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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 Jan 22 21:03:35 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
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 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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-pVQZ"
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 0.53939379 Isotope 1
3 : 0.00000000 0.00000000 -1.46060621 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-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
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 -1.4606062148
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.739252 0.000000 1.000000 0.000000
IC 5.739252 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 88056.60 MHz ( 2.937252 cm-1)
@ Nuclear repulsion energy : 13.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
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 0.47272542 1.20154810 4.00793303
Time used in DERHAM is 0.18 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 6.52 seconds
Total CPU time used in HERMIT: 7.01 seconds
Total wall time used in HERMIT: 1.77 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
-26.383511 -2.663393 -1.507691 -0.649752 -0.179955
-0.104897
Huckel EWMO eigenvalues for symmetry : 2
-0.741671 -0.118329
Huckel EWMO eigenvalues for symmetry : 3
-0.741671 -0.118329
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:03:37 2020
Host name : nazare095.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 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.27 seconds
WALL time used in FORMSUP is 0.68 seconds
@ 1 -106.601187266 2.22D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.962371
@ MULPOP Li 0.88; F -0.88;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.756299506 7.24D-01 -1.55D-01 4 1 1 0
Virial theorem: -V/T = 1.995872
@ MULPOP Li 0.59; F -0.59;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.778202718 2.28D-01 -2.19D-02 4 1 1 0
Virial theorem: -V/T = 1.983854
@ MULPOP Li 0.60; F -0.60;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.781977568 5.09D-02 -3.77D-03 4 1 1 0
Virial theorem: -V/T = 1.987145
@ MULPOP Li 0.57; F -0.57;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.782514315 1.31D-02 -5.37D-04 4 1 1 0
Virial theorem: -V/T = 1.986980
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 6 -106.782558704 2.77D-03 -4.44D-05 4 1 1 0
Virial theorem: -V/T = 1.987002
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 7 -106.782560500 5.09D-04 -1.80D-06 4 1 1 0
Virial theorem: -V/T = 1.987013
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 8 -106.782560536 7.72D-05 -3.65D-08 4 1 1 0
Virial theorem: -V/T = 1.987013
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 9 -106.782560537 1.51D-05 -9.93D-10 4 1 1 0
Virial theorem: -V/T = 1.987012
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 10 -106.782560537 2.94D-06 -3.33D-11 4 1 1 0
Virial theorem: -V/T = 1.987013
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 11 -106.782560537 5.05D-07 -9.52D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.782560537298 5.05D-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 -26.12724066 -2.42099904 -1.40717604 -0.52489235 0.00557875
0.04591480 0.06584932 0.13752495 0.17392079 0.19073659
0.21334091 0.34917672 0.43893965 0.44488484 0.47233181
0.50836905 0.58642753 0.74165068 0.88104332 0.98677061
1.01092828 1.02484777 1.21032100 1.26628055
2 B1 -0.55487769 0.03543335 0.12370250 0.19531910 0.32995463
0.46311157 0.50040892 0.57103812 0.70355154 0.96379831
1.13997727 1.26306056 1.37393222 1.37642892 1.45862626
1.60899782 1.98705424 2.61980603 3.28731829 4.29103232
4.80776264
3 B2 -0.55487769 0.03543335 0.12370250 0.19531910 0.32995463
0.46311157 0.50040892 0.57103812 0.70355154 0.96379831
1.13997727 1.26306056 1.37393222 1.37642892 1.45862626
1.60899782 1.98705424 2.61980603 3.28731829 4.29103232
4.80776264
4 A2 0.17392079 0.47233181 0.50836905 1.01092828 1.21032100
1.26628055 1.33316218 2.00041988 2.45134543 4.85901579
5.99735409 12.04444996 12.06696206 15.23934912 15.55712139
31.91852854
E(LUMO) : 0.00557875 au (symmetry 1)
- E(HOMO) : -0.52489235 au (symmetry 1)
------------------------------------------
gap : 0.53047110 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.061 1.126
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.782560537298
@ Nuclear repulsion: 13.500000000000
@ Electronic energy: -120.282560537298
@ Final gradient norm: 0.000000505210
Date and time (Linux) : Wed Jan 22 21:03:38 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 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 0.9724 0.1762 -0.0481 -0.0069 0.0314 0.0458
2 Li :s 0.0003 0.0386 -0.1696 0.2852 -0.1006 0.0655 -0.0593
3 Li :s 0.0009 0.0026 -0.0581 -0.0721 -12.3409 12.6674 37.2459
4 Li :s 0.0016 -0.0801 0.0130 0.0344 21.4091 -27.3008 -63.6238
5 Li :s -0.0001 0.0031 -0.0007 -0.0015 -3.0286 3.0037 6.1381
6 Li :pz 0.0001 0.0067 -0.0883 0.1820 0.0183 0.0087 0.0248
7 Li :pz 0.0013 -0.1432 0.1444 -0.1256 -0.3181 -2.8703 1.4826
8 Li :pz 0.0000 -0.0043 0.0025 -0.0295 -0.0953 -1.1432 1.1179
9 Li :pz -0.0000 0.0008 -0.0004 0.0035 0.5046 1.3909 -0.7230
10 Li :dxx -0.0000 0.0004 0.0045 -0.0144 0.0370 0.0352 -0.0878
11 Li :dyy -0.0000 0.0004 0.0045 -0.0144 0.0370 0.0352 -0.0878
12 Li :dzz 0.0001 -0.0080 -0.0072 0.0087 -0.0477 -0.4554 0.1605
13 Li :dxx -0.0003 0.0044 0.0045 0.0165 -0.1148 0.4355 0.1561
14 Li :dyy -0.0003 0.0044 0.0045 0.0165 -0.1148 0.4355 0.1561
15 Li :dzz -0.0002 0.0078 0.0075 0.0381 0.0608 1.1793 -0.1742
16 Li :dxx -0.0002 0.0111 -0.0005 -0.0039 -2.3142 3.1261 6.9423
17 Li :dyy -0.0002 0.0111 -0.0005 -0.0039 -2.3142 3.1261 6.9423
18 Li :dzz -0.0003 0.0117 -0.0033 -0.0218 -2.3599 2.9578 6.9425
19 Li :fxxz -0.0000 0.0107 -0.0121 0.0080 0.0207 0.1532 -0.0722
20 Li :fyyz -0.0000 0.0107 -0.0121 0.0080 0.0207 0.1532 -0.0722
21 Li :fzzz -0.0000 0.0076 -0.0150 0.0144 -0.0008 0.0260 0.0040
22 Li :fxxz -0.0001 0.0106 -0.0115 0.0123 0.0436 0.3093 -0.1732
23 Li :fyyz -0.0001 0.0106 -0.0115 0.0123 0.0436 0.3093 -0.1732
24 Li :fzzz -0.0001 0.0113 -0.0121 0.0098 0.0489 0.3263 -0.1874
25 Li :g500 0.0000 0.0002 0.0002 -0.0014 0.0072 0.0027 -0.0128
26 Li :g500 0.0000 0.0004 0.0003 -0.0029 0.0144 0.0055 -0.0256
27 Li :g500 0.0000 -0.0002 -0.0000 -0.0051 -0.0027 -0.0781 0.0143
28 Li :g500 0.0000 0.0002 0.0002 -0.0014 0.0072 0.0027 -0.0128
29 Li :g500 0.0000 -0.0002 -0.0000 -0.0051 -0.0027 -0.0781 0.0143
30 Li :g500 0.0000 -0.0008 -0.0007 -0.0033 -0.0128 -0.0964 0.0374
31 F :s 1.0018 -0.0033 0.0081 0.0017 -0.0006 0.0007 0.0009
32 F :s 0.0081 0.1669 -0.9362 0.0004 0.0208 -0.0297 0.0331
33 F :s 0.0003 -0.0062 0.0066 -0.0294 0.0076 -0.0064 -0.0071
34 F :s -0.0026 -0.0012 -0.0052 0.0072 0.0098 -0.0221 0.0048
35 F :s -0.0050 0.0437 -0.0094 0.0292 0.2571 2.2937 -1.1910
36 F :pz -0.0001 -0.0985 0.0243 -0.9833 0.0218 -0.0430 0.0274
37 F :pz -0.0003 -0.0027 0.0014 -0.0219 0.0056 0.0922 -0.0312
38 F :pz 0.0000 0.0116 0.0025 0.1142 -0.0286 -0.3964 0.1380
39 F :pz 0.0003 0.0034 0.0036 -0.0578 -0.0601 -0.5280 0.3102
46 F :dxx 0.0003 -0.0038 0.0005 -0.0205 0.0061 -0.0139 -0.0053
47 F :dyy 0.0003 -0.0038 0.0005 -0.0205 0.0061 -0.0139 -0.0053
48 F :dzz 0.0002 0.0029 -0.0071 -0.0114 0.0083 0.0166 -0.0103
52 F :fxxz 0.0000 -0.0006 0.0010 -0.0118 0.0024 0.0323 -0.0104
53 F :fyyz 0.0000 -0.0006 0.0010 -0.0118 0.0024 0.0323 -0.0104
54 F :fzzz 0.0000 -0.0026 0.0024 -0.0151 0.0019 0.0317 -0.0101
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0381 0.0000 0.0598 0.0128 -0.0754 -0.0874 -0.2285
2 Li :s 0.0686 0.0000 0.2481 -0.1046 -0.0236 -0.3677 -0.3586
3 Li :s 23.1659 -0.0000 59.5982 -21.3029 -35.6350 64.2320 9.3311
4 Li :s -51.4253 0.0000 -99.3674 26.9508 87.2222 -93.9236 6.9056
5 Li :s 3.6332 -0.0000 6.3819 -1.6759 -4.2182 4.5332 -0.1851
6 Li :pz -0.0013 -0.0000 -0.0498 0.0271 -0.0498 0.0541 0.0139
7 Li :pz -6.4650 0.0000 1.3751 -5.8850 14.9885 10.7122 12.7836
8 Li :pz -2.4721 -0.0000 0.4590 -2.7372 2.7630 1.8649 0.7624
9 Li :pz 1.0604 0.0000 -0.1606 0.8959 -0.7024 -0.4605 -0.1461
10 Li :dxx -0.0704 0.4191 0.0701 0.3538 -0.0502 0.3166 -0.0715
11 Li :dyy -0.0704 -0.4191 0.0701 0.3538 -0.0502 0.3166 -0.0715
12 Li :dzz -0.6012 -0.0000 -0.1059 -1.3527 1.3904 1.3413 2.0191
13 Li :dxx 1.6678 -1.8810 -0.4880 -0.3286 -2.8350 -3.2764 -1.1407
14 Li :dyy 1.6678 1.8810 -0.4880 -0.3286 -2.8350 -3.2764 -1.1407
15 Li :dzz 0.9386 0.0000 0.9897 3.8083 -1.9833 -2.7075 -5.8140
16 Li :dxx 5.7485 0.9197 11.7961 -2.6612 -10.8536 11.8169 -1.3666
17 Li :dyy 5.7485 -0.9197 11.7961 -2.6612 -10.8536 11.8169 -1.3666
18 Li :dzz 6.5306 -0.0000 11.0166 -3.9196 -11.4950 11.3604 -0.5888
19 Li :fxxz 0.3191 0.0128 -0.0400 0.4017 -0.6919 -0.4462 -0.1267
20 Li :fyyz 0.3191 -0.0128 -0.0400 0.4017 -0.6919 -0.4462 -0.1267
21 Li :fzzz 0.0721 -0.0000 0.0040 0.0276 -0.1398 -0.0261 0.0437
22 Li :fxxz 0.7089 -0.0340 -0.2125 0.6669 -1.6761 -1.2083 -1.6976
23 Li :fyyz 0.7089 0.0340 -0.2125 0.6669 -1.6761 -1.2083 -1.6976
24 Li :fzzz 0.6993 0.0000 -0.1587 0.8671 -1.5979 -1.1813 -0.6824
25 Li :g500 -0.0478 0.1429 0.0424 0.0791 0.0402 0.1480 -0.0543
26 Li :g500 -0.0957 0.0000 0.0849 0.1582 0.0804 0.2960 -0.1087
27 Li :g500 -0.1038 0.1438 -0.0026 -0.1972 0.1837 0.3745 0.4907
28 Li :g500 -0.0478 -0.1429 0.0424 0.0791 0.0402 0.1480 -0.0543
29 Li :g500 -0.1038 -0.1438 -0.0026 -0.1972 0.1837 0.3745 0.4907
30 Li :g500 -0.0857 -0.0000 -0.0370 -0.3193 0.2124 0.2835 0.6175
31 F :s 0.0087 -0.0000 -0.0045 -0.0109 -0.0191 -0.0070 -0.0404
32 F :s 0.1079 -0.0000 -0.0259 0.0436 0.0730 0.0573 -0.1585
33 F :s -0.0968 -0.0000 0.0648 0.1533 0.2461 0.1056 0.5810
34 F :s -0.1661 0.0000 0.1629 0.3399 0.5981 0.3970 2.0834
35 F :s 5.8589 0.0000 -1.9717 3.4975 -14.0590 -9.6758 -18.1772
36 F :pz -0.0218 0.0000 0.0528 0.0953 0.0614 -0.0313 -0.0510
37 F :pz 0.2181 -0.0000 -0.0048 0.2151 -0.4430 -0.2118 0.0542
38 F :pz -0.9165 0.0000 0.0186 -0.9537 1.8653 0.9142 -0.1491
39 F :pz -1.1846 -0.0000 0.3539 -1.0700 2.8878 2.1674 2.5558
40 F :dxx -0.0025 0.0003 0.0019 0.0043 0.0066 0.0022 0.0150
41 F :dyy -0.0025 -0.0003 0.0019 0.0043 0.0066 0.0022 0.0150
42 F :dzz -0.0036 -0.0000 0.0011 0.0045 0.0097 0.0046 0.0152
43 F :dxx -0.0086 0.0002 0.0052 0.0111 0.0211 0.0080 0.0427
44 F :dyy -0.0086 -0.0002 0.0052 0.0111 0.0211 0.0080 0.0427
45 F :dzz -0.0041 0.0000 0.0043 0.0114 0.0114 0.0075 0.0461
46 F :dxx -0.1193 -0.0004 0.0777 0.1571 0.3126 0.1539 0.7643
47 F :dyy -0.1193 0.0004 0.0777 0.1571 0.3126 0.1539 0.7643
48 F :dzz -0.0364 -0.0000 0.0670 0.2118 0.1489 0.0856 0.7606
52 F :fxxz 0.0746 -0.0002 -0.0004 0.0777 -0.1517 -0.0693 0.0124
53 F :fyyz 0.0746 0.0002 -0.0004 0.0777 -0.1517 -0.0693 0.0124
54 F :fzzz 0.0732 -0.0000 0.0010 0.0751 -0.1499 -0.0692 0.0156
56 F :g500 -0.0013 -0.0000 0.0014 0.0028 0.0035 0.0016 0.0116
57 F :g500 -0.0024 0.0001 0.0013 0.0034 0.0058 0.0020 0.0106
59 F :g500 -0.0024 -0.0001 0.0013 0.0034 0.0058 0.0020 0.0106
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0869 -0.0006 0.0365 -0.0072 -0.0691 -0.0013 -0.0000
2 Li :px 0.0267 -0.1435 -0.3349 -0.3816 -1.3426 0.6333 0.0000
3 Li :px -0.0175 0.6891 2.2736 1.2100 2.4881 0.0945 0.0000
4 Li :px 0.0026 -1.3715 -1.2276 -0.4832 -0.8106 -0.0339 -0.0000
5 Li :dxz -0.0318 0.0868 -0.2116 0.8943 -0.4749 0.8129 -0.0000
6 Li :dxz 0.0159 -0.3281 1.0591 -3.9885 2.6028 -3.4878 0.0000
7 Li :dxz -0.0185 0.1647 -0.6268 1.7735 -0.6755 0.8760 0.0000
8 Li :fxxx -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 0.0843
9 Li :fxyy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 -0.2529
10 Li :fxzz -0.0144 0.0190 0.0464 0.0609 0.1042 -0.1828 0.0000
11 Li :fxxx -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 -0.2645
12 Li :fxyy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 0.7935
13 Li :fxzz -0.0040 -0.0323 -0.0788 -0.1699 -0.1809 0.9566 -0.0000
14 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 0.0060
15 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 -0.0180
16 Li :g500 -0.0029 0.0280 -0.0739 0.2982 -0.1729 0.3612 0.0000
17 F :px -0.9047 0.0513 -0.1136 -0.1308 0.1965 0.0405 -0.0000
18 F :px 0.0023 0.0162 0.0216 0.0847 0.0413 -0.2967 -0.0000
19 F :px 0.0207 -0.0729 -0.0936 -0.3683 -0.1826 1.2519 0.0000
20 F :px -0.0293 0.0052 -0.0859 0.1563 -0.0862 -1.5785 -0.0000
23 F :dxz 0.0197 0.0031 0.0140 0.0154 0.0315 -0.0642 0.0000
27 F :fxxx -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 -0.0016
28 F :fxyy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 0.0047
29 F :fxzz -0.0083 0.0082 0.0087 0.0366 0.0210 -0.1131 0.0000
Orbital 8 9 10 11
1 Li :px 0.0780 0.3149 0.0150 -0.0957
2 Li :px -1.6320 1.8432 -6.1895 4.4595
3 Li :px 1.2195 1.9455 0.1700 -0.1786
4 Li :px -0.3323 -0.5207 -0.0460 0.0462
5 Li :dxz 1.8630 -0.7301 -2.1182 -1.6244
6 Li :dxz -8.7692 4.4163 3.2767 10.0921
7 Li :dxz 1.4478 -0.5619 -0.7240 -0.9915
8 Li :fxxx 0.0131 0.1289 0.1681 -0.3156
9 Li :fxyy 0.0131 0.1289 0.1681 -0.3156
10 Li :fxzz 0.2109 0.2463 -0.3716 0.7405
11 Li :fxxx 0.0027 -0.6131 0.4854 -0.2243
12 Li :fxyy 0.0027 -0.6131 0.4854 -0.2243
13 Li :fxzz -0.7849 -0.1694 -0.5468 -0.0672
14 Li :g500 0.6054 -0.3075 -0.5921 -0.7818
15 Li :g500 0.6054 -0.3075 -0.5921 -0.7818
16 Li :g500 0.5938 -0.2415 -0.7505 -0.7372
17 F :px 0.2689 -0.2242 -0.1139 0.3415
18 F :px 0.3857 -0.0465 0.4896 -0.2724
19 F :px -1.6532 0.1967 -2.1801 1.3312
20 F :px 1.8604 -1.8715 6.9182 -4.4556
22 F :dxz -0.0026 -0.0007 -0.0046 0.0347
23 F :dxz 0.0039 0.0622 -0.1838 0.3780
27 F :fxxx 0.1648 -0.0241 0.2208 -0.1407
28 F :fxyy 0.1648 -0.0241 0.2208 -0.1407
29 F :fxzz 0.1671 -0.0178 0.2186 -0.1569
30 F :g500 -0.0007 -0.0030 0.0074 -0.0102
31 F :g500 -0.0007 -0.0030 0.0074 -0.0102
32 F :g500 -0.0007 -0.0034 0.0072 -0.0106
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0869 -0.0006 0.0365 -0.0072 -0.0691 -0.0013 -0.0000
2 Li :py 0.0267 -0.1435 -0.3349 -0.3816 -1.3426 0.6333 0.0000
3 Li :py -0.0175 0.6891 2.2736 1.2100 2.4881 0.0945 0.0000
4 Li :py 0.0026 -1.3715 -1.2276 -0.4832 -0.8106 -0.0339 -0.0000
5 Li :dyz -0.0318 0.0868 -0.2116 0.8943 -0.4749 0.8129 -0.0000
6 Li :dyz 0.0159 -0.3281 1.0591 -3.9885 2.6028 -3.4878 0.0000
7 Li :dyz -0.0185 0.1647 -0.6268 1.7735 -0.6755 0.8760 -0.0000
8 Li :fxxy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 -0.2529
9 Li :fyyy -0.0049 0.0086 0.0253 0.0049 0.0686 0.0978 0.0843
10 Li :fyzz -0.0144 0.0190 0.0464 0.0609 0.1042 -0.1828 0.0000
11 Li :fxxy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 0.7935
12 Li :fyyy -0.0057 -0.0300 -0.0885 -0.0303 -0.2451 -0.2674 -0.2645
13 Li :fyzz -0.0040 -0.0323 -0.0788 -0.1699 -0.1809 0.9566 -0.0000
14 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 -0.0180
15 Li :g500 -0.0011 0.0250 -0.0814 0.2956 -0.1903 0.3288 0.0060
16 Li :g500 -0.0029 0.0280 -0.0739 0.2982 -0.1729 0.3612 -0.0000
17 F :py -0.9047 0.0513 -0.1136 -0.1308 0.1965 0.0405 -0.0000
18 F :py 0.0023 0.0162 0.0216 0.0847 0.0413 -0.2967 0.0000
19 F :py 0.0207 -0.0729 -0.0936 -0.3683 -0.1826 1.2519 0.0000
20 F :py -0.0293 0.0052 -0.0859 0.1563 -0.0862 -1.5785 -0.0000
23 F :dyz 0.0197 0.0031 0.0140 0.0154 0.0315 -0.0642 0.0000
27 F :fxxy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 0.0047
28 F :fyyy -0.0028 0.0073 0.0086 0.0367 0.0177 -0.1201 -0.0016
29 F :fyzz -0.0083 0.0082 0.0087 0.0366 0.0210 -0.1131 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0780 0.3149 0.0150 -0.0957
2 Li :py -1.6320 1.8432 -6.1895 4.4595
3 Li :py 1.2195 1.9455 0.1700 -0.1786
4 Li :py -0.3323 -0.5207 -0.0460 0.0462
5 Li :dyz 1.8630 -0.7301 -2.1182 -1.6244
6 Li :dyz -8.7692 4.4163 3.2767 10.0921
7 Li :dyz 1.4478 -0.5619 -0.7240 -0.9915
8 Li :fxxy 0.0131 0.1289 0.1681 -0.3156
9 Li :fyyy 0.0131 0.1289 0.1681 -0.3156
10 Li :fyzz 0.2109 0.2463 -0.3716 0.7405
11 Li :fxxy 0.0027 -0.6131 0.4854 -0.2243
12 Li :fyyy 0.0027 -0.6131 0.4854 -0.2243
13 Li :fyzz -0.7849 -0.1694 -0.5468 -0.0672
14 Li :g500 0.6054 -0.3075 -0.5921 -0.7818
15 Li :g500 0.6054 -0.3075 -0.5921 -0.7818
16 Li :g500 0.5938 -0.2415 -0.7505 -0.7372
17 F :py 0.2689 -0.2242 -0.1139 0.3415
18 F :py 0.3857 -0.0465 0.4896 -0.2724
19 F :py -1.6532 0.1967 -2.1801 1.3312
20 F :py 1.8604 -1.8715 6.9182 -4.4556
22 F :dyz -0.0026 -0.0007 -0.0046 0.0347
23 F :dyz 0.0039 0.0622 -0.1838 0.3780
27 F :fxxy 0.1648 -0.0241 0.2208 -0.1407
28 F :fyyy 0.1648 -0.0241 0.2208 -0.1407
29 F :fyzz 0.1671 -0.0178 0.2186 -0.1569
30 F :g500 -0.0007 -0.0030 0.0074 -0.0102
31 F :g500 -0.0007 -0.0030 0.0074 -0.0102
32 F :g500 -0.0007 -0.0034 0.0072 -0.0106
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8381 1.6983 0.8480 -3.0718 -0.0677 -0.0000 0.0888
2 Li :dxy 3.7620 -7.8710 -3.8475 11.4840 0.7082 0.0000 -0.0922
3 Li :dxy -1.8394 1.6383 0.7529 -1.4303 -0.0851 -0.0000 0.0097
4 Li :fxyz -0.0256 -0.1979 0.4234 0.0487 0.4502 -0.0000 1.5951
5 Li :fxyz 0.0680 0.6106 -1.1603 -0.0119 -0.1916 0.0000 -1.0265
6 Li :g500 -0.2857 0.5984 0.2814 -1.0695 -0.1867 -0.2887 0.0237
7 Li :g500 -0.2857 0.5984 0.2814 -1.0695 -0.1867 0.2887 0.0237
8 Li :g500 -0.2876 0.5756 0.3335 -1.1114 0.6435 -0.0000 -0.1044
9 F :dxy -0.0005 -0.0016 0.0001 -0.0038 0.0146 -0.0000 0.0093
10 F :dxy -0.0004 0.0018 -0.0129 -0.0059 -0.0191 -0.0000 0.0033
11 F :dxy 0.0008 0.0200 -0.0879 -0.0114 -0.2843 0.0000 -0.0347
13 F :fxyz 0.0004 -0.0089 0.0161 0.0096 0.0311 -0.0000 0.0289
14 F :g500 -0.0002 -0.0008 0.0019 -0.0011 0.0105 0.0002 0.0035
15 F :g500 -0.0002 -0.0008 0.0019 -0.0011 0.0105 -0.0002 0.0035
16 F :g500 -0.0003 -0.0008 0.0015 -0.0018 0.0108 0.0000 0.0031
Orbital 8 9 10
1 Li :dxy 0.8689 -0.6500 0.1598
2 Li :dxy -9.8735 -0.2769 1.2939
3 Li :dxy 0.9513 0.0324 -0.1125
4 Li :fxyz 0.1468 -1.1469 0.3130
5 Li :fxyz -0.0520 0.3540 -0.2117
6 Li :g500 1.0845 0.0977 -0.1560
7 Li :g500 1.0845 0.0977 -0.1560
8 Li :g500 1.1396 -0.3894 -0.1608
9 F :dxy -0.0027 -0.0054 -0.0402
10 F :dxy -0.0221 0.1769 -0.0158
11 F :dxy -0.1591 1.7229 -0.0438
12 F :fxyz 0.0038 0.0017 -0.0915
13 F :fxyz -0.0054 0.0009 1.0721
14 F :g500 0.0027 -0.0345 -0.0264
15 F :g500 0.0027 -0.0345 -0.0264
16 F :g500 0.0030 -0.0328 -0.0301
Total CPU time used in SIRIUS : 3.20 seconds
Total wall time used in SIRIUS : 1.16 seconds
Date and time (Linux) : Wed Jan 22 21:03:38 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1272
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4210
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -107.0766217392142892
Iter. 1: Coupled cluster CC2 energy : -107.0765305665265146
Iter. 2: Coupled cluster CC2 energy : -107.0789576378075338
Iter. 3: Coupled cluster CC2 energy : -107.0796395482507535
Iter. 4: Coupled cluster CC2 energy : -107.0795317149527932
Iter. 5: Coupled cluster CC2 energy : -107.0795246645092789
Iter. 6: Coupled cluster CC2 energy : -107.0795483829187020
Iter. 7: Coupled cluster CC2 energy : -107.0795506807696427
Iter. 8: Coupled cluster CC2 energy : -107.0795483975409041
Iter. 9: Coupled cluster CC2 energy : -107.0795484459682996
Iter. 10: Coupled cluster CC2 energy : -107.0795484092231078
Iter. 11: Coupled cluster CC2 energy : -107.0795483910955852
Iter. 12: Coupled cluster CC2 energy : -107.0795484057392741
Iter. 13: Coupled cluster CC2 energy : -107.0795484091057830
CC2 energy converged to within 0.10D-07 is -107.079548409106
Final 2-norm of the CC vector function: 5.75545330D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7825605373
Total MP2 energy: -107.0766217392
Total CC2 energy: -107.0795484091
+--------------------------------------------+
! 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: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
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 0.2394950466 6.5169917294
2 0.3183888999 8.6638026825
3 0.3471378287 9.4461008307
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.840053362505031
@@ 1 2 -106.761159509237402
@@ 1 3 -106.732410580400227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9283 %
Double Excitation Contribution : 7.0717 %
||T1||/||T2|| : 3.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.755703 |
| 1 1 | 3 2 | 59 | | 0.509061 |
| 1 1 | 6 2 | 62 | | -0.199766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.055064 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.055626 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.054815 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.054815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.192799
Printed all double excitations greater than 0.053185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7241 %
Double Excitation Contribution : 7.2759 %
||T1||/||T2|| : 3.5699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.841620 |
| 1 1 | 4 2 | 60 | | -0.359623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.067395 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.065025 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.056316 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.059347 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.056316 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.059347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.192587
Printed all double excitations greater than 0.053948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2901 %
Double Excitation Contribution : 7.7099 %
||T1||/||T2|| : 3.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.580301 |
| 1 1 | 3 2 | 59 | | -0.696428 |
| 1 1 | 6 2 | 62 | | 0.255638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 4 2 1 | 59 4 | 1715 | 0.011502 |
| 1 1 1 1 | 3 7 2 1 | 59 7 | 1718 | 0.011443 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.016059 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.018667 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.018513 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.021658 |
| 1 1 1 1 | 3 15 2 1 | 59 15 | 1726 | 0.012019 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.014819 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.017177 |
| 1 1 1 1 | 3 25 2 1 | 59 25 | 1736 | -0.012132 |
| 1 1 1 1 | 3 31 2 1 | 59 31 | 1742 | -0.012608 |
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.018277 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.016238 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.021799 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.043753 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.013869 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.046953 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.034124 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.024045 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.013063 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.019078 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.018534 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.019248 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.054517 |
| 1 1 1 1 | 9 3 2 2 | 65 59 | 2139 | -0.011269 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.053580 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.038717 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.028874 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.014350 |
| 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | 0.012007 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | 0.013505 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.022088 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.014186 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.017695 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.012734 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.022273 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.038833 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.038087 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.043189 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.043317 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.025170 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.026455 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.018508 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.015713 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.011585 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | -0.011360 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.023411 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.042970 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.040694 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.050873 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.047563 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.031965 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.030825 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | 0.021529 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.018572 |
| 2 1 2 1 | 17 3 1 2 | 129 59 | 8315 | 0.013258 |
| 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | 0.013503 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.014576 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.012256 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.018413 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.014833 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.012620 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.022271 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.038832 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.038088 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.043189 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.043317 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.025170 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.026455 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.018508 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.015713 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.011585 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | -0.011360 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.023413 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.042972 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.040693 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.050873 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.047563 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.031965 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.030825 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | 0.021529 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.018572 |
| 3 1 3 1 | 17 3 1 2 | 160 59 | 12779 | 0.013258 |
| 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | 0.013503 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.014575 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.012257 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.018412 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.014833 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.012620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192135
Printed all double excitations greater than 0.011107
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
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 0.2385330291 6.4908139009
2 0.3160422737 8.5999477367
3 0.3466864808 9.4338190285
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.841015380031692
@@ 1 2 -106.763506135389434
@@ 1 3 -106.732861928340867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3161 %
Double Excitation Contribution (+/-): 0.9492 % / 1.7347 %
||T1||/||T2|| : 6.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.766724 |
| 1 1 | 3 2 | 59 | | 0.520665 |
| 1 1 | 6 2 | 62 | | -0.201399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007668 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.009375 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.006627 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | 0.006871 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009959 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.011688 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007746 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009247 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.006638 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.006815 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007238 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.009024 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024800 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.006968 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.027763 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020210 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.015645 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007718 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007698 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.011891 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.014686 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.017568 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012807 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010555 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007802 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010512 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.012378 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.019665 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.023153 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.018924 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.020849 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.024293 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.027887 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.022515 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.024757 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015979 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.017785 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.015341 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.016523 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.010637 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.011578 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008938 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010051 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.007146 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007078 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.007363 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.007728 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.011901 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.015021 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.011324 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.012686 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.015758 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018891 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.013860 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.015389 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011257 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.012659 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.010095 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010890 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.007010 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007632 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006729 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.007581 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010514 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.012376 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.019666 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.023152 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.018924 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.020849 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.024294 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.027886 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.022515 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.024757 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015979 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.017785 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.015341 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.016523 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.010637 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.011578 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008938 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010051 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.007146 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007078 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.007363 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.007727 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.011902 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.015020 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.011324 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.012686 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.015758 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018890 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.013860 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.015389 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011257 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.012659 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.010095 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010890 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.007010 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007632 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006729 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.007581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.006553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1975 %
Double Excitation Contribution (+/-): 1.0066 % / 1.7959 %
||T1||/||T2|| : 5.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.842276 |
| 1 1 | 4 2 | 60 | | -0.376587 |
| 1 1 | 7 2 | 63 | | -0.200184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.008314 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.010278 |
| 1 1 1 1 | 24 2 2 1 | 80 2 | (+) 3162 | 0.007399 |
| 1 1 1 1 | 25 2 2 1 | 81 2 | (+) 3242 | -0.006777 |
| 1 1 1 1 | 28 2 2 1 | 84 2 | (+) 3488 | 0.007365 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.010985 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.012847 |
| 1 1 1 1 | 2 15 2 1 | 58 15 | (-) 1668 | 0.007077 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.010417 |
| 1 1 1 1 | 2 25 2 1 | 58 25 | (-) 1678 | -0.007038 |
| 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | -0.007698 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.012770 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.011881 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.008483 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.029161 |
| 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | 0.008403 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.032258 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.024100 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.016711 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009158 |
| 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.007291 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.013616 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.010722 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.012950 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.009743 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.007233 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.012501 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013727 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022396 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024379 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.022600 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.025114 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.025541 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.028086 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.027014 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.029613 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.015203 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016959 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.007371 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.006995 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.017011 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.018340 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.011777 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.012837 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.009585 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.010930 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | -0.008471 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | -0.008281 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | -0.006975 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.007971 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.009096 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.010007 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.007583 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.009770 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.010965 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.011989 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.010487 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.012053 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.006828 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.007519 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.007115 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.007684 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.012501 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013727 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022396 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024379 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.022600 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.025114 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.025541 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.028085 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.027014 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.029613 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.015203 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016959 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.007371 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.006995 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.017011 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.018340 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.011777 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.012837 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.009585 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.010930 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | -0.008471 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | -0.008281 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | -0.006975 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.007971 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.009096 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.010007 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.007583 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.009770 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.010965 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.011989 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.010487 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.012053 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.006828 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.007519 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.007115 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.007684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.006696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8365 %
Double Excitation Contribution (+/-): 1.1391 % / 2.0244 %
||T1||/||T2|| : 5.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.596239 |
| 1 1 | 3 2 | 59 | | -0.708048 |
| 1 1 | 6 2 | 62 | | 0.265686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007633 |
| 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | -0.007220 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.008762 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008321 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.009395 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009536 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.010972 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007621 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.008719 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.008835 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.018849 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025975 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.024532 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.017688 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.012410 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.009798 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.008824 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.010815 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.024124 |
| 1 1 1 1 | 9 3 2 2 | 65 59 | (-) 2139 | -0.007313 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.026686 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.019457 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.014560 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | 0.007396 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | 0.011240 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.009063 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.008826 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010259 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.011029 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.018877 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019600 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.018324 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019513 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.021108 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.022043 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.020552 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.022275 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.011876 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.012916 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.012666 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013607 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008732 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009513 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.008080 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.011266 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.012276 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.019372 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.022157 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.018829 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.020705 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.022505 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.025986 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.022038 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.024139 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.014416 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.016261 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.014501 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.015641 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | 0.010039 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | 0.010933 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | 0.008370 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.009429 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | 0.007353 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007769 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.009475 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007710 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010254 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.011035 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.018876 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019601 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.018325 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019512 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.021108 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.022043 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.020552 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.022275 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.011876 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.012916 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.012665 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013607 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008732 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009513 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.008080 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.011271 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.012271 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.019374 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.022156 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.018828 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.020706 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.022505 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.025986 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.022038 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.024139 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.014416 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.016261 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.014501 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.015641 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | 0.010039 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | 0.010933 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | 0.008370 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.009429 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | 0.007354 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007770 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.009474 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.007114
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3011198763 8.1938886475
2 0.3113579940 8.4724820016
3 0.3784628488 10.2984979884
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.778428532795658
@@ 2 2 -106.768190415104371
@@ 2 3 -106.701085560286188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3224 %
Double Excitation Contribution : 6.6776 %
||T1||/||T2|| : 3.7384
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 | 63 | | 0.756139 |
| 1 2 | 3 1 | 65 | | 0.504845 |
| 1 2 | 6 1 | 68 | | -0.194131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.053200 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062234 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.052674 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | -0.052465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.193207
Printed all double excitations greater than 0.051682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8276 %
Double Excitation Contribution : 7.1724 %
||T1||/||T2|| : 3.5975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.821325 |
| 2 1 | 2 2 | 33 | | -0.446547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.058599 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.057007 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.057697 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.056455 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.059990 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.062231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6779 %
Double Excitation Contribution : 7.3221 %
||T1||/||T2|| : 3.5577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 64 | | -0.229789 |
| 2 1 | 1 2 | 32 | | 0.443485 |
| 2 1 | 2 2 | 33 | | 0.766268 |
| 2 1 | 4 2 | 35 | | -0.253094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056247 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.056193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192539
Printed all double excitations greater than 0.054119
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
3 3.79370230D-01 3.90741420D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.29956980
2 0.31056938
3 0.37937023
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.907414D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2995459300 8.1510593899
2 0.3103441413 8.4448936674
3 0.3776240398 10.2756728349
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.780002479098840
@@ 2 2 -106.769204267760770
@@ 2 3 -106.701924369268198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6819 %
Double Excitation Contribution (+/-): 0.7196 % / 1.5985 %
||T1||/||T2|| : 6.4915
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 | 63 | | 0.762296 |
| 1 2 | 3 1 | 65 | | 0.515084 |
| 1 2 | 6 1 | 68 | | -0.198189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.022687 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.017418 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.012285 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.006514 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.010196 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.012796 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.023645 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.022606 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.028844 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.026245 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.018608 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.007172 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.017475 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011668 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009727 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006978 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011439 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007651 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006535 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.007362 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.011393 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.014224 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.010711 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.012001 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015030 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.017802 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.012950 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.014182 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010622 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.011794 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009320 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010061 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (+) 11292 | -0.006392 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.006815 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.006770 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.007227 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.009088 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.015966 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009920 |
| 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006958 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.009042 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010572 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007676 |
| 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.006609 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008581 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.010197 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.011921 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019000 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022097 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.018147 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.019946 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.023285 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.026364 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.021284 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.023073 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.015061 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.016509 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.014243 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.015340 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.009755 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.010392 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.008298 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.008703 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.006984 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.007504 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.013420 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.014334 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010952 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008313 |
| 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | 0.006586 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.006491 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.019168 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.011128 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007805 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.021038 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013146 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.008783 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007086 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.008890 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021979 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.007495 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.014350 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.013552 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.018599 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.016158 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.012930 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.011705 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007919 |
| 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.006137 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.006395 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.009678 |
