085 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.019375 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.013683 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011465 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011282 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012755 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008467 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.007700 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007565 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.008112 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012422 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013683 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021386 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019256 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022615 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017971 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021399 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008683 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009578 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011616 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013533 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012950 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015145 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006723 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006740 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012422 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021386 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022615 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021399 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008599 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014097 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013973 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014945 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010464 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.010380 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018810 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020775 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009764 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010540 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010266 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011398 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007246 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008767 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007523 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009055 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007539 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008518 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008599 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014097 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013973 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014945 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010464 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010380 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006387 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007525 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008767 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009578 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013533 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.015145 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.014607 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024468 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.026005 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025247 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009029 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.010136 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006723 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.019256 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.008093 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008683 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011616 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007643 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017971 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009092 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.012950 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.006814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197461
Printed all double excitations greater than 0.006353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3978 %
Double Excitation Contribution (+/-): 0.7183 % / 1.8840 %
||T1||/||T2|| : 6.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.381831 |
| 2 3 | 2 1 | 41 | | 0.552140 |
| 3 2 | 1 1 | 25 | | 0.381840 |
| 3 2 | 2 1 | 26 | | 0.552156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006599 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006598 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007106 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007287 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007287 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007106 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009468 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016554 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.017942 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016424 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007833 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.010813 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013328 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.008135 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.006844 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.016045 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.017882 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008873 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009886 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.012775 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018376 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.018003 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.019887 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.012844 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.019940 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.007508 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.008316 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.010904 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.013227 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.011289 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.013609 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | (-) 12786 | -0.007173 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013929 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015152 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.006460 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.006897 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006629 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007404 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006925 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007833 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.010812 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013327 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.007016 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007318 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008316 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.024372 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.012774 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018375 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.019887 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.019940 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008316 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.013227 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.013608 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008580 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.024372 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015348 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014760 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.016148 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.015020 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014028 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006785 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.007098 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.008468 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008984 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010709 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.009722 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.010809 |
| 3 1 2 1 | 5 12 1 3 | 29 68 | (-) 12483 | -0.007110 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006646 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.008126 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007318 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008317 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008580 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015347 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.016147 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014028 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.008135 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.013385 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021283 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.023078 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.023240 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.009977 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.016292 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.017535 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.013930 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015152 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006460 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.006898 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006629 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007404 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006925 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.007016 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.013386 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021283 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.023078 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.023241 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.009977 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.016293 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.017535 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006785 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.008467 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010708 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009468 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016553 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.017942 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016424 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.006844 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.016044 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.017881 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008873 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009886 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.009721 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.010809 |