| 1 2 2 2 | 19 7 1 1 | 81 119 | (+) 15893 | 0.006248 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.006090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2325 %
Double Excitation Contribution (+/-): 0.9529 % / 1.8146 %
||T1||/||T2|| : 5.9273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.830726 |
| 2 1 | 2 2 | 33 | | -0.464444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.008532 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010966 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.010207 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.012721 |
| 2 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.007008 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007187 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010182 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.006729 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.006998 |
| 2 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.007344 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013058 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.016946 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024901 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.020955 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024469 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.025642 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.029287 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026568 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028722 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.016387 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017866 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.017156 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018117 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.011895 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.012687 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.009751 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010849 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.008133 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007876 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.007117 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.007933 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.012711 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013920 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022865 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025073 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.022419 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024346 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.026519 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.029138 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026155 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028503 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.016164 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017854 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.016798 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018066 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.011634 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.012656 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.009548 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010847 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008025 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007886 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.006964 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.007930 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.014404 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015664 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011328 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.009021 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.006784 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.012298 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007630 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011263 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.012078 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015997 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.013159 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013940 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009666 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010273 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009401 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009483 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.007513 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.011250 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.010550 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.010704 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.009181 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.030267 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007945 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.031474 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.022902 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.016741 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008763 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.006707 |
| 1 1 2 1 | 54 41 1 1 | 116 41 | (-) 5476 | 0.007538 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.006684 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.006749 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.011478 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.012822 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.010373 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.011401 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.014233 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.015701 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012573 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.013783 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.009330 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.010167 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.008726 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009378 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.013116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.006654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0651 %
Double Excitation Contribution (+/-): 1.0363 % / 1.8986 %
||T1||/||T2|| : 5.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.484601 |
| 2 1 | 2 2 | 33 | | 0.800682 |
| 2 1 | 4 2 | 35 | | -0.274887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007808 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008450 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.026554 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.016794 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.014485 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.016272 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.018830 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.017840 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.016892 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.018559 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.009280 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.010436 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.010155 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.011202 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.006992 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007858 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.008416 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.009117 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014639 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.015836 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015035 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.016216 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.016167 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.017713 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017027 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.018484 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.009326 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.010436 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010407 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.011207 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.007174 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007833 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007996 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027930 |
| 2 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.007123 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.029350 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.021361 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.016045 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008120 |
| 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007517 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.012386 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.014429 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.022217 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.021833 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.022471 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.020162 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.028162 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.024626 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.026302 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.016028 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017795 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.016409 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.017220 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008445 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.007359 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008422 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.007465 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.007207 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.006872 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.020023 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.020058 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.014620 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.010103 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | -0.008045 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.010364 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | -0.009679 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.012075 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.009602 |
| 1 1 2 1 | 40 42 1 1 | 102 42 | (+) 5596 | -0.007123 |
| 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | -0.007103 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | -0.011454 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011945 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.009426 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.010248 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (+) 5697 | -0.007643 |
| 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007372 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | (+) 5698 | -0.006937 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.007547 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011831 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012893 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.021438 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.023667 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.020464 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.022216 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.025432 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.028098 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.023983 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.026199 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.016056 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.017656 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.015882 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.017106 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | -0.011010 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.011945 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.009106 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.010302 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (+) 5728 | -0.007469 |
| 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.007374 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.007558 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.007481 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.008108 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.010662 |
| 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | -0.009840 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.010213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.006853
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3011198763 8.1938886475
2 0.3113579940 8.4724820016
3 0.3784628488 10.2984979884
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.778428532795672
@@ 3 2 -106.768190415104371
@@ 3 3 -106.701085560286174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3224 %
Double Excitation Contribution : 6.6776 %
||T1||/||T2|| : 3.7384
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 | 79 | | 0.756139 |
| 1 3 | 3 1 | 81 | | 0.504845 |
| 1 3 | 6 1 | 84 | | -0.194131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | -0.052465 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.053200 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062234 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.052674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.193207
Printed all double excitations greater than 0.051682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8276 %
Double Excitation Contribution : 7.1724 %
||T1||/||T2|| : 3.5975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.821325 |
| 3 1 | 2 2 | 33 | | -0.446547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.057697 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.056455 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.058599 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.057007 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.059990 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.062231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6779 %
Double Excitation Contribution : 7.3221 %
||T1||/||T2|| : 3.5577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 80 | | -0.229789 |
| 3 1 | 1 2 | 32 | | 0.443485 |
| 3 1 | 2 2 | 33 | | 0.766268 |
| 3 1 | 4 2 | 35 | | -0.253094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056247 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.056193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192539
Printed all double excitations greater than 0.054119
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
3 3.79370230D-01 3.90741420D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.29956980
2 0.31056938
3 0.37937023
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.907414D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2995458974 8.1510585016
2 0.3103440408 8.4448909326
3 0.3776235956 10.2756607473
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.780002511746218
@@ 3 2 -106.769204368266372
@@ 3 3 -106.701924813482094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6819 %
Double Excitation Contribution (+/-): 0.7196 % / 1.5985 %
||T1||/||T2|| : 6.4915
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 | 79 | | 0.762296 |
| 1 3 | 3 1 | 81 | | 0.515085 |
| 1 3 | 6 1 | 84 | | -0.198189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.009042 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010572 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007676 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.011921 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022097 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.019946 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.026364 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.023073 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.016509 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.015340 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.010392 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.008703 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.007504 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.012796 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.023645 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.022606 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.028844 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.026245 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.018608 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.007172 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.017475 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011669 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009727 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.013420 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.014335 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010952 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008313 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.012930 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011439 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007651 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006535 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.006770 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007805 |
| 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.006609 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008581 |
| 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | 0.006586 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.019168 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.011128 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006395 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.008783 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007086 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.008890 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021979 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.022686 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.017418 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.012285 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.006514 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.010196 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006978 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.007362 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.014224 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.012001 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.017802 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.014182 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.011794 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010061 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.006815 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.007495 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.014350 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.013552 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.018599 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.016158 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.007227 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.006491 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.021038 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013146 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.009088 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.015966 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009920 |
| 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | 0.006958 |
| 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.006137 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.009678 |
| 3 2 1 2 | 20 28 2 1 | 51 140 | (+) 18677 | 0.006248 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.011705 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007919 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.006395 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.018147 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.021284 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.012950 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.014243 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009320 |
| 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.006984 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.010198 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.010711 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.015061 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010622 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.009755 |
| 3 1 2 2 | 25 46 1 1 | 57 108 | (+) 33431 | 0.006392 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.008298 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019000 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.011393 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.023285 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.006090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2325 %
Double Excitation Contribution (+/-): 0.9530 % / 1.8146 %
||T1||/||T2|| : 5.9273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.830725 |
| 3 1 | 2 2 | 33 | | -0.464445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.008532 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010966 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.010207 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.012721 |
| 3 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.007008 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007187 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010182 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.006729 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.006998 |
| 3 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.007344 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013919 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025073 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.024347 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.029138 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.028503 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017854 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018066 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.012656 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.010847 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007886 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.007930 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013058 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016946 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024901 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.020955 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.024469 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.025642 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.029287 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026568 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.028722 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.016387 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017866 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017156 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018117 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.011895 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.012687 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.009751 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.010849 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008133 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007876 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.007117 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.007934 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.014404 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015664 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011328 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.009021 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.006784 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006749 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.012822 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011401 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015701 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013783 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010167 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009378 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.007513 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.011250 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.010550 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.010704 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.009181 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.030267 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007945 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.031474 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.022901 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.016741 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008763 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.006707 |
| 1 1 3 1 | 38 41 1 1 | 116 41 | (-) 5476 | 0.007538 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.013116 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.006684 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.012298 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007630 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.011263 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.012078 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015997 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.013159 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.013940 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009666 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.010273 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009401 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009483 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026155 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.016164 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.016798 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.011634 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.009548 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.008025 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.006964 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.011479 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.010373 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.014233 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012573 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.009330 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.008726 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.012711 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022865 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.022419 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.026519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.006654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0652 %
Double Excitation Contribution (+/-): 1.0363 % / 1.8986 %
||T1||/||T2|| : 5.7510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.484516 |
| 3 1 | 2 2 | 33 | | 0.800581 |
| 3 1 | 4 2 | 35 | | -0.274845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007807 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.009115 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.015833 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.016213 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.017709 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.018479 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.010434 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.011206 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007832 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008448 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.026551 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.016791 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.014482 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.016269 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018826 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.017836 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016888 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.018555 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.009278 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.010434 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010154 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.011201 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.006991 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007857 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007996 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027928 |
| 3 1 1 1 | 5 43 1 1 | 5 43 | (-) 5633 | -0.007122 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.029346 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.021359 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.016044 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.008119 |
| 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.007517 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.012385 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012892 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.023665 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.022214 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.028094 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.026196 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.017653 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.017104 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008421 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008443 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.011943 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.010301 |
| 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.007373 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.007557 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.007463 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.007203 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.006870 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.020020 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.020053 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.014618 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.010102 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.008106 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | -0.008044 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.010363 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | -0.009678 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.012073 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.009601 |
| 1 1 3 1 | 24 42 1 1 | 102 42 | (+) 5596 | -0.007122 |
| 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | -0.007102 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.010661 |
| 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | -0.009842 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.010211 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.014428 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.022215 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.021832 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.022469 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.020159 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.028158 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.024623 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.026299 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.016026 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.017793 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.016407 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.017218 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | -0.011453 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.011943 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.009425 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.010247 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (+) 5728 | -0.007642 |
| 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.007372 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | (+) 5729 | -0.006936 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.007546 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.007480 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.017023 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.009324 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.010406 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.007173 |
| 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.007357 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011830 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.021435 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.020462 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.025429 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.023980 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.016054 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.015880 |
| 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | 0.011009 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.009105 |
| 3 2 2 1 | 20 17 1 2 | 52 48 | (+) 27786 | 0.007468 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.008414 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.014637 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.015033 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.016164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.006853
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3712471668 10.1021492922
2 0.3724754046 10.1355713444
3 0.4150434699 11.2939073243
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.708301242321994
@@ 4 2 -106.707073004466736
@@ 4 3 -106.664504939169859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2733 %
Double Excitation Contribution : 6.7267 %
||T1||/||T2|| : 3.7237
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 | 64 | | 0.578585 |
| 2 3 | 2 1 | 65 | | -0.323314 |
| 3 2 | 1 1 | 33 | | 0.578590 |
| 3 2 | 2 1 | 34 | | -0.323318 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013870 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.018278 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.015885 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013217 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.021326 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.018169 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.024369 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016087 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011831 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023133 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039377 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037799 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044561 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.042561 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.026645 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012265 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026794 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017845 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014536 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013421 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.020653 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015156 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013922 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.012201 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.019641 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.016068 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.022211 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013871 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012509 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.013024 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010542 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.035663 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.035858 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.027643 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020764 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035052 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033544 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.039171 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.037739 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023023 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023536 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.015923 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013078 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011775 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016638 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017596 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013397 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018237 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013448 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012293 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.013866 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012507 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.013023 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010543 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.035665 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023131 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.039379 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037801 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.044561 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.042558 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.026643 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012265 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026795 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017846 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014537 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013420 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.016637 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.017596 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013397 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021325 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.018167 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.024367 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.020653 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015156 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.013922 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.035855 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.027643 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.018279 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.015885 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.012203 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013870 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.016088 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.011831 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020762 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035054 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.033546 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.039170 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.037737 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.023022 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.023537 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.015924 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013079 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011775 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.019640 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016067 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.022209 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018237 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013448 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012293 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193156
Printed all double excitations greater than 0.010374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4420 %
Double Excitation Contribution : 6.5580 %
||T1||/||T2|| : 3.7747
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 | 64 | | -0.581723 |
| 2 3 | 2 1 | 65 | | 0.319931 |
| 3 2 | 1 1 | 33 | | 0.581777 |
| 3 2 | 2 1 | 34 | | -0.319963 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013952 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.018387 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.015978 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018646 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.017108 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023475 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016183 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011901 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020556 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038273 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.037582 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044491 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.042752 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.026741 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012343 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026935 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017941 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014616 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013496 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.020273 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014889 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013730 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011554 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.018646 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.015712 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021619 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.013970 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012599 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.013117 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010617 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.035911 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.036088 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.027817 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020556 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034920 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.033601 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.039339 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.038043 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023267 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.010247 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023756 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.016088 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013222 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011875 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016458 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.017405 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013246 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018171 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013473 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012272 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.013968 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.012598 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.013116 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010616 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.035909 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.020554 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.038271 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.037579 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044486 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.042746 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.026738 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.012342 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026933 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.017940 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014615 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013495 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016458 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.017402 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013243 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.018645 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.017107 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023473 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.020270 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.014887 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.013728 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.036083 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.027815 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.018386 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.015977 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011551 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013952 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016182 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011900 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.020554 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034918 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.033599 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.039334 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.038038 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.023265 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.010246 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023755 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.016087 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013222 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.011874 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.018645 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015712 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021618 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.018168 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013471 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.193331
Printed all double excitations greater than 0.010243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7698 %
Double Excitation Contribution : 7.2302 %
||T1||/||T2|| : 3.5820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.951365 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.066531 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | -0.056640 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | -0.054750 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.066343 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.064986 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.070468 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | -0.056640 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | -0.054750 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.066343 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.064985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192634
Printed all double excitations greater than 0.053778
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3692682772 10.0483009683
2 0.3722144982 10.1284717188
3 0.4153118412 11.3012100788
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.710280131872423
@@ 4 2 -106.707333910915466
@@ 4 3 -106.664236567871612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6468 %
Double Excitation Contribution (+/-): 0.7202 % / 1.6330 %
||T1||/||T2|| : 6.4416
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 | 64 | | 0.579951 |
| 2 3 | 2 1 | 65 | | -0.341093 |
| 3 2 | 1 1 | 33 | | 0.579936 |
| 3 2 | 2 1 | 34 | | -0.341085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006931 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008673 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009139 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.007556 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.007941 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009440 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008973 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012206 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006946 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008043 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010013 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018779 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018534 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022036 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021247 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013343 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006139 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013422 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008951 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007299 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006725 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010829 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007956 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007345 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008545 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007864 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008326 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011065 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.006154 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006926 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006239 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.006505 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.016380 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.017796 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.016705 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.017909 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012808 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013808 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008830 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011198 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016620 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013967 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016408 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017026 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019344 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017569 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018837 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.010712 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011531 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011138 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011791 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.007633 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007988 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.006338 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006567 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008020 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008727 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008588 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009230 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006509 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007034 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009033 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009552 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006607 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007058 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006361 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006485 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.006152 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.006924 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.006239 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.006506 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.016382 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.017798 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010013 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018781 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018535 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.022035 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.021246 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013343 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006139 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013423 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008951 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007299 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006724 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008021 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008728 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008588 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009230 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006510 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007034 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009441 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008974 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012206 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.010828 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007956 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007346 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.007634 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.016704 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.017908 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.012809 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013809 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008673 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009139 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.007555 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.007940 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011200 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013968 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.017025 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008326 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011139 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006362 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006932 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.006947 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.008043 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008830 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016622 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016409 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019344 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.018836 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011531 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011792 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007989 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006568 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008546 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007864 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011065 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009552 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007058 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006485 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017568 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009032 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010712 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006607 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.006338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.006136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5310 %
Double Excitation Contribution (+/-): 0.7518 % / 1.7172 %
||T1||/||T2|| : 6.2851
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 | 64 | | -0.593272 |
| 2 3 | 2 1 | 65 | | 0.328011 |
| 3 2 | 1 1 | 33 | | 0.593365 |
| 3 2 | 2 1 | 34 | | -0.328060 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | -0.006289 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.007114 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008897 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009375 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.007752 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.008147 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006427 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010406 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.009120 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012169 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007125 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008251 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011694 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020024 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019314 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022823 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021869 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013722 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006309 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013784 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009188 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007490 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006899 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010538 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007768 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007116 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008704 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007704 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008483 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010939 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.006329 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007120 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.006422 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.006686 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.016849 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.018306 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.017159 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.018397 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.013156 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014182 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009262 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011890 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017290 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.014680 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016973 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017806 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019915 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018304 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019321 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.011090 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011776 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011505 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012061 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.007885 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.008162 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.006528 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006704 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007746 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008437 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008294 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008920 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006286 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006789 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009026 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009165 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006647 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006764 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006293 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.006330 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007121 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.006422 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.006686 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016846 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.018303 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011694 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020021 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.019311 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022818 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.021865 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.013720 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.006308 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013783 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.009187 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007489 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006898 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007745 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008435 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008293 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008919 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006286 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006788 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010404 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.009118 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012167 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010537 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007768 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007115 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.007884 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.017156 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.018394 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.013154 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014180 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.008896 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009374 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | 0.007750 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.008145 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011889 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014677 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017802 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008481 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011504 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006292 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | 0.006289 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007113 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007124 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008250 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009262 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017287 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.016970 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019911 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.019317 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.011774 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012060 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.008161 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006703 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.008702 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007702 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010937 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009164 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006764 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006427 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018301 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.009026 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.011089 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006647 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.006527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.006285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0764 %
Double Excitation Contribution (+/-): 1.0429 % / 1.8807 %
||T1||/||T2|| : 5.7623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.973187 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.035979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034197
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.0795484091057830
Iter. 1: Coupled cluster CCSD energy : -107.0699284893050134
Iter. 2: Coupled cluster CCSD energy : -107.0727026548147620
Iter. 3: Coupled cluster CCSD energy : -107.0739268330391951
Iter. 4: Coupled cluster CCSD energy : -107.0738295520365000
Iter. 5: Coupled cluster CCSD energy : -107.0738007396793847
Iter. 6: Coupled cluster CCSD energy : -107.0737973663669749
Iter. 7: Coupled cluster CCSD energy : -107.0737918766237300
Iter. 8: Coupled cluster CCSD energy : -107.0737908827324105
Iter. 9: Coupled cluster CCSD energy : -107.0737921767651386
Iter. 10: Coupled cluster CCSD energy : -107.0737921946102347
Iter. 11: Coupled cluster CCSD energy : -107.0737923208368159
Iter. 12: Coupled cluster CCSD energy : -107.0737923953986268
Iter. 13: Coupled cluster CCSD energy : -107.0737923873254402
CCSD energy converged to within 0.10D-07 is -107.073792387325
Final 2-norm of the CC vector function: 7.75206102D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7825605373
Total RSTAR energy: -107.0795484091
Total CCSD energy: -107.0737923873
+--------------------------------------------+
! 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: 37954
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 0.2747742244 7.4769869905
2 0.3569189441 9.7122585205
3 0.3926093053 10.6834426507
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.799018162947874
@@ 1 2 -106.716873443197585
@@ 1 3 -106.681183082032575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5826 %
Double Excitation Contribution : 4.4174 %
||T1||/||T2|| : 4.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.736576 |
| 1 1 | 3 2 | 59 | | 0.528997 |
| 1 1 | 6 2 | 62 | | -0.216367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 28 1 2 1 | 84 1 | 3487 | 0.010461 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | 3656 | 0.009612 |
| 1 1 1 1 | 1 4 2 1 | 57 4 | 1600 | -0.009682 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | 1603 | -0.009234 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.016032 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | -0.011582 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.019123 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | -0.013803 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.010941 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.015448 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | -0.010902 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | 0.011095 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | 0.011811 |
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.009663 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.011462 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.016767 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.034071 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.008487 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.041154 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.033169 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.025544 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.014119 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | 3297 | -0.010782 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.012519 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | 3543 | 0.008998 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.021324 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.008850 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.009051 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.024396 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.029070 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | 0.023134 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | -0.018732 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | -0.009565 |
| 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | -0.008489 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | -0.009695 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | -0.015036 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | 0.010858 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | -0.008649 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | -0.009153 |
| 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.010200 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | 8257 | 0.009240 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.013453 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.026667 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.026192 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.036092 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.036236 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.026362 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.026648 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.019154 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.017002 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.011421 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | -0.013030 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | -0.009466 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | 0.019190 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.018078 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | -0.026669 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | -0.025054 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | 0.020267 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | -0.019161 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.013747 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | -0.012381 |
| 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | -0.009464 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | 0.012200 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | 0.009355 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | -0.010155 |
| 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.010200 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | 12721 | 0.009240 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.013453 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.026667 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.026192 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.036092 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.036236 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.026362 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.026648 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.019154 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.017002 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.011421 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | -0.013030 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | -0.009466 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | 0.019190 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.018078 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | -0.026669 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | -0.025054 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | 0.020267 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | -0.019161 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.013747 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | -0.012381 |
| 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | -0.009464 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | 0.012200 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | 0.009355 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | -0.010155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.008407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6250 %
Double Excitation Contribution : 4.3750 %
||T1||/||T2|| : 4.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.811171 |
| 1 1 | 4 2 | 60 | | -0.399008 |
| 1 1 | 7 2 | 63 | | -0.202936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.047771 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.042196 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.042196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6773 %
Double Excitation Contribution : 4.3227 %
||T1||/||T2|| : 4.7047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.625282 |
| 1 1 | 3 2 | 59 | | -0.661467 |
| 1 1 | 6 2 | 62 | | 0.277317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 28 1 2 1 | 84 1 | 3487 | 0.009086 |
| 1 1 1 1 | 28 3 2 1 | 84 3 | 3489 | -0.009439 |
| 1 1 1 1 | 30 3 2 1 | 86 3 | 3658 | -0.008481 |
| 1 1 1 1 | 3 4 2 1 | 59 4 | 1715 | 0.008694 |
| 1 1 1 1 | 3 7 2 1 | 59 7 | 1718 | 0.008626 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.013390 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.014353 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.016054 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.017104 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.008991 |
| 1 1 1 1 | 3 15 2 1 | 59 15 | 1726 | 0.009819 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.013497 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.014027 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | 0.008783 |
| 1 1 1 1 | 3 25 2 1 | 59 25 | 1736 | -0.009811 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | 0.010396 |
| 1 1 1 1 | 3 31 2 1 | 59 31 | 1742 | -0.010747 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.009266 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.013401 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.026915 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.010004 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.035886 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.029736 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.020937 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.013206 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.009374 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.018632 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.008892 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.008390 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.031264 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.037393 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.030378 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.022744 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.013117 |
| 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | 0.009210 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | 0.010817 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.019396 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.009795 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.014978 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.012223 |
| 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | -0.009844 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.008922 |
| 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.008854 |
| 2 1 2 1 | 16 3 1 1 | 128 3 | 8131 | -0.009204 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.012195 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.022911 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.023879 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.029280 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.032717 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.019717 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.022561 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.016251 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.014084 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.010274 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | -0.010870 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.011962 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.023577 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.024037 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.031552 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.033251 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.022683 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.023957 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | 0.017221 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.015175 |
| 2 1 2 1 | 17 3 1 2 | 129 59 | 8315 | 0.010505 |
| 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | 0.011646 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.010394 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.009545 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.014116 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.013080 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.010746 |
| 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | -0.010091 |
| 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.008854 |
| 3 1 3 1 | 16 3 1 1 | 159 3 | 12564 | -0.009204 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.012195 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.022911 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.023879 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.029280 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.032717 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.019717 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.022561 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.016251 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.014084 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.010274 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | -0.010870 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.011963 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.023578 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.024037 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.031552 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.033251 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.022683 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.023957 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | 0.017221 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.015175 |
| 3 1 3 1 | 17 3 1 2 | 160 59 | 12779 | 0.010505 |
| 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | 0.011646 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.010393 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.009545 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.014116 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.013080 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.010746 |
| 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | -0.010091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.008316
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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
3 3.91653695D-01 7.38556708D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.27139488
2 0.35201753
3 0.39165370
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 7.385567D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713989576 7.3851413089
2 0.3520678007 9.5802521929
3 0.3869566970 10.5296273540
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.802393429746701
@@ 1 2 -106.721724586622230
@@ 1 3 -106.686835690348971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4507 %
Double Excitation Contribution (+/-): 0.4537 % / 1.0957 %
||T1||/||T2|| : 7.9714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.736467 |
| 1 1 | 3 2 | 59 | | 0.537725 |
| 1 1 | 6 2 | 62 | | -0.214377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.005248 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006485 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | (+) 3487 | 0.005625 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | (-) 3487 | 0.005266 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007857 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.005688 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009483 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.006921 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005450 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.007677 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.005489 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005550 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.005879 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.006232 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.014835 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.005354 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.020101 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.016480 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.012655 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007073 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.005352 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006251 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010637 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010126 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.014235 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011611 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.009362 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007619 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.005108 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.005430 |
| 2 1 2 1 | 16 1 1 1 | 128 1 | (-) 8129 | 0.005106 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.005502 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.006912 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.010874 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013686 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.010963 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.013189 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.014811 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.018383 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.014831 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.018187 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.010864 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.013341 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.010950 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013378 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.007713 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.009610 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.006580 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.008523 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005116 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005718 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.006527 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.005017 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007543 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.010148 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.007463 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.009298 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.010776 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.013933 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.010163 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.012822 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008459 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.010471 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007918 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009799 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (+) 7809 | -0.005574 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007025 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006318 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.006140 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.005126 |
| 3 1 3 1 | 16 1 1 1 | 159 1 | (-) 12562 | 0.005106 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.005502 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.006912 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.010874 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013686 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.010963 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.013189 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.014811 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.018383 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.014831 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.018187 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.010864 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.013341 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.010950 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013378 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.007713 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.009610 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.006580 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.008523 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005116 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005718 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.006527 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.005017 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007543 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.010148 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.007463 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.009298 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.010776 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.013933 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.010163 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.012822 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008459 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.010471 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007918 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009799 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (+) 12149 | -0.005574 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007025 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006318 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.006140 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.005126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.004979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4813 %
Double Excitation Contribution (+/-): 0.4614 % / 1.0573 %
||T1||/||T2|| : 8.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789783 |
| 1 1 | 4 2 | 60 | | -0.409761 |
| 1 1 | 6 2 | 62 | | -0.202248 |
| 1 1 | 7 2 | 63 | | -0.248137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.005434 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.006854 |
| 1 1 1 1 | 28 2 2 1 | 84 2 | (+) 3488 | 0.005753 |
| 1 1 1 1 | 28 2 2 1 | 84 2 | (-) 3488 | 0.005703 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.008302 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.010052 |
| 1 1 1 1 | 4 14 2 1 | 60 14 | (-) 1784 | -0.005137 |
| 1 1 1 1 | 2 15 2 1 | 58 15 | (-) 1668 | 0.005692 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008530 |
| 1 1 1 1 | 2 25 2 1 | 58 25 | (-) 1678 | -0.005541 |
| 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | -0.006565 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.005881 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.005704 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.016252 |
| 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | 0.005610 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.022403 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.018915 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.013123 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.008371 |
| 1 1 1 1 | 26 2 2 2 | 82 58 | (-) 3379 | -0.005793 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011929 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.007764 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.011115 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.009342 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.006824 |
| 1 1 1 1 | 30 4 2 2 | 86 60 | (-) 3715 | 0.006030 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.005266 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.006080 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.006248 |
| 2 1 2 1 | 16 2 1 1 | 128 2 | (-) 8130 | 0.005576 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006246 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.007098 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.011800 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.013547 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.012518 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.014811 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.014791 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.017565 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.017249 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.020637 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.009557 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.011920 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.005160 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.005305 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.011691 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.014155 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.008236 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010179 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.006720 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.008794 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | -0.006129 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | -0.006617 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | -0.004937 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.006756 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.006078 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.007095 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.005406 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.007482 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.007889 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.009346 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.008182 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.010481 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.005296 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.006494 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.005908 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.007284 |
| 2 1 2 1 | 13 4 1 2 | 125 60 | (-) 7810 | 0.005283 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005099 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.005362 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.006682 |
| 3 1 3 1 | 16 2 1 1 | 159 2 | (-) 12563 | 0.005576 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006246 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.007098 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.011799 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.013547 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.012518 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.014811 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.014791 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.017565 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.017249 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.020637 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.009557 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.011920 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.005160 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.005305 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.011691 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.014155 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.008236 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010179 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.006720 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.008794 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | -0.006129 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | -0.006617 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | -0.004937 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.006756 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.006078 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.007095 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.005406 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.007482 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.007889 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.009346 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.008182 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.010481 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.005296 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.006494 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.005908 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.007284 |
| 3 1 3 1 | 13 4 1 2 | 156 60 | (-) 12150 | 0.005283 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005099 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.005362 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.006682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.004929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7161 %
Double Excitation Contribution (+/-): 0.4463 % / 0.8376 %
||T1||/||T2|| : 8.7686
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 | | -0.497216 |
| 2 2 | 2 1 | 114 | | 0.389742 |
| 3 3 | 1 1 | 144 | | -0.492690 |
| 3 3 | 2 1 | 145 | | 0.386183 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | (-) 6336 | -0.004843 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005799 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.004562 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.007732 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009275 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.005578 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007070 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.009386 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.010686 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.007085 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.007819 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.007635 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008901 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005490 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006351 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | (+) 6405 | 0.005273 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | -0.005988 |
| 2 1 2 1 | 2 21 1 2 | 114 77 | (-) 6518 | 0.004723 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | (+) 6414 | 0.004724 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | (-) 6414 | -0.005520 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | (-) 10304 | -0.004798 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005745 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.004544 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.007660 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.009192 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.005526 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007008 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.009301 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.010587 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.007022 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007745 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.007566 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.008819 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005441 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006291 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | (+) 10373 | 0.005225 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | -0.005933 |
| 3 1 3 1 | 2 21 1 2 | 145 77 | (-) 10517 | 0.004679 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | (+) 10382 | 0.004681 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | (-) 10382 | -0.005469 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.006580 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.009254 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012795 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014711 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.009983 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010903 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007522 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.006271 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.005779 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.004821 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008088 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010447 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.007787 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008314 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | -0.005794 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.004918 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | 0.008092 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.010844 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.005339 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.009161 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.007505 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011148 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010114 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.010664 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.011628 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006867 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.007603 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007094 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008349 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (+) 12203 | 0.004867 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.005787 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.004844 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010802 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.005225 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.012259 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.008174 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.010745 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.006422 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008164 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.008128 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.006372 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006016 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005551 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006320 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.009099 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.007410 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008139 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | 0.005475 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005044 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.011068 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009995 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.010692 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.006308 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005039 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | 0.007409 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.010571 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.011514 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.008097 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.008040 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006808 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.007528 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.006323 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.005947 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007029 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008271 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005501 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006259 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (+) 10421 | 0.004823 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.005733 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.004800 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006520 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.009167 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012677 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.014575 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.009891 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.010803 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007453 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.006213 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.005726 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.004772 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008011 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.010348 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.007714 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008236 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | -0.005740 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.004872 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.004598 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.004597 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.004556 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | -0.004556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8938
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.004532
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.3271434294 8.9020255483
2 0.3471230345 9.4456982591
3 0.4086264565 11.1192915061
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.746648957957618
@@ 2 2 -106.726669352855609
@@ 2 3 -106.665165930827825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5139 %
Double Excitation Contribution : 4.4861 %
||T1||/||T2|| : 4.6142
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 | 63 | | 0.740966 |
| 1 2 | 3 1 | 65 | | 0.522954 |
| 1 2 | 6 1 | 68 | | -0.206470 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.046556 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.044811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6598 %
Double Excitation Contribution : 4.3402 %
||T1||/||T2|| : 4.6947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.770770 |
| 2 1 | 2 2 | 33 | | -0.518050 |
| 2 1 | 3 2 | 34 | | -0.210021 |
| 2 1 | 4 2 | 35 | | 0.196484 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.043514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195612
Printed all double excitations greater than 0.041666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6971 %
Double Excitation Contribution : 4.3029 %
||T1||/||T2|| : 4.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 64 | | 0.808584 |
| 1 2 | 4 1 | 66 | | -0.402554 |
| 1 2 | 7 1 | 69 | | -0.202761 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.045408 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.050965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041487
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.3230128006 8.7896254205
2 0.3449473677 9.3864953560
3 0.4061133253 11.0509057278
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.750779586775067
@@ 2 2 -106.728845019579055
@@ 2 3 -106.667679062013505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5721 %
Double Excitation Contribution (+/-): 0.3527 % / 1.0752 %
||T1||/||T2|| : 8.3086
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 | 63 | | 0.735514 |
| 1 2 | 3 1 | 65 | | 0.530909 |
| 1 2 | 6 1 | 68 | | -0.211904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.015539 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.012828 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.009257 |
| 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.005028 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008048 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.007933 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.015720 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.015796 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.021661 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.021723 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016227 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.005870 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.016340 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.011205 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009462 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005364 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.006399 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011733 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.008043 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006901 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.005773 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.004955 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.007518 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.009981 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.007270 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009065 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.010687 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.013658 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.009704 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.012099 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.008285 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.010194 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007464 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009274 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (+) 11292 | -0.005154 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.006375 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | 0.005482 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | 0.004876 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.006146 |
| 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | 0.005115 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.006439 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.010605 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.007182 |
| 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.004825 |
| 1 1 2 1 | 37 4 1 2 | 99 60 | (-) 8005 | 0.004979 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.007426 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.008828 |
| 1 1 2 1 | 21 25 1 2 | 83 81 | (-) 10803 | 0.005135 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.006379 |
| 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | -0.005690 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008319 |