| 2 1 3 1 | 14 23 1 4 | 53 107 | (-) 14613 | -0.007110 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006646 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008126 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014760 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.018003 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007508 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.007098 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.010904 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.015019 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.012843 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008984 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.011288 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | (-) 14931 | -0.007172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.006453
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= 0.369094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364775 9.926034
2 0.369053 10.042447
Converged root to diff. 0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.828043046431418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6544 %
Double Excitation Contribution (+/-): 0.5728 % / 1.7728 %
||T1||/||T2|| : 6.4523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.572846 |
| 2 3 | 2 1 | 41 | | -0.355293 |
| 3 2 | 1 1 | 25 | | 0.572846 |
| 3 2 | 2 1 | 26 | | -0.355293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006866 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006866 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007419 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007531 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007531 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007419 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006519 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006178 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007292 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008541 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013145 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022853 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024689 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024072 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010876 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016511 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018806 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009222 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010346 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006268 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011452 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007840 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011486 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008753 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012931 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007401 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008779 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006810 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008144 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007084 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007630 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.017867 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.019789 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009370 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010148 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.009935 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011036 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007007 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008487 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007293 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008789 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007355 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008315 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010876 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016511 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018806 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012482 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011452 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011486 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012931 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008779 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008144 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007084 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007630 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011642 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012482 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020231 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017890 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021556 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016762 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020505 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008142 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009282 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010984 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013159 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012377 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014791 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006277 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006941 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006519 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011642 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020231 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021556 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020505 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006972 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013273 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013777 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014905 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010661 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010700 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017867 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019789 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009370 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010148 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009935 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011036 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007007 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008487 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007293 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008789 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007355 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008315 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006972 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013273 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013777 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014905 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010661 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010700 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006178 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007292 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008541 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009282 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013159 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014791 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013145 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022853 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024689 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024072 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009222 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010346 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006268 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006277 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006941 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017890 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007840 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008142 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010984 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007401 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016762 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008753 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012377 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197640
Printed all double excitations greater than 0.006126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5351 %
Double Excitation Contribution (+/-): 0.6066 % / 1.8584 %
||T1||/||T2|| : 6.2904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.587345 |
| 2 3 | 2 1 | 41 | | 0.341333 |
| 3 2 | 1 1 | 25 | | 0.587345 |