| 1 1 2 1 | 2 26 1 2 | 64 82 | (-) 10918 | 0.005182 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.005549 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.006915 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.010960 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.013626 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.010851 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.013024 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.014829 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.018206 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.014391 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.017408 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.010708 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.013063 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.010432 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.012781 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.007209 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.008801 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006191 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007451 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.005113 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.006335 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.004795 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.005499 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.008888 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.010861 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.008843 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.006861 |
| 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | 0.005629 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.006230 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.010343 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.006767 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.005454 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.013162 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.009064 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.012882 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.005471 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.011022 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.010938 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.015619 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.015083 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.012204 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.005421 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | 0.005535 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.008068 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.005978 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.006787 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006781 |
| 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | -0.004908 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006787 |
| 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | -0.004908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.004780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5003 %
Double Excitation Contribution (+/-): 0.4269 % / 1.0727 %
||T1||/||T2|| : 8.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.767227 |
| 2 1 | 2 2 | 33 | | -0.535914 |
| 2 1 | 3 2 | 34 | | -0.222913 |
| 2 1 | 4 2 | 35 | | 0.214421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005390 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005568 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008219 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006726 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009804 |
| 2 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.005566 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008120 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.005463 |
| 2 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.005675 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006377 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.007700 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013352 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.010706 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.014066 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.013944 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.017994 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.016270 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.019620 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.010169 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.012585 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.011485 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013769 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008130 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009909 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.006734 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.008638 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005622 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.006055 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.004978 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006626 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006191 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007136 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011839 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013751 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.012190 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.014150 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.015248 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.018011 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016360 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.019483 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010314 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.012554 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011379 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013701 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008014 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009855 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.006639 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.008611 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005569 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.006057 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006614 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.011437 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.014535 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011655 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.009066 |
| 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.005069 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007448 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.008879 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.005098 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009020 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008229 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013078 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010342 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.012914 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.007577 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.009615 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.007956 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009486 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.006227 |
| 2 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005122 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005189 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005443 |
| 1 1 2 1 | 22 1 1 1 | 84 1 | (-) 84 | -0.005499 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006239 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.005314 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.005732 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.017155 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.005312 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.021667 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.017713 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.012914 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.007813 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.005015 |
| 1 1 2 1 | 54 41 1 1 | 116 41 | (-) 5476 | 0.005921 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.005677 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.006761 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.005415 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (+) 5693 | 0.005679 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.006789 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005963 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.004936 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008299 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009779 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.007913 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.009388 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.011114 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.013127 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.010600 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.012847 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.007981 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.009507 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.007783 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009389 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (+) 5724 | 0.005474 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.006729 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.005960 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.005854 |
| 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.005134 |
| 4 1 3 1 | 10 1 1 1 | 128 1 | (-) 128 | -0.005390 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.011198 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.005695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.004898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5616 %
Double Excitation Contribution (+/-): 0.3667 % / 1.0717 %
||T1||/||T2|| : 8.2779
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 | 63 | | 0.204566 |
| 1 2 | 2 1 | 64 | | 0.793062 |
| 1 2 | 4 1 | 66 | | -0.422680 |
| 1 2 | 7 1 | 69 | | -0.221363 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.024463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023986
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.3271434294 8.9020255483
2 0.3471230345 9.4456982591
3 0.4086264565 11.1192915061
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.746648957957589
@@ 3 2 -106.726669352855609
@@ 3 3 -106.665165930827797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5139 %
Double Excitation Contribution : 4.4861 %
||T1||/||T2|| : 4.6142
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 | 79 | | 0.740966 |
| 1 3 | 3 1 | 81 | | 0.522954 |
| 1 3 | 6 1 | 84 | | -0.206470 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.046556 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.044811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6598 %
Double Excitation Contribution : 4.3402 %
||T1||/||T2|| : 4.6947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.770770 |
| 3 1 | 2 2 | 33 | | -0.518050 |
| 3 1 | 3 2 | 34 | | -0.210021 |
| 3 1 | 4 2 | 35 | | 0.196484 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.043514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195612
Printed all double excitations greater than 0.041666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6971 %
Double Excitation Contribution : 4.3029 %
||T1||/||T2|| : 4.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 80 | | 0.808584 |
| 1 3 | 4 1 | 82 | | -0.402554 |
| 1 3 | 7 1 | 85 | | -0.202761 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.045408 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.050965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041487
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.3230127998 8.7896254003
2 0.3449473698 9.3864954118
3 0.4061132789 11.0509044637
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.750779587518920
@@ 3 2 -106.728845017526140
@@ 3 3 -106.667679108471688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5721 %
Double Excitation Contribution (+/-): 0.3527 % / 1.0752 %
||T1||/||T2|| : 8.3086
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 | 79 | | 0.735514 |
| 1 3 | 3 1 | 81 | | 0.530909 |
| 1 3 | 6 1 | 84 | | -0.211904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.007426 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.008828 |
| 3 1 1 1 | 22 46 2 2 | 53 102 | (-) 13587 | 0.005135 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.006379 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.006915 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.013626 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.013024 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.018206 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.017408 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.013063 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.012781 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.008801 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007451 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.006335 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.007933 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.015720 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.015796 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.021661 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.021723 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016227 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.005870 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.016340 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.011205 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009462 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.008888 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.010861 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.008843 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.006861 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.012204 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011733 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.008043 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006901 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.005773 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | 0.004876 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.005454 |
| 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | -0.005690 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008319 |
| 4 1 2 1 | 3 47 1 2 | 65 103 | (-) 13733 | 0.005182 |
| 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | 0.005629 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.010343 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.006767 |
| 1 1 3 1 | 21 4 1 2 | 99 60 | (-) 8005 | 0.004979 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006787 |
| 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | -0.004908 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.012882 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.015539 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.012828 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.009257 |
| 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.005028 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008048 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.004795 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.005499 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005364 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.006399 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.004955 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.009981 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009065 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.013658 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.012099 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.010194 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009274 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.006375 |
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | 0.005482 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.005471 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.011022 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.010938 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.015619 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.015083 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.006146 |
| 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | 0.005115 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.006230 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.005421 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | 0.005535 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.013162 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.009064 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.006439 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.010605 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.007182 |
| 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | 0.004825 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006781 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.008068 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.005978 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.006787 |
| 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | 0.004908 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.010851 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.014391 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.009704 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.010432 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007464 |
| 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.005113 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.005549 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.007270 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.010708 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.008285 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.007209 |
| 3 1 2 2 | 25 46 1 1 | 57 108 | (+) 33431 | 0.005154 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006191 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.010960 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.007518 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.014829 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.010687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.004780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5003 %
Double Excitation Contribution (+/-): 0.4269 % / 1.0727 %
||T1||/||T2|| : 8.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.767227 |
| 3 1 | 2 2 | 33 | | -0.535914 |
| 3 1 | 3 2 | 34 | | -0.222913 |
| 3 1 | 4 2 | 35 | | 0.214421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005390 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.005568 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008219 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006726 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009804 |
| 3 1 1 1 | 18 41 2 1 | 49 41 | (-) 5409 | 0.005566 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008120 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | (-) 5419 | -0.005463 |
| 3 1 1 1 | 31 41 2 1 | 62 41 | (+) 5422 | -0.005675 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007136 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013751 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.014150 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.018011 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.019483 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.012554 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013701 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.009855 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.008611 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.006057 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006614 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006377 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007700 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013352 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.010706 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.014066 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.013944 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.017994 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.016270 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.019620 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.010169 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.012585 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011485 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013769 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008130 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.009909 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.006734 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.008638 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005622 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.006055 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.004978 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006626 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.011437 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.014535 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011655 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.009066 |
| 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | -0.005069 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007448 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.004936 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009779 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009388 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013127 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.012847 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.009507 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009389 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.006227 |
| 3 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | 0.005122 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005443 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005189 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006239 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.006729 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.005960 |
| 1 1 3 1 | 6 1 1 1 | 84 1 | (-) 84 | -0.005499 |
| 1 1 3 1 | 50 1 1 1 | 128 1 | (-) 128 | -0.005390 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.005314 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.005732 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.017155 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.005312 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.021667 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.017713 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.012914 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.007813 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.005015 |
| 1 1 3 1 | 38 41 1 1 | 116 41 | (-) 5476 | 0.005921 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.011198 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.005677 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.006761 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.005415 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.008879 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.005098 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.009020 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008229 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.013078 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010342 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.012914 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.007577 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.009615 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.007956 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009486 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (+) 5724 | 0.005679 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.006789 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.005963 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.005695 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.005854 |
| 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.005134 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.016360 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.010314 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.011379 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008014 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.006639 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005569 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008299 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.007913 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.011114 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.010600 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.007981 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.007783 |
| 3 2 2 1 | 16 17 1 2 | 48 48 | (+) 27782 | -0.005474 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006191 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011839 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.012190 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.015248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.004898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5616 %
Double Excitation Contribution (+/-): 0.3667 % / 1.0717 %
||T1||/||T2|| : 8.2779
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 | 79 | | 0.204565 |
| 1 3 | 2 1 | 80 | | 0.793063 |
| 1 3 | 4 1 | 82 | | -0.422679 |
| 1 3 | 7 1 | 85 | | -0.221362 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.024463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023986
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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 0.3975970104 10.8191650102
2 0.3990405877 10.8584467486
3 0.4538390211 12.3495879737
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.676195376945302
@@ 4 2 -106.674751799578488
@@ 4 3 -106.619953366187488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5855 %
Double Excitation Contribution : 4.4145 %
||T1||/||T2|| : 4.6532
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 | 64 | | 0.546643 |
| 2 3 | 2 1 | 65 | | -0.367229 |
| 3 2 | 1 1 | 33 | | 0.546642 |
| 3 2 | 2 1 | 34 | | -0.367228 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010117 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010041 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010041 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010117 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.010956 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.013186 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012174 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008575 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.010386 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.017899 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.016519 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.022833 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.009323 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009326 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012931 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009543 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.013424 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024765 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.024821 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.032265 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.033530 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.022829 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.009712 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024188 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016556 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013714 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012694 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.021659 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016450 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016060 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010928 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.009110 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.009575 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015694 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.013784 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.019270 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.008486 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019951 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.023672 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019737 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.011625 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020770 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.020601 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.026149 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.027098 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017695 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018823 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012962 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010747 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009694 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.012455 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014938 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012130 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.008942 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.017436 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013389 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012636 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.008621 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019951 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.013424 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024765 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.024821 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.032265 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.033530 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.022829 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.009712 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024188 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.016556 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.013714 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012694 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.012455 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.014938 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012130 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.008942 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017899 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.016519 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022833 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.021659 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016450 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016060 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.010928 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.009110 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.023672 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.019737 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.013186 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012174 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.008575 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.009575 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.008486 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.010956 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012931 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.009543 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011625 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020770 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.020601 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.026149 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.027098 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017695 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.018823 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012962 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.010747 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009694 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015694 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.013784 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.019270 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.017437 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013389 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.012636 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.008621 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.010386 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.009323 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.008404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7815 %
Double Excitation Contribution : 4.2185 %
||T1||/||T2|| : 4.7650
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 | 64 | | -0.549617 |
| 2 3 | 2 1 | 65 | | 0.364982 |
| 3 2 | 1 1 | 33 | | 0.549617 |
| 3 2 | 2 1 | 34 | | -0.364982 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010190 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010190 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010190 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010190 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.010983 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.013256 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012240 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008494 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015132 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.015221 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021655 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.008787 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012984 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009590 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.011527 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023552 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.024368 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.031883 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.033489 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.022755 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.009760 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024204 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.016570 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.013728 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012726 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.021082 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016010 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015751 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.010721 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.008944 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.009236 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015132 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.013461 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018822 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.020078 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.023808 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019849 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.011527 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020662 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.020566 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.026153 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.027199 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017778 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018935 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013051 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.010838 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009768 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.012415 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014861 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012059 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.008895 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.017265 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013275 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012575 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.008624 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020078 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.011527 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.023552 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.024368 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031883 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.033489 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.022755 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.009760 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024204 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.016570 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.013728 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012726 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012415 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014861 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012059 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.008895 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.015132 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.015221 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021655 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.021082 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.016010 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015751 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.010721 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.008944 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.023808 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.019849 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.013256 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.012240 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008494 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009236 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.010983 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012984 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.009590 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.011527 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020662 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.020566 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026153 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.027199 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.017778 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018935 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.013051 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.010838 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009768 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.015132 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.013461 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018822 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.017265 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013275 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012575 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | -0.008624 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.008787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.195736
Printed all double excitations greater than 0.008216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6425 %
Double Excitation Contribution : 4.3575 %
||T1||/||T2|| : 4.6850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.961781 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.042544 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.045530 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.049481 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.054071 |
| 3 1 2 1 | 4 31 1 1 | 36 31 | 20812 | -0.044110 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.045530 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.049481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195594
Printed all double excitations greater than 0.041749
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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 0.3938537310 10.7173051974
2 0.3985394191 10.8448092562
3 0.4539806426 12.3534416896
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.679938656301644
@@ 4 2 -106.675252968215744
@@ 4 3 -106.619811744727940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6418 %
Double Excitation Contribution (+/-): 0.3216 % / 1.0366 %
||T1||/||T2|| : 8.5222
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 | 64 | | 0.536593 |
| 2 3 | 2 1 | 65 | | -0.384237 |
| 3 2 | 1 1 | 33 | | 0.536590 |
| 3 2 | 2 1 | 34 | | -0.384235 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.004901 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.004967 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.004967 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.004901 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005366 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.005641 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.006485 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.005080 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.005975 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007778 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.007947 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011258 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.004896 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004686 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006343 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.004683 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005567 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011402 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.011832 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.015527 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016346 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011141 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.004769 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011848 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008121 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006739 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006232 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011136 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008440 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008357 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005721 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.004801 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006295 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.006345 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005794 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009262 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008502 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009820 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010011 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011638 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008159 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009691 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005303 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009289 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.007329 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.009690 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.009633 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012462 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010966 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013158 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.006925 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008597 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007589 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009197 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.005272 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006344 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005270 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004750 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.005652 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006588 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006712 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007874 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005285 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006384 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | -0.004705 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007057 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008849 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005270 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006788 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005344 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006522 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008502 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009820 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005567 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011402 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011832 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015527 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016346 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.011141 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.004769 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011848 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008121 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006739 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006232 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.005652 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006588 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.006712 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007874 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005285 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006384 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | -0.004705 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007778 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007947 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011258 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011136 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008440 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008357 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005721 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.004801 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.005272 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010012 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011638 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008159 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009691 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.005641 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.006485 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.005080 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.005975 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005303 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.007329 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009633 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005794 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007589 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005344 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.005366 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.004686 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006343 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.004683 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009289 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.009690 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012462 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013158 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008597 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009197 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006344 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005270 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004750 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006295 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.006345 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009262 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008849 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006788 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006522 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.004896 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010966 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007057 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.006925 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.004662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5705 %
Double Excitation Contribution (+/-): 0.3357 % / 1.0938 %
||T1||/||T2|| : 8.3040
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 | 64 | | -0.555476 |
| 2 3 | 2 1 | 65 | | 0.371787 |
| 3 2 | 1 1 | 33 | | 0.555476 |
| 3 2 | 2 1 | 34 | | -0.371787 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005097 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005097 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005097 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005097 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005567 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.005825 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.006700 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | -0.005256 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | 0.006184 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.005131 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008866 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.008278 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011424 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004853 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006567 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.004844 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006756 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.012494 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.012559 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016349 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017029 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011606 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.004949 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012309 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008432 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006993 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006468 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010963 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008326 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008161 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005576 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006313 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.006231 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005953 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009134 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008783 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010148 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010343 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012032 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008441 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010028 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005751 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009729 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.007830 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010109 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010253 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012946 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011616 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013630 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007308 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008865 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007990 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009489 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.005556 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.006537 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.005419 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004899 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.005408 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006324 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006438 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007575 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005083 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006144 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007136 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008554 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005386 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006570 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005383 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006267 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008783 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010148 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.006756 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.012494 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.012559 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016349 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017029 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011606 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.004949 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012309 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.008432 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006993 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006468 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.005408 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.006324 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006438 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007575 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005083 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006144 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008866 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.008278 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011424 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010963 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008326 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008161 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005576 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.005556 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010343 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.012032 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008441 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010028 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.005825 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.006700 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | 0.005256 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.006184 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005751 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.007830 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010253 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005953 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007990 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005383 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005567 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004853 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006567 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.004844 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009729 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.010109 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012946 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.013630 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.008865 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009489 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006537 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005419 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004899 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006313 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.006231 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009134 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008554 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006570 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006267 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.005131 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.011616 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007136 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007308 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.005386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.004782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4040 %
Double Excitation Contribution (+/-): 0.4804 % / 1.1156 %
||T1||/||T2|| : 7.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.974945 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.027332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025266
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -107.0737923873254402
Iter. 1: Coupled cluster CC3 energy : -107.0830622868272854
Iter. 2: Coupled cluster CC3 energy : -107.0826248764238500
Iter. 3: Coupled cluster CC3 energy : -107.0827135178080738
Iter. 4: Coupled cluster CC3 energy : -107.0827607516758775
Iter. 5: Coupled cluster CC3 energy : -107.0827632509520981
Iter. 6: Coupled cluster CC3 energy : -107.0827591183048639
Iter. 7: Coupled cluster CC3 energy : -107.0827598863985344
Iter. 8: Coupled cluster CC3 energy : -107.0827603324304107
Iter. 9: Coupled cluster CC3 energy : -107.0827601051480826
Iter. 10: Coupled cluster CC3 energy : -107.0827601619139529
Iter. 11: Coupled cluster CC3 energy : -107.0827601645843430
CC3 energy converged to within 0.10D-07 is -107.082760164584
Final 2-norm of the CC vector function: 8.37948873D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7825605373
Total RSTAR energy: -107.0737923873
Total CC3 energy: -107.0827601646
+--------------------------------------------+
! 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: 37954
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= 0.392609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2719320207 7.3996466941
2 0.3546304872 9.6499864399
3 0.3901678964 10.6170085342
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.810828143889964
@@ 1 2 -106.728129677379741
@@ 1 3 -106.692592268224999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0098 %
Double Excitation Contribution : 7.9902 %
||T1||/||T2|| : 3.3934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.723129 |
| 1 1 | 3 2 | 59 | | 0.521108 |
| 1 1 | 6 2 | 62 | | -0.214307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.056898 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.056793 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.057183 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.057183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2409 %
Double Excitation Contribution : 7.7591 %
||T1||/||T2|| : 3.4479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.796975 |
| 1 1 | 4 2 | 60 | | -0.395982 |
| 1 1 | 7 2 | 63 | | -0.198404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.065585 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.064949 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.056722 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.057934 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.056722 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.057934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.192084
Printed all double excitations greater than 0.055710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1599 %
Double Excitation Contribution : 7.8401 %
||T1||/||T2|| : 3.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.613250 |
| 1 1 | 3 2 | 59 | | -0.649312 |
| 1 1 | 6 2 | 62 | | 0.273719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.016522 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.017516 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.018372 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.019481 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.013932 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.014504 |
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.016347 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.017259 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.022064 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.044369 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.014252 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.049955 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.036085 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.024277 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.014524 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.018226 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.016128 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.016004 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.050972 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.050989 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.036185 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.026313 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.014248 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | 0.011617 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.019042 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.015868 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.020274 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.014465 |
| 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | -0.011384 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.011781 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.023040 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.041096 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.040049 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.047005 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.045663 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.027133 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.026484 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.018109 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.015005 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.021931 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.040980 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.039022 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.049256 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.045380 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.030765 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.027952 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | 0.019150 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.016243 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.017529 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.015308 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.021480 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.017637 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.014427 |
| 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | -0.011762 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.023040 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.041096 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.040049 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.047004 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.045663 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.027133 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.026484 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.018109 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.015005 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.021931 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.040980 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.039022 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.049256 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.045380 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.030765 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.027952 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | 0.019150 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.016243 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.017529 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.015308 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.021480 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.017637 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.014427 |
| 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | -0.011762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192000
Printed all double excitations greater than 0.011200
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= 0.390168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271936 7.399761
2 0.354635 9.650096
3 0.390173 10.617153
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.692586961483926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0164 %
Double Excitation Contribution : 7.9836 %
||T1||/||T2|| : 3.3949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.723151 |
| 1 1 | 3 2 | 59 | | 0.521130 |
| 1 1 | 6 2 | 62 | | -0.214309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.056860 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.056771 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.057152 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.057152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2469 %
Double Excitation Contribution : 7.7531 %
||T1||/||T2|| : 3.4494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.797003 |
| 1 1 | 4 2 | 60 | | -0.395989 |
| 1 1 | 7 2 | 63 | | -0.198416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.065541 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.064925 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.056693 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.057912 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.056693 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.057912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.192090
Printed all double excitations greater than 0.055689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1665 %
Double Excitation Contribution : 7.8335 %
||T1||/||T2|| : 3.4301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.613282 |
| 1 1 | 3 2 | 59 | | -0.649326 |
| 1 1 | 6 2 | 62 | | 0.273727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.016517 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.017512 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.018369 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.019478 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.013930 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.014503 |
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.016327 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.017244 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.022047 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.044335 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | 2137 | 0.014245 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.049935 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.036077 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | 2983 | -0.024272 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.014523 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | -0.018226 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.016113 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.015988 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.050936 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.050968 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.036176 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | 2985 | 0.026306 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | 3219 | 0.014248 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | 3380 | 0.011616 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | 0.019041 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.015856 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | 2408 | -0.020264 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | 0.014461 |
| 1 1 1 1 | 21 6 2 2 | 77 62 | 2988 | -0.011382 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.011779 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.023020 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.041064 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.040020 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.046978 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.045645 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.027126 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | -0.026481 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | -0.018108 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | -0.015004 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.021912 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.040950 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | -0.038997 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | 0.049230 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.045363 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.030757 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | 0.027948 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | 0.019149 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | 0.016243 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | 6503 | 0.017519 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | 6617 | 0.015300 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.021471 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | -0.017631 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | 7202 | 0.014423 |
| 2 1 2 1 | 10 6 1 2 | 122 62 | 7443 | -0.011759 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.023019 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.041064 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.040020 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.046978 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.045645 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.027126 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | -0.026481 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | -0.018108 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | -0.015004 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.021913 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.040950 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | -0.038997 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | 0.049230 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.045363 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.030757 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | 0.027948 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | 0.019149 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | 0.016243 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | 10502 | 0.017519 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | 10647 | 0.015299 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.021470 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | -0.017631 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | 11387 | 0.014423 |
| 3 1 3 1 | 10 6 1 2 | 153 62 | 11690 | -0.011759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192007
Printed all double excitations greater than 0.011195
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= 0.354635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271966 7.400585
2 0.354656 9.650693
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.728103701273824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1103 %
Double Excitation Contribution : 7.8897 %
||T1||/||T2|| : 3.4168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.723528 |
| 1 1 | 3 2 | 59 | | 0.521331 |
| 1 1 | 6 2 | 62 | | -0.214356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.056255 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.056461 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.056666 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.056666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.191948
Printed all double excitations greater than 0.056177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3324 %
Double Excitation Contribution : 7.6676 %
||T1||/||T2|| : 3.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.797377 |
| 1 1 | 4 2 | 60 | | -0.396096 |
| 1 1 | 7 2 | 63 | | -0.198473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.064934 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.064597 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.056217 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.057623 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.056217 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.057623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.192179
Printed all double excitations greater than 0.055381
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272043 7.402657
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.810717528448023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3097 %
Double Excitation Contribution : 7.6903 %
||T1||/||T2|| : 3.4646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.724210 |
| 1 1 | 3 2 | 59 | | 0.521851 |
| 1 1 | 6 2 | 62 | | -0.214617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.055774 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | -0.055619 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | -0.055619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.192156
Printed all double excitations greater than 0.055463
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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= 0.386957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2695489735 7.3348006800
2 0.3507523594 9.5444572133
3 0.3877731103 10.5518430906
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.813211191133391
@@ 1 2 -106.732007805217393
@@ 1 3 -106.694987054286642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0108 %
Double Excitation Contribution (+/-): 0.9864 % / 2.0028 %
||T1||/||T2|| : 5.6968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.733121 |
| 1 1 | 3 2 | 59 | | 0.535131 |
| 1 1 | 6 2 | 62 | | -0.215198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.006926 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007808 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009770 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007023 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010972 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007972 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008036 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007373 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010450 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024889 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.007688 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028210 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020110 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014912 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007863 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010579 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007841 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016830 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019807 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.014061 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011004 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007584 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008429 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007568 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.011423 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.013109 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021063 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024430 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.019703 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.022128 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025132 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.029283 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.021640 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.025325 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015674 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018475 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.013305 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.015871 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008829 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010841 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007138 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.009256 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.007652 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009333 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014440 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017704 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013284 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015360 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017983 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021702 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014660 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.017600 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012058 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.014313 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009581 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011561 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007896 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007209 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.007213 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.009366 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.011423 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.013109 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021063 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024430 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.019703 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.022128 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025132 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.029283 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.021640 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.025325 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015674 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018475 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.013305 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.015871 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008829 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010841 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007138 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.009256 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.007652 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009333 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014440 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017704 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013284 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015360 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017983 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021702 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014660 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.017600 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012058 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.014313 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009581 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011561 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007896 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007209 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.007213 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.009366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.006916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1237 %
Double Excitation Contribution (+/-): 0.9800 % / 1.8963 %
||T1||/||T2|| : 5.8109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789545 |
| 1 1 | 4 2 | 60 | | -0.411098 |
| 1 1 | 7 2 | 63 | | -0.241459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.007124 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.008241 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.010325 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.011644 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008983 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.011663 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.008128 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.011081 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007402 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.026736 |
| 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | 0.007682 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.031081 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.023074 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.015404 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009318 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011971 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007743 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012760 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.015249 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.011307 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.008003 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.006862 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007731 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.007231 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.007229 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.012499 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013298 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022287 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024090 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.021936 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.024427 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.024822 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.027958 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.024967 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.028680 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013596 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016319 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.014154 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.016770 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.009427 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.011508 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.007251 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.009533 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006827 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.011056 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012130 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009455 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012055 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.012807 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.014409 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011656 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014275 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007442 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.008777 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.007136 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.008601 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.006931 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.008411 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.007229 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.012499 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013297 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022287 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024090 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.021936 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.024427 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.024823 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.027958 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.024967 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.028680 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013596 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016319 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.014154 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.016770 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.009427 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.011508 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.007251 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.009533 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006827 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.011056 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012130 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009455 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012054 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.012807 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.014409 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011656 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014275 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007442 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.008777 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.007136 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.008601 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.006931 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.008411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.006784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6236 %
Double Excitation Contribution (+/-): 0.9076 % / 1.4689 %
||T1||/||T2|| : 6.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.331546 |
| 1 1 | 3 2 | 59 | | 0.308855 |
| 2 2 | 1 1 | 113 | | -0.436906 |
| 2 2 | 2 1 | 114 | | 0.340453 |
| 3 3 | 1 1 | 144 | | -0.441907 |
| 3 3 | 2 1 | 145 | | 0.344050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.008085 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.013666 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.013546 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009610 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.006647 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010484 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.012002 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.008686 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.010221 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.013921 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.007310 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.010997 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.009451 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013281 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.011299 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.010927 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.011975 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007117 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.007159 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.006341 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.007115 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.010007 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.013451 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.007472 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010431 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.008549 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.013162 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.009284 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.011021 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.007562 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.006660 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (+) 6503 | -0.006283 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011243 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014493 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.006989 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.011466 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.012019 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.013288 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.008709 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.009402 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008647 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009711 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006669 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | -0.006191 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.010274 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.013958 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.007271 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.011006 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.009439 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013296 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.011285 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.010926 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.011973 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007123 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.007157 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.006342 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.007115 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.010062 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.013489 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.007464 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010442 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.008535 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.013176 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.009286 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.011023 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.007564 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.006660 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (+) 10502 | -0.006306 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011386 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.014649 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007081 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.011566 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.012158 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.013442 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.008800 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.009503 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008746 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009825 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006742 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | -0.006263 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008560 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.011651 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015335 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016311 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010771 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010782 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007177 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009363 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011349 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008249 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008137 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | 0.013016 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.016422 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.007556 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.013071 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.010274 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015157 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013123 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012886 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013719 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.008131 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.008702 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007350 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008537 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.016507 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.007758 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.017557 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011047 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.013830 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007955 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009374 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009357 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.007275 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006730 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006387 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.013184 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.010437 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011100 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | 0.006859 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015297 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013315 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.013912 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008116 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | 0.008659 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.013030 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013887 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009466 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009471 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.008219 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008810 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007342 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.006818 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007435 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008637 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006457 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.008663 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.011789 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015516 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016502 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.010897 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.010907 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007260 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009468 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.011473 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.008340 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.006166
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= 0.387773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269558 7.335048
2 0.350761 9.544692
3 0.387780 10.552029
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 -106.694980223123665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0108 %
Double Excitation Contribution (+/-): 0.9864 % / 2.0028 %
||T1||/||T2|| : 5.6968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.733119 |
| 1 1 | 3 2 | 59 | | 0.535131 |
| 1 1 | 6 2 | 62 | | -0.215197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.006926 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007808 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009770 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007023 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010972 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007972 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008036 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007373 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010450 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024889 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.007688 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028210 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020110 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014912 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007863 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010579 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007841 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016830 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019807 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.014061 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.011004 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007584 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008429 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007568 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.011423 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.013109 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021063 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024430 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.019703 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.022128 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025132 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.029283 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.021640 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.025325 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015674 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018475 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.013305 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.015871 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008829 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010841 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007138 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.009256 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.007652 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009333 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014440 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017704 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013284 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015360 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017982 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021702 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014660 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.017600 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012058 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.014313 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009581 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011561 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007896 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007209 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.007213 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.009366 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.011423 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.013109 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021063 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024430 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.019703 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.022128 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025132 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.029283 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.021640 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.025325 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015674 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018475 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.013305 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.015871 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008829 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010841 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007138 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.009256 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.007652 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009333 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014440 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017704 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013284 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015360 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017982 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021702 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014660 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.017600 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012058 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.014313 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009581 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011561 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007896 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007209 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.007213 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.009366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.006916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1237 %
Double Excitation Contribution (+/-): 0.9800 % / 1.8963 %
||T1||/||T2|| : 5.8109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789543 |
| 1 1 | 4 2 | 60 | | -0.411096 |
| 1 1 | 7 2 | 63 | | -0.241457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.007124 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.008241 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.010325 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.011644 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008983 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.011663 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.008128 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.011081 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007402 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.026736 |
| 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | 0.007682 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.031081 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.023074 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.015404 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009318 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011971 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007743 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012760 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.015249 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.011307 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.008003 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.006862 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007731 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.007231 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.007229 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.012499 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013298 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.022287 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.024090 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.021936 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.024427 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.024822 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.027958 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.024967 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.028680 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013596 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016319 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.014154 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.016770 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.009427 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.011508 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.007251 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.009533 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006827 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.011056 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012130 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009455 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012055 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.012807 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.014409 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011656 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014275 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007442 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.008777 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.007136 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.008601 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.006931 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.008411 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.007229 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.012499 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013297 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.022287 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.024090 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.021936 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.024427 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.024823 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.027958 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.024967 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.028680 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013596 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016319 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.014154 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.016770 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.009427 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.011508 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.007251 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.009533 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006827 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.011056 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012130 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009455 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012054 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.012807 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.014409 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011656 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014275 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007442 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.008777 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.007136 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.008601 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.006931 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.008411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.006784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6236 %
Double Excitation Contribution (+/-): 0.9076 % / 1.4689 %
||T1||/||T2|| : 6.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.331549 |
| 1 1 | 3 2 | 59 | | 0.308853 |
| 2 2 | 1 1 | 113 | | -0.436906 |
| 2 2 | 2 1 | 114 | | 0.340453 |
| 3 3 | 1 1 | 144 | | -0.441907 |