| 3 2 | 2 1 | 26 | | -0.341333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007066 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007066 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007642 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007642 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007642 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007642 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006701 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006356 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007497 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008763 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014326 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024043 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.025649 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024953 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011212 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017014 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.019349 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008842 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009956 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011257 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007944 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011118 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008966 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012612 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007593 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008422 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006796 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.007688 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.007297 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.007860 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018383 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.020363 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009627 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010415 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.010183 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.011317 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | -0.007208 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | 0.008728 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007493 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009024 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007533 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.008514 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011212 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017014 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.019349 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.013332 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011257 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011118 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012612 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008422 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.007688 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007297 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007860 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012062 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013332 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020904 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018871 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022232 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.017655 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021081 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008624 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009528 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011536 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013458 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012923 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015122 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006679 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006701 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012062 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.020904 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022232 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021081 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.008485 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013908 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013809 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014802 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010419 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.010362 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018383 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.020363 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009627 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010415 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010183 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011317 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007208 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008728 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007493 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009024 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007533 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008514 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.008485 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013908 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013809 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014802 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010419 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010362 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006356 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007497 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.008763 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.009528 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013458 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.015122 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.014326 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024043 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.025649 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.024953 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008842 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009956 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006679 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.018871 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.007944 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008624 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011536 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007593 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017655 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008966 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.012923 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.006796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.006280
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364785 9.926297
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.832311474638317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6575 %
Double Excitation Contribution (+/-): 0.5720 % / 1.7705 %
||T1||/||T2|| : 6.4567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.572843 |
| 2 3 | 2 1 | 41 | | -0.355312 |
| 3 2 | 1 1 | 25 | | 0.572843 |
| 3 2 | 2 1 | 26 | | -0.355312 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006865 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006865 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007419 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007530 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007530 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007419 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006514 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006174 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007288 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008537 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013126 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022831 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024669 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.024057 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010872 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016508 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.018802 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009215 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010338 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.006264 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011441 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007833 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011479 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008745 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012922 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007398 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008777 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.006807 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008141 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.007075 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.007619 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.017848 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.019767 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009360 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010137 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.009929 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011029 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007004 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008485 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007289 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008786 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007352 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008311 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010872 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016508 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.018802 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012467 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011441 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.011479 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012922 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008777 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008141 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.007075 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007619 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011627 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012467 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020208 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017871 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021534 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.016749 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.020491 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008138 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009278 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010981 