| 3 3 | 2 1 | 145 | | 0.344050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.008085 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.013666 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.013547 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.009610 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | 0.006647 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010484 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.012002 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.008686 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.010221 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.013921 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.007310 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.010997 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.009452 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013281 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.011299 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.010927 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.011975 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007117 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.007160 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.006341 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.007115 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.010007 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.013450 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.007472 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010430 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.008549 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.013162 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.009284 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.011021 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.007562 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.006660 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (+) 6503 | -0.006283 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011243 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014493 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.006989 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.011466 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.012019 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.013288 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.008709 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.009402 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008647 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009711 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006669 |
| 2 1 2 1 | 1 21 1 2 | 113 77 | (-) 6405 | -0.006191 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | 0.010274 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.013958 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.007271 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.011006 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.009439 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013296 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.011285 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.010926 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.011973 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007123 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.007157 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.006342 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.007115 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.010062 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.013489 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.007464 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010442 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.008535 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.013176 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.009285 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.011022 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.007564 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.006660 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (+) 10502 | -0.006306 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011386 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.014649 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007081 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.011566 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.012158 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.013442 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.008800 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.009503 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008746 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009825 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006742 |
| 3 1 3 1 | 1 21 1 2 | 144 77 | (-) 10373 | -0.006263 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008560 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.011651 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015335 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016311 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.010771 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010782 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007177 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009363 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011349 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.008249 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008137 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | 0.013016 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.016422 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.007556 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.013071 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.010274 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015157 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.013123 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012886 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013719 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.008131 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.008702 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007350 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008537 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.016507 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.007758 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | 0.017557 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011047 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.013830 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007955 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009374 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009357 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | 0.007275 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006730 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006387 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.013184 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.010437 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011100 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | 0.006859 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015297 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013315 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.013912 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008116 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | 0.008659 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.013030 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013887 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009466 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009471 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.008219 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008810 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | 0.007342 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | -0.006818 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007435 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008637 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006457 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.008663 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.011789 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.015516 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.016502 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.010897 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.010907 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007260 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009468 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.011473 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | 0.008340 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.006166
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= 0.350761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269560 7.335094
2 0.350751 9.544427
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.732008901321336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0504 %
Double Excitation Contribution (+/-): 0.9709 % / 1.9787 %
||T1||/||T2|| : 5.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.733249 |
| 1 1 | 3 2 | 59 | | 0.535187 |
| 1 1 | 6 2 | 62 | | -0.215170 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.006899 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007793 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009740 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007002 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010955 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007959 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008039 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007264 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010334 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024619 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.007635 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.028042 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020051 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014883 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007857 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010591 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007754 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016654 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019691 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.014020 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010981 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007590 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008345 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007523 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.011238 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.012925 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.020771 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.024136 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.019466 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.021895 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.024881 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.029027 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.021500 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.025182 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015584 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018381 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.013277 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.015840 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008821 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010832 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007140 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.009256 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.007535 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009211 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014250 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017506 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013132 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.015207 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017814 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021528 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014567 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.017505 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011992 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.014244 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009559 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011538 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007888 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007135 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.007148 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.009299 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006874 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.011238 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.012925 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.020771 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.024136 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.019466 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.021895 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.024881 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.029027 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.021500 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.025182 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015584 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018381 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.013277 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.015840 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008821 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010832 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007140 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.009256 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.007535 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009211 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014250 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017506 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013132 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.015207 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017814 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021528 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014567 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.017505 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011992 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.014244 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009559 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011538 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007888 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007135 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.007148 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.009299 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.006870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1601 %
Double Excitation Contribution (+/-): 0.9654 % / 1.8745 %
||T1||/||T2|| : 5.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.789668 |
| 1 1 | 4 2 | 60 | | -0.411095 |
| 1 1 | 7 2 | 63 | | -0.241423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | 0.007098 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | 0.008226 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | 0.010294 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | 0.011626 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | 0.008986 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.011481 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.008038 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.010919 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | -0.007345 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.026470 |
| 1 1 1 1 | 9 2 2 2 | 65 58 | (-) 2138 | 0.007641 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.030908 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.023010 |
| 1 1 1 1 | 21 2 2 2 | 77 58 | (-) 2984 | -0.015375 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | -0.009311 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011984 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007662 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.012636 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | 0.015169 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | -0.011277 |
| 1 1 1 1 | 21 4 2 2 | 77 60 | (-) 2986 | 0.007987 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.006830 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007696 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.007212 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.007170 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.012312 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.013120 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.021997 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.023808 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.021693 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.024189 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.024583 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.027718 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.024816 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.028527 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | 0.013521 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | 0.016240 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.014126 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.016740 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.009420 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.011499 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.007255 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.009534 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.006773 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.010928 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.012005 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.009354 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.011946 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.012698 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.014299 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | 0.011590 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | 0.014205 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (+) 7200 | -0.007404 |
| 2 1 2 1 | 8 4 1 2 | 120 60 | (-) 7200 | -0.008737 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.007120 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.008583 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.006900 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.008378 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.007170 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.012313 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.013120 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.021997 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.023808 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.021693 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.024189 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.024583 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.027718 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.024816 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.028527 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | 0.013521 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | 0.016240 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.014126 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.016740 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.009420 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.011499 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.007255 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.009534 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.006773 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.010928 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | -0.012005 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.009354 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.011946 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.012698 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.014299 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | 0.011590 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | 0.014205 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (+) 11385 | -0.007404 |
| 3 1 3 1 | 8 4 1 2 | 151 60 | (-) 11385 | -0.008737 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.007120 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.008583 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.006901 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.008378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.006741
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269589 7.335881
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.813171472561436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1320 %
Double Excitation Contribution (+/-): 0.9382 % / 1.9298 %
||T1||/||T2|| : 5.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.733441 |
| 1 1 | 3 2 | 59 | | 0.535417 |
| 1 1 | 6 2 | 62 | | -0.215263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.006844 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007761 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009678 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.006961 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010918 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007935 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.008042 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.007042 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010102 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024068 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.007532 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.027691 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019928 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014820 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007838 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006824 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.010612 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.007581 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016295 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019459 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.013941 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010937 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.007606 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008172 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007439 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.010854 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.012553 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.020159 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.023540 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.018974 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.021421 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.024346 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.028504 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.021199 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.024888 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.015381 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.018180 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.013203 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.015770 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | -0.008795 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | -0.010807 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.007134 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.009248 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.007279 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.008960 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.013842 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.017104 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.012806 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.014894 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.017453 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.021175 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.014373 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.017315 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.011849 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.014103 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009511 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011492 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.007872 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006856 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.006983 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | 0.007006 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.009166 |
| 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | -0.006818 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.010854 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.012553 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.020159 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.023540 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.018974 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.021421 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.024346 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.028504 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.021199 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.024888 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.015381 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.018180 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.013203 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.015770 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | -0.008795 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | -0.010807 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.007134 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.009248 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.007279 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.008960 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.013842 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.017104 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.012806 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.014894 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.017453 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.021175 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.014373 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.017315 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.011849 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.014103 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009511 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011492 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.007872 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006856 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.006983 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | 0.007006 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.009166 |
| 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | -0.006818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.006774
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.408626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3261739264 8.8756440308
2 0.3453169852 9.3965531592
3 0.4081891451 11.1073916579
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.756586238175544
@@ 2 2 -106.737443179360127
@@ 2 3 -106.674571019476289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6091 %
Double Excitation Contribution : 7.3909 %
||T1||/||T2|| : 3.5398
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 | 63 | | 0.728441 |
| 1 2 | 3 1 | 65 | | 0.516512 |
| 1 2 | 6 1 | 68 | | -0.205333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.063184 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.055813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192467
Printed all double excitations greater than 0.054372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3784 %
Double Excitation Contribution : 7.6216 %
||T1||/||T2|| : 3.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.758515 |
| 2 1 | 2 2 | 33 | | -0.509330 |
| 2 1 | 3 2 | 34 | | -0.202994 |
| 2 1 | 4 2 | 35 | | 0.192923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.057790 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.056838 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.056320 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.059729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192227
Printed all double excitations greater than 0.055215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9608 %
Double Excitation Contribution : 7.0392 %
||T1||/||T2|| : 3.6340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 64 | | 0.795965 |
| 1 2 | 4 1 | 66 | | -0.399852 |
| 1 2 | 7 1 | 69 | | -0.199573 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.053203 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.061563 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.063490 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.053666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192832
Printed all double excitations greater than 0.053063
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= 0.408189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326173 8.875621
2 0.345316 9.396526
3 0.408188 11.107363
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 -106.674572057275213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6091 %
Double Excitation Contribution : 7.3909 %
||T1||/||T2|| : 3.5398
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 | 63 | | 0.728441 |
| 1 2 | 3 1 | 65 | | 0.516512 |
| 1 2 | 6 1 | 68 | | -0.205333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.063184 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.055813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192467
Printed all double excitations greater than 0.054372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3784 %
Double Excitation Contribution : 7.6216 %
||T1||/||T2|| : 3.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.758515 |
| 2 1 | 2 2 | 33 | | -0.509330 |
| 2 1 | 3 2 | 34 | | -0.202994 |
| 2 1 | 4 2 | 35 | | 0.192922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.057790 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.056838 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.056320 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.059729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192227
Printed all double excitations greater than 0.055215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9608 %
Double Excitation Contribution : 7.0392 %
||T1||/||T2|| : 3.6340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 64 | | 0.795965 |
| 1 2 | 4 1 | 66 | | -0.399852 |
| 1 2 | 7 1 | 69 | | -0.199573 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.053203 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.061563 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.063490 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.053666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192832
Printed all double excitations greater than 0.053063
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= 0.345316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326165 8.875405
2 0.345347 9.397366
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.737413319138554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7303 %
Double Excitation Contribution : 7.2697 %
||T1||/||T2|| : 3.5715
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 | 63 | | 0.728982 |
| 1 2 | 3 1 | 65 | | 0.516805 |
| 1 2 | 6 1 | 68 | | -0.205418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062591 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.055470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.192593
Printed all double excitations greater than 0.053925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5216 %
Double Excitation Contribution : 7.4784 %
||T1||/||T2|| : 3.5174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.759234 |
| 2 1 | 2 2 | 33 | | -0.509596 |
| 2 1 | 3 2 | 34 | | -0.203081 |
| 2 1 | 4 2 | 35 | | 0.192966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.056982 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.056017 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.055358 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.059182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.192376
Printed all double excitations greater than 0.054693
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326164 8.875373
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.756596192788891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7650 %
Double Excitation Contribution : 7.2350 %
||T1||/||T2|| : 3.5808
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 | 63 | | 0.729118 |
| 1 2 | 3 1 | 65 | | 0.516896 |
| 1 2 | 6 1 | 68 | | -0.205452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062420 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.055368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.192629
Printed all double excitations greater than 0.053796
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.406113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3231330325 8.7928970978
2 0.3435711626 9.3490469098
3 0.4059988587 11.0477909319
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.759627132102466
@@ 2 2 -106.739189001955040
@@ 2 3 -106.676761305922199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5083 %
Double Excitation Contribution (+/-): 0.6881 % / 1.8035 %
||T1||/||T2|| : 6.2557
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 | 63 | | 0.732830 |
| 1 2 | 3 1 | 65 | | 0.528761 |
| 1 2 | 6 1 | 68 | | -0.211574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.022173 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015960 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010933 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008043 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.012604 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.023808 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.022930 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.030002 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027473 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020167 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006829 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.018392 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.012144 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009958 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006427 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007217 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013167 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.008705 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007275 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006962 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008517 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013253 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.016171 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.012109 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.014105 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016694 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019997 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013447 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.015997 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.011273 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.013292 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008843 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010725 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.007048 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007380 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006680 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | 0.006629 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.008773 |
| 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | 0.006563 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007626 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013658 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009147 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008962 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010006 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.006583 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008154 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.010551 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.012101 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019558 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022535 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.018273 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.020586 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.023525 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.027181 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.020186 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.023353 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014712 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017209 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.012413 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.014860 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.008134 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009765 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006678 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007965 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006329 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.006703 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.015218 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015263 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010854 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008072 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.008542 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.019106 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.012382 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007014 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.019738 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013425 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.008625 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007626 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.008607 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.022394 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008606 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016515 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.015706 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021415 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.018894 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.015100 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006733 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | 0.006845 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009738 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007189 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007232 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006761 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.006314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2070 %
Double Excitation Contribution (+/-): 0.8687 % / 1.9243 %
||T1||/||T2|| : 5.8994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.764598 |
| 2 1 | 2 2 | 33 | | -0.530797 |
| 2 1 | 3 2 | 34 | | -0.216724 |
| 2 1 | 4 2 | 35 | | 0.211349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007312 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010185 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008078 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011332 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008525 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.012544 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014510 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.023875 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.018858 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.023281 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.023332 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028528 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.023661 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.027215 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.014542 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017301 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013951 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016311 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.009331 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011196 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007306 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009384 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.012441 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013324 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022407 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024357 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.021462 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.023435 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.025588 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028617 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023726 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.027096 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014754 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017279 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013785 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016238 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009166 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011131 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007174 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009343 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018130 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019573 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013853 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010487 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007408 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006844 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015156 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008698 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014296 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.013067 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019568 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.014641 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017215 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.010539 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012793 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009570 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011027 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006880 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007752 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006770 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007240 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009653 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009861 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.009234 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008878 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.028319 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007252 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.030104 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.021555 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.015150 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008671 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.006857 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007679 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007582 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.007947 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.008665 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.014796 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016263 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.013333 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.014836 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017669 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.019776 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.014829 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.017238 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.011060 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.012702 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009275 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010941 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007511 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007201 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.011167 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.006685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4875 %
Double Excitation Contribution (+/-): 0.7227 % / 1.7898 %
||T1||/||T2|| : 6.2291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 64 | | 0.791130 |
| 1 2 | 4 1 | 66 | | -0.422327 |
| 1 2 | 7 1 | 69 | | -0.219047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.007196 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.007114 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.009072 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.007703 |
| 2 1 1 1 | 31 27 1 2 | 31 83 | (+) 11019 | -0.010120 |
| 2 1 1 1 | 31 27 1 2 | 31 83 | (-) 11019 | 0.008818 |
| 2 1 1 1 | 1 27 2 2 | 32 83 | (-) 11020 | -0.008629 |
| 2 1 1 1 | 2 27 2 2 | 33 83 | (-) 11021 | 0.008280 |
| 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | 0.008000 |
| 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.025393 |
| 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | 0.025171 |
| 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.019058 |
| 2 1 1 1 | 20 27 2 2 | 51 83 | (-) 11039 | 0.011000 |
| 2 1 1 1 | 29 27 2 2 | 60 83 | (-) 11048 | 0.009337 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.006358 |
| 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | -0.006672 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.013148 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | 0.011917 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.016293 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015380 |
| 2 1 1 1 | 9 30 2 2 | 40 86 | (-) 11430 | 0.010487 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.010271 |
| 2 1 1 1 | 14 30 2 2 | 45 86 | (-) 11435 | -0.006836 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.007793 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.007283 |
| 2 1 1 1 | 23 42 2 2 | 54 98 | (+) 13052 | 0.008072 |
| 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.016643 |
| 2 1 1 1 | 27 45 2 2 | 58 101 | (+) 13458 | 0.008091 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.006373 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.006721 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007698 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.008267 |
| 1 1 2 1 | 54 26 1 2 | 116 82 | (-) 10970 | 0.009431 |
| 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.013606 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.025305 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.025187 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.030599 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.030912 |
| 1 1 2 1 | 32 27 1 2 | 94 83 | (-) 11082 | -0.019000 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.009375 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.019601 |
| 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | 0.012951 |
| 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.010307 |
| 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.009522 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.011468 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.012610 |
| 1 1 2 1 | 10 28 1 2 | 72 84 | (+) 11194 | 0.009080 |
| 1 1 2 1 | 55 29 1 2 | 117 85 | (-) 11373 | -0.012500 |
| 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | -0.006433 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | -0.010631 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.011644 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | -0.009003 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | 0.011647 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | 0.012375 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.013834 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011198 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013578 |
| 1 1 2 1 | 9 30 1 2 | 71 86 | (+) 11461 | -0.007159 |
| 1 1 2 1 | 9 30 1 2 | 71 86 | (-) 11461 | 0.008395 |
| 1 1 2 1 | 11 30 1 2 | 73 86 | (+) 11463 | 0.006820 |
| 1 1 2 1 | 11 30 1 2 | 73 86 | (-) 11463 | -0.008255 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.007217 |
| 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.021309 |
| 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | -0.009989 |
| 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.006610 |
| 1 1 2 1 | 20 34 1 2 | 82 90 | (+) 12008 | 0.007302 |
| 1 1 2 1 | 8 41 1 2 | 70 97 | (+) 12934 | 0.022386 |
| 1 1 2 1 | 10 41 1 2 | 72 97 | (+) 12936 | -0.010927 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.006727 |
| 4 1 3 1 | 4 26 1 2 | 122 82 | (-) 10976 | 0.010588 |
| 4 1 3 1 | 14 26 1 2 | 132 82 | (-) 10986 | 0.007318 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.020670 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.022501 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.020443 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.023080 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | -0.023156 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | 0.025999 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.023444 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.026685 |
| 4 1 3 1 | 7 27 1 2 | 125 83 | (+) 11113 | 0.012595 |
| 4 1 3 1 | 7 27 1 2 | 125 83 | (-) 11113 | -0.015014 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.006765 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.007767 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.013167 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.015662 |
| 4 1 3 1 | 12 27 1 2 | 130 83 | (+) 11118 | -0.008654 |
| 4 1 3 1 | 12 27 1 2 | 130 83 | (-) 11118 | 0.010311 |
| 4 1 3 1 | 14 27 1 2 | 132 83 | (+) 11120 | -0.006750 |
| 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.008124 |
| 4 1 3 1 | 16 27 1 2 | 134 83 | (-) 11122 | 0.007276 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.006994 |
| 4 1 3 1 | 5 29 1 2 | 123 85 | (-) 11379 | -0.012622 |
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.009461 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006821 |
| 4 1 3 1 | 4 51 1 2 | 122 107 | (+) 14326 | 0.009747 |
| 1 2 2 2 | 56 5 1 1 | 118 117 | (-) 15662 | -0.007749 |
| 1 2 2 2 | 18 7 1 1 | 80 119 | (+) 15892 | 0.007988 |
| 1 3 2 3 | 22 21 1 1 | 84 164 | (-) 21926 | -0.007749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.006340
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= 0.405999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323132 8.792870
2 0.343570 9.349016
3 0.405998 11.047764
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.676762278825734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5083 %
Double Excitation Contribution (+/-): 0.6881 % / 1.8035 %
||T1||/||T2|| : 6.2557
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 | 63 | | 0.732830 |
| 1 2 | 3 1 | 65 | | 0.528762 |
| 1 2 | 6 1 | 68 | | -0.211574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.022173 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015960 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010933 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008043 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.012604 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.023808 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.022930 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.030002 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027473 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020167 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006829 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.018392 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.012144 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009958 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006427 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007217 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013167 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.008705 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007275 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006962 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008517 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.013253 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.016171 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.012109 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.014105 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016694 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019997 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013447 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.015997 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.011273 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.013292 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008843 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010725 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.007048 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007380 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006680 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | 0.006629 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.008773 |
| 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | 0.006563 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007626 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013658 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009147 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008962 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010006 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.006583 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008154 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.010551 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.012101 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019558 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022535 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.018273 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.020586 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.023525 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.027182 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.020186 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.023353 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014712 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017209 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.012413 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.014860 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.008134 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009765 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006678 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007965 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006329 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.006703 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.015218 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015263 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010854 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008072 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.008542 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.019106 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.012382 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007014 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.019738 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013425 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.008625 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007626 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.008607 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.022394 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008606 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016515 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.015706 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021415 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.018894 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.015100 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006733 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | 0.006845 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009738 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007189 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007232 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006761 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.006314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2070 %
Double Excitation Contribution (+/-): 0.8687 % / 1.9243 %
||T1||/||T2|| : 5.8994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.764598 |
| 2 1 | 2 2 | 33 | | -0.530797 |
| 2 1 | 3 2 | 34 | | -0.216724 |
| 2 1 | 4 2 | 35 | | 0.211349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007312 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010185 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008078 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011332 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008525 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.012544 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014510 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.023875 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.018858 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.023281 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.023332 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028528 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.023661 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.027215 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.014542 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017301 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013951 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016311 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.009331 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011196 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007306 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009384 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.012441 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013324 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.022407 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024357 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.021462 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.023435 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.025588 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028617 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023726 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.027096 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014754 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017279 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013785 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016238 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009166 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011131 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007174 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009343 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018130 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019573 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013853 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010487 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007408 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006844 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015156 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008698 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014296 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.013067 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019568 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.014641 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017215 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.010539 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012793 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009570 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011027 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006880 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007752 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006770 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007240 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009653 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009861 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.009234 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008878 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.028319 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007252 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.030104 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.021555 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.015150 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008671 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.006857 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007679 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007582 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.007947 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.008665 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.014796 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016263 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.013333 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.014836 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017669 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.019776 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.014829 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.017238 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.011060 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.012702 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009275 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010941 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007511 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007201 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.011167 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.006685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4875 %
Double Excitation Contribution (+/-): 0.7227 % / 1.7898 %
||T1||/||T2|| : 6.2291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 64 | | 0.791130 |
| 1 2 | 4 1 | 66 | | -0.422327 |
| 1 2 | 7 1 | 69 | | -0.219047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.007196 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.007114 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.009072 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.007702 |
| 2 1 1 1 | 31 27 1 2 | 31 83 | (+) 11019 | -0.010120 |
| 2 1 1 1 | 31 27 1 2 | 31 83 | (-) 11019 | 0.008818 |
| 2 1 1 1 | 1 27 2 2 | 32 83 | (-) 11020 | -0.008629 |
| 2 1 1 1 | 2 27 2 2 | 33 83 | (-) 11021 | 0.008280 |
| 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | 0.008000 |
| 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.025393 |
| 2 1 1 1 | 12 27 2 2 | 43 83 | (-) 11031 | 0.025171 |
| 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.019058 |
| 2 1 1 1 | 20 27 2 2 | 51 83 | (-) 11039 | 0.011000 |
| 2 1 1 1 | 29 27 2 2 | 60 83 | (-) 11048 | 0.009337 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.006358 |
| 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | -0.006672 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.013148 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | 0.011917 |
| 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | -0.016293 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015380 |
| 2 1 1 1 | 9 30 2 2 | 40 86 | (-) 11430 | 0.010487 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.010271 |
| 2 1 1 1 | 14 30 2 2 | 45 86 | (-) 11435 | -0.006836 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.007793 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.007283 |
| 2 1 1 1 | 23 42 2 2 | 54 98 | (+) 13052 | 0.008072 |
| 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.016643 |
| 2 1 1 1 | 27 45 2 2 | 58 101 | (+) 13458 | 0.008091 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.006373 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.006721 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007698 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.008267 |
| 1 1 2 1 | 54 26 1 2 | 116 82 | (-) 10970 | 0.009431 |
| 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.013606 |
| 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.025305 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.025187 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | 0.030599 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.030912 |
| 1 1 2 1 | 32 27 1 2 | 94 83 | (-) 11082 | -0.019000 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.009375 |
| 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.019601 |
| 1 1 2 1 | 37 27 1 2 | 99 83 | (-) 11087 | 0.012951 |
| 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | 0.010307 |
| 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.009522 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.011468 |
| 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.012610 |
| 1 1 2 1 | 10 28 1 2 | 72 84 | (+) 11194 | 0.009080 |
| 1 1 2 1 | 55 29 1 2 | 117 85 | (-) 11373 | -0.012500 |
| 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | -0.006433 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | -0.010631 |
| 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.011644 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | -0.009003 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | 0.011647 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | 0.012375 |
| 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | -0.013834 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011198 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013578 |
| 1 1 2 1 | 9 30 1 2 | 71 86 | (+) 11461 | -0.007159 |
| 1 1 2 1 | 9 30 1 2 | 71 86 | (-) 11461 | 0.008395 |
| 1 1 2 1 | 11 30 1 2 | 73 86 | (+) 11463 | 0.006820 |
| 1 1 2 1 | 11 30 1 2 | 73 86 | (-) 11463 | -0.008255 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.007217 |
| 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.021309 |
| 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | -0.009989 |
| 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.006610 |
| 1 1 2 1 | 20 34 1 2 | 82 90 | (+) 12008 | 0.007302 |
| 1 1 2 1 | 8 41 1 2 | 70 97 | (+) 12934 | 0.022386 |
| 1 1 2 1 | 10 41 1 2 | 72 97 | (+) 12936 | -0.010927 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.006727 |
| 4 1 3 1 | 4 26 1 2 | 122 82 | (-) 10976 | 0.010588 |
| 4 1 3 1 | 14 26 1 2 | 132 82 | (-) 10986 | 0.007318 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.020670 |
| 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.022501 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | 0.020443 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.023080 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | -0.023156 |
| 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | 0.025999 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.023444 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.026685 |
| 4 1 3 1 | 7 27 1 2 | 125 83 | (+) 11113 | 0.012595 |
| 4 1 3 1 | 7 27 1 2 | 125 83 | (-) 11113 | -0.015014 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.006765 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.007767 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.013167 |
| 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.015662 |
| 4 1 3 1 | 12 27 1 2 | 130 83 | (+) 11118 | -0.008654 |
| 4 1 3 1 | 12 27 1 2 | 130 83 | (-) 11118 | 0.010311 |
| 4 1 3 1 | 14 27 1 2 | 132 83 | (+) 11120 | -0.006750 |
| 4 1 3 1 | 14 27 1 2 | 132 83 | (-) 11120 | 0.008124 |
| 4 1 3 1 | 16 27 1 2 | 134 83 | (-) 11122 | 0.007276 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.006994 |
| 4 1 3 1 | 5 29 1 2 | 123 85 | (-) 11379 | -0.012622 |
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.009461 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006821 |
| 4 1 3 1 | 4 51 1 2 | 122 107 | (+) 14326 | 0.009747 |
| 1 2 2 2 | 56 5 1 1 | 118 117 | (-) 15662 | -0.007749 |
| 1 2 2 2 | 18 7 1 1 | 80 119 | (+) 15892 | 0.007988 |
| 1 3 2 3 | 22 21 1 1 | 84 164 | (-) 21926 | -0.007749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.006340
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= 0.343570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323087 8.791655
2 0.343575 9.349151
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.739185190984429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5545 %
Double Excitation Contribution (+/-): 0.6726 % / 1.7729 %
||T1||/||T2|| : 6.3159
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 | 63 | | 0.733059 |
| 1 2 | 3 1 | 65 | | 0.528861 |
| 1 2 | 6 1 | 68 | | -0.211611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021946 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015882 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010900 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008060 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.012394 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.023469 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.022647 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.029703 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027295 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020055 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006809 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.018351 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.012131 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009957 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006401 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007202 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013138 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.008695 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007273 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006800 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008356 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.012993 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.015914 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.011899 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.013899 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016464 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019773 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013321 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.015873 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.011185 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.013205 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008814 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010695 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.007039 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007211 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006583 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | 0.006544 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.008689 |
| 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | 0.006528 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007607 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013576 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009093 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008925 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.009986 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.006589 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008170 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.010299 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.011860 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019160 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022152 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.017947 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.020273 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.023182 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.026850 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.019990 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.023163 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014586 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017087 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.012371 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.014817 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.008121 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009753 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006678 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007965 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006271 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.006665 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014940 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015116 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010804 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008048 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.008465 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018696 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.012121 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006976 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.019502 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013270 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.008362 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007421 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.008376 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021968 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008468 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016290 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.015519 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021211 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.018776 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.015020 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006694 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | 0.006812 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009705 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007164 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007225 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006778 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.006255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2649 %
Double Excitation Contribution (+/-): 0.8483 % / 1.8868 %
||T1||/||T2|| : 5.9634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.764953 |
| 2 1 | 2 2 | 33 | | -0.530852 |
| 2 1 | 3 2 | 34 | | -0.216831 |
| 2 1 | 4 2 | 35 | | 0.211310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007268 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010137 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008056 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011307 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008532 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.012234 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014192 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.023396 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.018502 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.022894 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.022952 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028116 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.023413 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.026970 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.014400 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017152 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013900 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016260 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.009317 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011179 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007308 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009382 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.012120 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.013023 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.021903 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.023877 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.021051 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.023043 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.025160 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028201 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023475 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.026850 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014606 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017130 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013734 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016187 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009151 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011115 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007176 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009343 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017844 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019405 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013796 |
| 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010456 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007419 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006661 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.014884 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008546 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014079 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.012886 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019331 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.014500 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017077 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.010450 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012696 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009536 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010992 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006805 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007706 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.006724 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007182 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009384 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.009630 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.008996 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008752 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.027829 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007195 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.029821 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.021460 |
| 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.015104 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.008660 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.006827 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007662 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007568 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.007761 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.008493 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.014501 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.015987 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.013097 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.014612 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017413 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.019530 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.014685 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.017096 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010961 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.012605 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009240 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.010906 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.007498 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007166 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.011192 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197246
Printed all double excitations greater than 0.006615
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323076 8.791351
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.759683962762395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5688 %
Double Excitation Contribution (+/-): 0.6679 % / 1.7633 %
||T1||/||T2|| : 6.3350
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 | 63 | | 0.733088 |
| 1 2 | 3 1 | 65 | | 0.528895 |
| 1 2 | 6 1 | 68 | | -0.211632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021872 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015855 |
| 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.010887 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | 0.008065 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.012328 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.023363 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.022557 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.029607 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027236 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.020018 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.006801 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.018337 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | 0.012127 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.009957 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006391 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007196 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.013128 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.008691 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007272 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006753 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.008307 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.012915 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.015835 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.011837 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.013837 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.016393 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.019703 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013281 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.015834 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.011156 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.013177 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008804 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010685 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.007036 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007162 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006555 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | 0.006518 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | -0.008664 |
| 2 1 1 1 | 17 33 1 2 | 17 89 | (-) 11809 | 0.006516 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007598 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013549 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.009076 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008911 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.009977 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.006590 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008176 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.010223 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.011784 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.019038 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.022031 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.017846 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.020173 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.023075 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.026744 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.019928 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.023101 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.014548 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.017048 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.012358 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.014804 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | -0.008117 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | 0.009749 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006678 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.007965 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.006254 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.006653 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.014856 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | 0.015068 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010786 |
| 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | 0.008038 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | -0.008441 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018570 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.012044 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006962 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.019427 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | 0.013221 |
| 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | 0.008284 |
| 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | -0.007359 |
| 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.008306 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.021835 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008425 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.016220 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.015461 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.021147 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.018738 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014994 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.006682 |
| 4 1 3 1 | 2 32 1 2 | 120 88 | (-) 11778 | 0.006802 |
| 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.009692 |
| 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | 0.007154 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.007224 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | 0.006783 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.006237
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.408626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3261739264 8.8756440308
2 0.3453169852 9.3965531592
3 0.4081891451 11.1073916579
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.756586238175487
@@ 3 2 -106.737443179360127
@@ 3 3 -106.674571019476232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6091 %
Double Excitation Contribution : 7.3909 %
||T1||/||T2|| : 3.5398
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 | 79 | | 0.728441 |
| 1 3 | 3 1 | 81 | | 0.516512 |
| 1 3 | 6 1 | 84 | | -0.205333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.063184 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.055813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192467
Printed all double excitations greater than 0.054372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3784 %
Double Excitation Contribution : 7.6216 %
||T1||/||T2|| : 3.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.758515 |
| 3 1 | 2 2 | 33 | | -0.509330 |
| 3 1 | 3 2 | 34 | | -0.202994 |
| 3 1 | 4 2 | 35 | | 0.192923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.056838 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.057790 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.056320 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.059729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192227
Printed all double excitations greater than 0.055215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9608 %
Double Excitation Contribution : 7.0392 %
||T1||/||T2|| : 3.6340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 80 | | 0.795965 |
| 1 3 | 4 1 | 82 | | -0.399852 |
| 1 3 | 7 1 | 85 | | -0.199573 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.053666 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.053203 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.061563 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.063490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192832
Printed all double excitations greater than 0.053063
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= 0.408189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326173 8.875621
2 0.345316 9.396526
3 0.408188 11.107363
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 -106.674572057275157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6091 %
Double Excitation Contribution : 7.3909 %
||T1||/||T2|| : 3.5398
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 | 79 | | 0.728441 |
| 1 3 | 3 1 | 81 | | 0.516512 |
| 1 3 | 6 1 | 84 | | -0.205333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.063184 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.055813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192467
Printed all double excitations greater than 0.054372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3784 %
Double Excitation Contribution : 7.6216 %
||T1||/||T2|| : 3.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.758515 |
| 3 1 | 2 2 | 33 | | -0.509330 |
| 3 1 | 3 2 | 34 | | -0.202994 |
| 3 1 | 4 2 | 35 | | 0.192922 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.056838 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.057790 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.056320 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.059729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192227
Printed all double excitations greater than 0.055215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9608 %
Double Excitation Contribution : 7.0392 %
||T1||/||T2|| : 3.6340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 80 | | 0.795965 |
| 1 3 | 4 1 | 82 | | -0.399852 |
| 1 3 | 7 1 | 85 | | -0.199573 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.053666 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.053203 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.061563 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.063490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.192832
Printed all double excitations greater than 0.053063
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= 0.345316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326165 8.875405
2 0.345347 9.397366
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.737413319138554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7303 %
Double Excitation Contribution : 7.2697 %
||T1||/||T2|| : 3.5715
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 | 79 | | 0.728982 |
| 1 3 | 3 1 | 81 | | 0.516805 |
| 1 3 | 6 1 | 84 | | -0.205418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062591 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.055470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.192593
Printed all double excitations greater than 0.053925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5216 %
Double Excitation Contribution : 7.4784 %
||T1||/||T2|| : 3.5174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.759234 |
| 3 1 | 2 2 | 33 | | -0.509596 |
| 3 1 | 3 2 | 34 | | -0.203081 |
| 3 1 | 4 2 | 35 | | 0.192966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.056017 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.056982 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.055358 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.059182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.192376
Printed all double excitations greater than 0.054693
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326164 8.875373
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.756596192788834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7650 %
Double Excitation Contribution : 7.2350 %
||T1||/||T2|| : 3.5808
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 | 79 | | 0.729118 |
| 1 3 | 3 1 | 81 | | 0.516896 |
| 1 3 | 6 1 | 84 | | -0.205452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062420 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.055368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.192629
Printed all double excitations greater than 0.053796
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.406113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3231330322 8.7928970898
2 0.3435711629 9.3490469165
3 0.4059988591 11.0477909432
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.759627132396716
@@ 3 2 -106.739189001706677
@@ 3 3 -106.676761305504911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5083 %
Double Excitation Contribution (+/-): 0.6881 % / 1.8035 %
||T1||/||T2|| : 6.2557
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 | 79 | | 0.732830 |
| 1 3 | 3 1 | 81 | | 0.528762 |
| 1 3 | 6 1 | 84 | | -0.211574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008962 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010006 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.006583 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.012101 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022535 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.020586 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.027181 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.023353 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017209 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.014860 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009765 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007965 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.012604 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.023808 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.022930 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.030002 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027473 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020167 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006829 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.018392 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.012144 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009958 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.015218 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015263 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010854 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008072 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.015100 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013167 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.008705 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007275 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007380 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007014 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008154 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.019106 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.012382 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007232 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.008625 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007626 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.008607 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.022394 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.022173 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015960 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010933 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008043 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006329 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.006703 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006427 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007217 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008517 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.016171 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.014105 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019997 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.015997 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.013292 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010725 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.007048 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008606 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016515 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.015706 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021415 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.018894 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006680 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.008773 |
| 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | 0.006563 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.008542 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006733 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | 0.006845 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.019738 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013425 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007626 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013658 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009147 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006761 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009738 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007189 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007232 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.018273 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.020186 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013447 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.012413 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008843 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.010551 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006962 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.012109 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014712 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.011273 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.008134 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006678 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019558 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013253 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.023525 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016694 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | -0.006629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.006314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2070 %
Double Excitation Contribution (+/-): 0.8687 % / 1.9243 %
||T1||/||T2|| : 5.8994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.764598 |
| 3 1 | 2 2 | 33 | | -0.530797 |
| 3 1 | 3 2 | 34 | | -0.216724 |
| 3 1 | 4 2 | 35 | | 0.211349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007312 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010185 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008078 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011332 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008525 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013324 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024357 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.023435 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028617 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.027096 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017279 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016238 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011131 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009343 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.012544 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014510 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.023875 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.018858 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.023281 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023332 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028528 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023661 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.027215 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014542 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017301 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013951 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016311 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009331 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011196 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007306 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009384 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018130 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019573 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013853 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010487 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007408 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008665 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016263 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014836 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019776 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017238 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012702 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010941 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006880 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007752 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007240 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006770 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007511 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009653 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009861 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.009234 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008878 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.028319 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007252 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.030104 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.021555 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.015150 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008671 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.011167 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.006857 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007679 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.006844 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015156 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008698 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.014296 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.013067 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.019568 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.014641 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.017215 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.010539 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012793 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009570 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011027 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007582 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007104 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007201 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.023726 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.014755 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013785 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.009166 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007174 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.007947 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.014796 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.013333 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017669 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.014829 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.011060 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009275 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.012441 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022407 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.021462 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.025588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.006685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4875 %
Double Excitation Contribution (+/-): 0.7227 % / 1.7898 %
||T1||/||T2|| : 6.2291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 80 | | 0.791130 |
| 1 3 | 4 1 | 82 | | -0.422327 |
| 1 3 | 7 1 | 85 | | -0.219047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.006721 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.008267 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.007196 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.007114 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.009072 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.007703 |
| 3 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.010120 |
| 3 1 1 1 | 1 48 1 2 | 1 104 | (-) 13803 | 0.008818 |
| 3 1 1 1 | 2 48 1 2 | 2 104 | (-) 13804 | -0.008629 |
| 3 1 1 1 | 3 48 1 2 | 3 104 | (-) 13805 | 0.008280 |
| 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | 0.008000 |
| 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.025393 |
| 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | 0.025171 |
| 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.019058 |
| 3 1 1 1 | 21 48 1 2 | 21 104 | (-) 13823 | 0.011000 |
| 3 1 1 1 | 30 48 1 2 | 30 104 | (-) 13832 | 0.009337 |
| 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.012610 |
| 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.022501 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.023080 |
| 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | 0.025999 |
| 3 1 1 1 | 11 49 2 2 | 42 105 | (+) 13978 | 0.009080 |
| 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | -0.006433 |
| 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.011644 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | 0.011647 |
| 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.013834 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013578 |
| 3 1 1 1 | 10 51 1 2 | 10 107 | (-) 14214 | 0.008395 |
| 3 1 1 1 | 12 51 1 2 | 12 107 | (-) 14216 | -0.008255 |
| 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | -0.006672 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.013148 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | 0.011917 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.016293 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015380 |
| 3 1 1 1 | 10 51 2 2 | 41 107 | (-) 14245 | 0.010487 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.010271 |
| 3 1 1 1 | 15 51 2 2 | 46 107 | (-) 14250 | -0.006836 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.007793 |
| 3 1 1 1 | 21 55 2 2 | 52 111 | (+) 14792 | 0.007302 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.026685 |