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013156 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012372 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.014787 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006273 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006937 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006514 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011627 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020208 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021534 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.020491 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006964 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013263 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013770 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014898 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010659 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010698 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017848 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019767 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009360 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010137 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009929 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011029 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007004 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008485 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007289 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008786 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007352 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008311 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.006964 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013263 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013770 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014898 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010659 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010698 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006174 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007288 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008537 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009278 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.013156 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014787 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013126 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022831 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024669 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.024057 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009215 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010338 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.006264 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006273 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006937 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017871 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007833 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008138 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010981 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007398 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.016749 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008745 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012372 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.006807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.006122
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8786287891
Total MP2 energy: -107.1875813569
Total CC2 energy: -107.1910469318
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2395952 | 6.51972 | 52585.064 | 92.72 |
| ^1A1 | 2 | 0.3214968 | 8.74837 | 70560.394 | 92.71 |
| ^1A1 | 3 | 0.3409432 | 9.27754 | 74828.386 | 93.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2387906 | 6.49782 | 52408.480 | 97.11 |
| ^3A1 | 2 | 0.3188837 | 8.67727 | 69986.885 | 97.13 |
| ^3A1 | 3 | 0.3343958 | 9.09937 | 73391.386 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2713266 | 7.38317 | 59549.307 | 93.02 |
| ^1B1 | 2 | 0.3108755 | 8.45935 | 68229.285 | 92.70 |
| ^1B1 | 3 | 0.3529518 | 9.60431 | 77463.974 | 93.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2701808 | 7.35199 | 59297.827 | 97.55 |
| ^3B1 | 2 | 0.3097461 | 8.42862 | 67981.413 | 97.15 |
| ^3B1 | 3 | 0.3508157 | 9.54618 | 76995.151 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2713266 | 7.38317 | 59549.307 | 93.02 |
| ^1B2 | 2 | 0.3108755 | 8.45935 | 68229.285 | 92.70 |
| ^1B2 | 3 | 0.3529518 | 9.60431 | 77463.974 | 93.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2701808 | 7.35199 | 59297.827 | 97.55 |
| ^3B2 | 2 | 0.3097461 | 8.42862 | 67981.413 | 97.15 |
| ^3B2 | 3 | 0.3508157 | 9.54618 | 76995.151 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3409431 | 9.27753 | 74828.353 | 93.07 |
| ^1A2 | 2 | 0.3421833 | 9.31128 | 75100.556 | 93.28 |
| ^1A2 | 3 | 0.4196165 | 11.41835 | 92095.170 | 92.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3388654 | 9.22100 | 74372.358 | 97.62 |
| ^3A2 | 2 | 0.3418673 | 9.30268 | 75031.200 | 97.50 |
| ^3A2 | 3 | 0.4177049 | 11.36633 | 91675.626 | 97.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9514517466
2 ^1A1 -106.8695501190
3 ^1A1 -106.8501037147
1 ^3A1 -106.9522563247
2 ^3A1 -106.8721632172
3 ^3A1 -106.8566511677
1 ^1B1 -106.9197203233
2 ^1B1 -106.8801714313
3 ^1B1 -106.8380950946
1 ^3B1 -106.9208661490
2 ^3B1 -106.8813008213
3 ^3B1 -106.8402312067
1 ^1B2 -106.9197203233
2 ^1B2 -106.8801714313
3 ^1B2 -106.8380950946
1 ^3B2 -106.9208661490
2 ^3B2 -106.8813008213
3 ^3B2 -106.8402312067
1 ^1A2 -106.8501038638
2 ^1A2 -106.8488636192
3 ^1A2 -106.7714304562
1 ^3A2 -106.8521815303
2 ^3A2 -106.8491796251
3 ^3A2 -106.7733420395
Total SCF energy: -106.8786287891
Total RSTAR energy: -107.1910469318
Total CCSD energy: -107.1888434963
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2774379 | 7.54947 | 60890.575 | 95.48 |
| ^1A1 | 2 | 0.3609492 | 9.82193 | 79219.195 | 95.59 |
| ^1A1 | 3 | 0.3675836 | 10.00246 | 80675.280 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2753251 | 7.49198 | 60426.870 | 98.38 |
| ^3A1 | 2 | 0.3549137 | 9.65769 | 77894.542 | 98.59 |
| ^3A1 | 3 | 0.3583715 | 9.75179 | 78653.462 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2993469 | 8.14564 | 65699.043 | 95.37 |
| ^1B1 | 2 | 0.3478713 | 9.46606 | 76348.921 | 95.56 |
| ^1B1 | 3 | 0.3820388 | 10.39580 | 83847.824 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2958166 | 8.04958 | 64924.236 | 98.51 |
| ^3B1 | 2 | 0.3456030 | 9.40434 | 75851.083 | 98.46 |
| ^3B1 | 3 | 0.3789298 | 10.31120 | 83165.472 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2993469 | 8.14564 | 65699.043 | 95.37 |
| ^1B2 | 2 | 0.3478713 | 9.46606 | 76348.921 | 95.56 |
| ^1B2 | 3 | 0.3820388 | 10.39580 | 83847.824 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2958166 | 8.04958 | 64924.236 | 98.51 |
| ^3B2 | 2 | 0.3456030 | 9.40434 | 75851.083 | 98.46 |
| ^3B2 | 3 | 0.3789298 | 10.31120 | 83165.472 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3675832 | 10.00245 | 80675.184 | 95.42 |
| ^1A2 | 2 | 0.3689756 | 10.04034 | 80980.782 | 95.64 |
| ^1A2 | 3 | 0.4495631 | 12.23323 | 98667.688 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3636785 | 9.89620 | 79818.202 | 98.62 |
| ^3A2 | 2 | 0.3684312 | 10.02552 | 80861.305 | 98.54 |
| ^3A2 | 3 | 0.4472003 | 12.16894 | 98149.129 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9114056195
2 ^1A1 -106.8278942801
3 ^1A1 -106.8212598703
1 ^3A1 -106.9135184158
2 ^3A1 -106.8339298460
3 ^3A1 -106.8304719510
1 ^1B1 -106.8894966300
2 ^1B1 -106.8409722129
3 ^1B1 -106.8068046953
1 ^3B1 -106.8930269101
2 ^3B1 -106.8432405281
3 ^3B1 -106.8099137200
1 ^1B2 -106.8894966300
2 ^1B2 -106.8409722129
3 ^1B2 -106.8068046953
1 ^3B2 -106.8930269101
2 ^3B2 -106.8432405281
3 ^3B2 -106.8099137200
1 ^1A2 -106.8212603080
2 ^1A2 -106.8198678991
3 ^1A2 -106.7392804255
1 ^3A2 -106.8251650075
2 ^3A2 -106.8204122779
3 ^3A2 -106.7416431573
Total SCF energy: -106.8786287891
Total RSTAR energy: -107.1888434963
Total CC3 energy: -107.1970961894
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2744561 | 7.46833 | 60236.148 | 91.92 |
| ^1A1 | 2 | 0.3591228 | 9.77223 | 78818.334 | 92.14 |
| ^1A1 | 3 | 0.3679868 | 10.01343 | 80763.777 | 92.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2728381 | 7.42430 | 59881.037 | 96.85 |
| ^3A1 | 2 | 0.3549302 | 9.65814 | 77898.184 | 97.14 |
| ^3A1 | 3 | 0.3592882 | 9.77673 | 78854.647 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2986403 | 8.12642 | 65543.963 | 92.37 |
| ^1B1 | 2 | 0.3461732 | 9.41985 | 75976.237 | 92.20 |
| ^1B1 | 3 | 0.3824564 | 10.40717 | 83939.486 | 92.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2961221 | 8.05789 | 64991.293 | 97.40 |
| ^3B1 | 2 | 0.3443625 | 9.37058 | 75578.832 | 97.12 |
| ^3B1 | 3 | 0.3797374 | 10.33318 | 83342.715 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2986403 | 8.12642 | 65543.963 | 92.37 |
| ^1B2 | 2 | 0.3461732 | 9.41985 | 75976.237 | 92.20 |
| ^1B2 | 3 | 0.3824564 | 10.40717 | 83939.486 | 92.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2961221 | 8.05789 | 64991.293 | 97.40 |
| ^3B2 | 2 | 0.3443625 | 9.37058 | 75578.832 | 97.12 |
| ^3B2 | 3 | 0.3797374 | 10.33318 | 83342.715 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3679872 | 10.01344 | 80763.847 | 92.68 |
| ^1A2 | 2 | 0.3694399 | 10.05297 | 81082.688 | 92.88 |
| ^1A2 | 3 | 0.4496631 | 12.23596 | 98689.640 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3647847 | 9.92630 | 80060.990 | 97.66 |
| ^3A2 | 2 | 0.3690531 | 10.04245 | 80997.802 | 97.54 |
| ^3A2 | 3 | 0.4476591 | 12.18142 | 98249.809 | 97.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9226401033
2 ^1A1 -106.8379734342
3 ^1A1 -106.8291093410
1 ^3A1 -106.9242581073
2 ^3A1 -106.8421659421
3 ^3A1 -106.8378079772
1 ^1B1 -106.8984559192
2 ^1B1 -106.8509229781
3 ^1B1 -106.8146397461
1 ^3B1 -106.9009740669
2 ^3B1 -106.8527336887
3 ^3B1 -106.8173588347
1 ^1B2 -106.8984559192
2 ^1B2 -106.8509229781
3 ^1B2 -106.8146397461
1 ^3B2 -106.9009740669
2 ^3B2 -106.8527336887
3 ^3B2 -106.8173588347
1 ^1A2 -106.8291090230
2 ^1A2 -106.8276562760
3 ^1A2 -106.7474330978
1 ^3A2 -106.8323114746
2 ^3A2 -106.8280430464
3 ^3A2 -106.7494371181
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14643.059 1473.389
Date and time (Linux) : Wed Oct 9 17:12:38 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 4 minutes 5 seconds
Total wall time used in DALTON: 24 minutes 34 seconds
Date and time (Linux) : Wed Oct 9 17:12:38 2019
Host name : nazare065.cluster
Reference in New Issue Copy Permalink