| 4 1 2 1 | 2 48 1 2 | 64 104 | (-) 13866 | -0.015014 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.007767 |
| 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.015662 |
| 4 1 2 1 | 7 48 1 2 | 69 104 | (-) 13871 | 0.010311 |
| 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.008124 |
| 4 1 2 1 | 11 48 1 2 | 73 104 | (-) 13875 | 0.007276 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.007217 |
| 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.021309 |
| 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | -0.009989 |
| 1 1 3 1 | 44 35 1 2 | 122 91 | (-) 12182 | -0.007749 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.006727 |
| 1 1 3 1 | 8 47 1 2 | 86 103 | (-) 13754 | 0.009431 |
| 1 1 3 1 | 14 47 1 2 | 92 103 | (-) 13760 | 0.010588 |
| 1 1 3 1 | 24 47 1 2 | 102 103 | (-) 13770 | 0.007318 |
| 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.013606 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.025305 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.025187 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.030599 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.030912 |
| 1 1 3 1 | 17 48 1 2 | 95 104 | (-) 13897 | -0.019000 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.009375 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.019601 |
| 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | 0.012951 |
| 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.010307 |
| 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.009522 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.006358 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.006994 |
| 1 1 3 1 | 9 50 1 2 | 87 106 | (-) 14157 | -0.012500 |
| 1 1 3 1 | 15 50 1 2 | 93 106 | (-) 14163 | -0.012622 |
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.009461 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006821 |
| 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.006610 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.007283 |
| 3 2 1 2 | 9 6 2 1 | 40 118 | (+) 15718 | 0.022386 |
| 3 2 1 2 | 11 6 2 1 | 42 118 | (+) 15720 | -0.010927 |
| 3 2 1 2 | 24 7 1 1 | 24 119 | (+) 15836 | 0.008072 |
| 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.016643 |
| 3 2 1 2 | 28 10 1 1 | 28 122 | (+) 16242 | 0.008091 |
| 3 2 1 2 | 19 28 2 1 | 50 140 | (+) 18676 | 0.007988 |
| 1 2 3 2 | 14 16 1 1 | 92 128 | (+) 17110 | 0.009747 |
| 1 2 3 2 | 10 26 1 1 | 88 138 | (-) 18446 | 0.007749 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.020443 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.023444 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011198 |
| 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.013167 |
| 4 1 1 2 | 16 42 2 1 | 32 104 | (+) 33030 | -0.006820 |
| 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.011468 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | 0.009003 |
| 3 1 2 2 | 12 39 1 1 | 44 101 | (+) 32760 | -0.012595 |
| 3 1 2 2 | 14 39 1 1 | 46 101 | (+) 32762 | 0.007159 |
| 3 1 2 2 | 24 46 1 1 | 56 108 | (+) 33430 | 0.008654 |
| 3 1 2 2 | 10 49 1 1 | 42 111 | (+) 33698 | 0.006750 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.006373 |
| 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.020670 |
| 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | 0.010631 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007698 |
| 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | 0.023156 |
| 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | -0.012375 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.006765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.006340
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= 0.405999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323132 8.792870
2 0.343570 9.349016
3 0.405998 11.047764
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.676762278010017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5083 %
Double Excitation Contribution (+/-): 0.6881 % / 1.8035 %
||T1||/||T2|| : 6.2557
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 | 79 | | 0.732830 |
| 1 3 | 3 1 | 81 | | 0.528762 |
| 1 3 | 6 1 | 84 | | -0.211574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008962 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010006 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.006583 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.012101 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022535 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.020586 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.027182 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.023353 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017209 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.014860 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009765 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007965 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.012604 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.023808 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.022930 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.030002 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027473 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020167 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006829 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.018392 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.012144 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009958 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.015218 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015263 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010854 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008072 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.015100 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013167 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.008705 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007275 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007380 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007014 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008154 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.019106 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.012382 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007232 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.008625 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007626 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.008607 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.022394 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.022173 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015960 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010933 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008043 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006329 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.006703 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006427 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007217 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008517 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.016171 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.014105 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019997 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.015997 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.013292 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010725 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.007048 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008606 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016515 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.015706 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021415 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.018894 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006680 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.008773 |
| 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | 0.006563 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.008542 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006733 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | 0.006845 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.019738 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013425 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007626 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013658 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009147 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006761 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009738 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007189 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007232 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.018273 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.020186 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013447 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.012413 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008843 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.010551 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006962 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.012109 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014712 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.011273 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.008134 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006678 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019558 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.013253 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.023525 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016694 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | -0.006629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.006314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2070 %
Double Excitation Contribution (+/-): 0.8687 % / 1.9243 %
||T1||/||T2|| : 5.8994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.764598 |
| 3 1 | 2 2 | 33 | | -0.530797 |
| 3 1 | 3 2 | 34 | | -0.216724 |
| 3 1 | 4 2 | 35 | | 0.211349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007312 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010185 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008078 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011332 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008525 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013324 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024357 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.023435 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028617 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.027096 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017279 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016238 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011131 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009343 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.012544 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014510 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.023875 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.018858 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.023281 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023332 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028528 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023661 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.027215 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014542 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017301 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013951 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016311 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009331 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011196 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007306 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009384 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018130 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019573 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013853 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010487 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007408 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008665 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016263 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014836 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019776 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017238 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012702 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010941 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006880 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007752 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007240 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006770 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007511 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009653 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009861 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.009234 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008878 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.028319 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007252 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.030104 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.021555 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.015150 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008671 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.011167 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.006857 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007679 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.006844 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015156 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008698 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.014296 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.013067 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.019568 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.014641 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.017215 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.010539 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012793 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009570 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011027 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007582 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007104 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007201 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.023726 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.014754 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013785 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.009166 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007174 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.007947 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.014796 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.013333 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017669 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.014829 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.011060 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009275 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.012441 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.022407 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.021462 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.025588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.006685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4875 %
Double Excitation Contribution (+/-): 0.7227 % / 1.7898 %
||T1||/||T2|| : 6.2291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 80 | | 0.791130 |
| 1 3 | 4 1 | 82 | | -0.422327 |
| 1 3 | 7 1 | 85 | | -0.219047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.006721 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.008267 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.007196 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.007114 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.009072 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.007702 |
| 3 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.010120 |
| 3 1 1 1 | 1 48 1 2 | 1 104 | (-) 13803 | 0.008818 |
| 3 1 1 1 | 2 48 1 2 | 2 104 | (-) 13804 | -0.008629 |
| 3 1 1 1 | 3 48 1 2 | 3 104 | (-) 13805 | 0.008280 |
| 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | 0.008000 |
| 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.025393 |
| 3 1 1 1 | 13 48 1 2 | 13 104 | (-) 13815 | 0.025171 |
| 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.019058 |
| 3 1 1 1 | 21 48 1 2 | 21 104 | (-) 13823 | 0.011000 |
| 3 1 1 1 | 30 48 1 2 | 30 104 | (-) 13832 | 0.009337 |
| 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.012610 |
| 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.022501 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.023080 |
| 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | 0.025999 |
| 3 1 1 1 | 11 49 2 2 | 42 105 | (+) 13978 | 0.009080 |
| 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | -0.006433 |
| 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.011644 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | 0.011647 |
| 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | -0.013834 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013578 |
| 3 1 1 1 | 10 51 1 2 | 10 107 | (-) 14214 | 0.008395 |
| 3 1 1 1 | 12 51 1 2 | 12 107 | (-) 14216 | -0.008255 |
| 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | -0.006672 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.013148 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | 0.011917 |
| 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | -0.016293 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015380 |
| 3 1 1 1 | 10 51 2 2 | 41 107 | (-) 14245 | 0.010487 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.010271 |
| 3 1 1 1 | 15 51 2 2 | 46 107 | (-) 14250 | -0.006836 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.007793 |
| 3 1 1 1 | 21 55 2 2 | 52 111 | (+) 14792 | 0.007302 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.026685 |
| 4 1 2 1 | 2 48 1 2 | 64 104 | (-) 13866 | -0.015014 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.007767 |
| 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.015662 |
| 4 1 2 1 | 7 48 1 2 | 69 104 | (-) 13871 | 0.010311 |
| 4 1 2 1 | 9 48 1 2 | 71 104 | (-) 13873 | 0.008124 |
| 4 1 2 1 | 11 48 1 2 | 73 104 | (-) 13875 | 0.007276 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.007217 |
| 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.021309 |
| 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | -0.009989 |
| 1 1 3 1 | 44 35 1 2 | 122 91 | (-) 12182 | -0.007749 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.006727 |
| 1 1 3 1 | 8 47 1 2 | 86 103 | (-) 13754 | 0.009431 |
| 1 1 3 1 | 14 47 1 2 | 92 103 | (-) 13760 | 0.010588 |
| 1 1 3 1 | 24 47 1 2 | 102 103 | (-) 13770 | 0.007318 |
| 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.013606 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.025305 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.025187 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | 0.030599 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.030912 |
| 1 1 3 1 | 17 48 1 2 | 95 104 | (-) 13897 | -0.019000 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.009375 |
| 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.019601 |
| 1 1 3 1 | 22 48 1 2 | 100 104 | (-) 13902 | 0.012951 |
| 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | 0.010307 |
| 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.009522 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.006358 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.006994 |
| 1 1 3 1 | 9 50 1 2 | 87 106 | (-) 14157 | -0.012500 |
| 1 1 3 1 | 15 50 1 2 | 93 106 | (-) 14163 | -0.012622 |
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.009461 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006821 |
| 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.006610 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.007283 |
| 3 2 1 2 | 9 6 2 1 | 40 118 | (+) 15718 | 0.022386 |
| 3 2 1 2 | 11 6 2 1 | 42 118 | (+) 15720 | -0.010927 |
| 3 2 1 2 | 24 7 1 1 | 24 119 | (+) 15836 | 0.008072 |
| 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.016643 |
| 3 2 1 2 | 28 10 1 1 | 28 122 | (+) 16242 | 0.008091 |
| 3 2 1 2 | 19 28 2 1 | 50 140 | (+) 18676 | 0.007988 |
| 1 2 3 2 | 14 16 1 1 | 92 128 | (+) 17110 | 0.009747 |
| 1 2 3 2 | 10 26 1 1 | 88 138 | (-) 18446 | 0.007749 |
| 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | -0.020443 |
| 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.023444 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011198 |
| 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.013167 |
| 4 1 1 2 | 16 42 2 1 | 32 104 | (+) 33030 | -0.006820 |
| 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.011468 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | 0.009003 |
| 3 1 2 2 | 12 39 1 1 | 44 101 | (+) 32760 | -0.012595 |
| 3 1 2 2 | 14 39 1 1 | 46 101 | (+) 32762 | 0.007159 |
| 3 1 2 2 | 24 46 1 1 | 56 108 | (+) 33430 | 0.008654 |
| 3 1 2 2 | 10 49 1 1 | 42 111 | (+) 33698 | 0.006750 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.006373 |
| 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.020670 |
| 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | 0.010631 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007698 |
| 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | 0.023156 |
| 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | -0.012375 |
| 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.006765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.006340
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= 0.343570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323087 8.791655
2 0.343575 9.349151
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.739185190966722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5545 %
Double Excitation Contribution (+/-): 0.6726 % / 1.7729 %
||T1||/||T2|| : 6.3159
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 | 79 | | 0.733059 |
| 1 3 | 3 1 | 81 | | 0.528862 |
| 1 3 | 6 1 | 84 | | -0.211611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008925 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.009986 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.006589 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.011860 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022152 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.020273 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.026850 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.023163 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017087 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.014817 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009753 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007965 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.012394 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.023469 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.022647 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.029703 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027295 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020055 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006809 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.018351 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.012131 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009957 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014940 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015116 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010804 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008048 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.015020 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013138 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.008695 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007273 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007211 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006976 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008170 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018696 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.012121 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007225 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.008362 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007421 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.008376 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021968 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021946 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015882 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010900 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008060 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006271 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.006665 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006401 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007202 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008356 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.015914 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.013899 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019773 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.015873 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.013205 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010695 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.007039 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008468 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016290 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.015519 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021211 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.018776 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006583 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.008689 |
| 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | 0.006528 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.008465 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006694 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | 0.006812 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.019502 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013270 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007607 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013576 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009093 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006778 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009705 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007164 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007225 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.017947 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.019990 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013321 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.012371 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008814 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.010299 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006800 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.011899 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014586 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.011185 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.008121 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006678 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019160 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.012993 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.023182 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016464 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | -0.006544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.006255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2649 %
Double Excitation Contribution (+/-): 0.8483 % / 1.8868 %
||T1||/||T2|| : 5.9634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.764953 |
| 3 1 | 2 2 | 33 | | -0.530852 |
| 3 1 | 3 2 | 34 | | -0.216831 |
| 3 1 | 4 2 | 35 | | 0.211310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007268 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.010137 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.008056 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011307 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.008532 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.013023 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.023877 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.023043 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.028201 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.026850 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.017130 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016187 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.011115 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009343 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.012234 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014192 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.023396 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.018502 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.022894 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.022952 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.028116 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.023413 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.026970 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.014400 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.017152 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013900 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016260 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.009317 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.011179 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007308 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009382 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.017844 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.019405 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013796 |
| 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.010456 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | -0.007419 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008493 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015987 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014612 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019530 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017096 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012605 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.010906 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.006805 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.007706 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007182 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.006724 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.007498 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009384 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.009630 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.008996 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008752 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.027829 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007195 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.029821 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.021460 |
| 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.015104 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.008660 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.011192 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.006827 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007662 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.006661 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.014884 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008546 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.014079 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.012886 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.019331 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.014500 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.017077 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.010450 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012696 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009536 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.010992 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.007568 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007065 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007166 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.023475 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.014606 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013734 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.009151 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007176 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.007761 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.014501 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.013097 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017413 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.014685 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010961 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009240 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.012120 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.021903 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.021051 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.025160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197246
Printed all double excitations greater than 0.006615
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323076 8.791351
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.759683962752092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5688 %
Double Excitation Contribution (+/-): 0.6679 % / 1.7633 %
||T1||/||T2|| : 6.3350
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 | 79 | | 0.733088 |
| 1 3 | 3 1 | 81 | | 0.528895 |
| 1 3 | 6 1 | 84 | | -0.211632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008911 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.009977 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.006590 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.011784 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.022031 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.020173 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.026744 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.023101 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.017048 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.014804 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | 0.009749 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.007965 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.012328 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.023363 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.022557 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.029607 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027236 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.020018 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.006801 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.018337 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | 0.012127 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.009957 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.014856 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | 0.015068 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010786 |
| 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | 0.008038 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014994 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.013128 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.008691 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007272 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007162 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006962 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008176 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018570 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.012044 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007224 |
| 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | 0.008284 |
| 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | -0.007359 |
| 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.008306 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.021835 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021872 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015855 |
| 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.010887 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | 0.008065 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.006254 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.006653 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006391 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007196 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.008307 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.015835 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.013837 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.019703 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.015834 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.013177 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010685 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.007036 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008425 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.016220 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.015461 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.021147 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.018738 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006555 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | -0.008664 |
| 1 1 3 1 | 12 53 1 2 | 90 109 | (-) 14562 | 0.006516 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | -0.008441 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.006682 |
| 1 1 3 1 | 43 53 1 2 | 121 109 | (-) 14593 | 0.006802 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.019427 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | 0.013221 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007598 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013549 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.009076 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | 0.006783 |
| 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.009692 |
| 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | 0.007154 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.007224 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.017846 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.019928 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013281 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.012358 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008804 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.010223 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006753 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.011837 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.014548 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.011156 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | 0.008117 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006678 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.019038 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.012915 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.023075 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.016393 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | -0.006518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.006237
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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= 0.453839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3973939775 10.8136402043
2 0.3988739319 10.8539118116
3 0.4514128344 12.2835680740
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.685366187091006
@@ 4 2 -106.683886232707678
@@ 4 3 -106.631347330190891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8983 %
Double Excitation Contribution : 7.1017 %
||T1||/||T2|| : 3.6168
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 | 64 | | 0.538242 |
| 2 3 | 2 1 | 65 | | -0.362692 |
| 3 2 | 1 1 | 33 | | 0.538242 |
| 3 2 | 2 1 | 34 | | -0.362692 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013062 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015356 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012063 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013672 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024378 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022422 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029801 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010874 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010943 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014495 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.019797 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036090 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035148 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043737 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041857 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027811 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011322 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026851 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017710 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014219 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012321 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.026438 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019781 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017723 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011676 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013680 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022922 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020093 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026716 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012493 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012032 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.012016 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.034092 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033500 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024483 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018808 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033091 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031668 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038328 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035937 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.022896 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021625 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014241 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011350 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020629 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020640 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014811 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022423 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016964 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014387 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.012493 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012032 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.012016 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.034092 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019797 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036090 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035148 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043737 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.041857 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.027811 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011322 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026851 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017710 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014219 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012321 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020629 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020640 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014811 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024378 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022422 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029801 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.026438 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019781 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017723 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011676 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033500 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024483 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015356 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012063 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013680 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013062 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014495 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018808 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033091 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031668 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038328 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.035937 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.022896 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021625 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.014241 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011350 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022922 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020093 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026716 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.022423 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016964 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014387 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013672 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010874 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.192768
Printed all double excitations greater than 0.010660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0732 %
Double Excitation Contribution : 6.9268 %
||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 | 64 | | -0.541512 |
| 2 3 | 2 1 | 65 | | 0.360191 |
| 3 2 | 1 1 | 33 | | 0.541512 |
| 3 2 | 2 1 | 34 | | -0.360191 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010736 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010736 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010736 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010736 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013114 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015439 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012126 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011076 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022459 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.021340 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028830 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014565 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018834 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035503 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034966 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043609 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041930 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027817 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011388 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026914 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017750 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014250 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012361 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025842 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019365 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017409 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011467 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013391 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022459 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019819 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026352 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012594 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012108 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.012114 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.034308 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033699 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024625 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018834 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033188 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031801 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038521 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.036165 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023049 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021778 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014346 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011445 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020468 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020465 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014680 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022279 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016859 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014329 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.012594 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.012108 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.012114 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.034308 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018834 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035503 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.034966 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043609 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.041930 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.027817 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.011388 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026914 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.017750 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014250 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012361 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020468 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.020465 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014680 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022459 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.021340 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028830 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025842 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.019365 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017409 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.011467 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.033699 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024625 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.015439 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.012126 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.013391 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013114 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014565 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.018834 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.033188 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.031801 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038521 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.036165 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.023049 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021778 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.014346 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011445 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.022459 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019819 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026352 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022279 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016859 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014329 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.192949
Printed all double excitations greater than 0.010527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2621 %
Double Excitation Contribution : 7.7379 %
||T1||/||T2|| : 3.4530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.944785 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.068635 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | -0.059379 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | -0.057257 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.070481 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.067235 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.073650 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | -0.059379 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | -0.057257 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.070481 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.067235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192106
Printed all double excitations greater than 0.055634
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= 0.451413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397394 10.813646
2 0.398874 10.853922
3 0.451418 12.283701
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.631342451062494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9027 %
Double Excitation Contribution : 7.0973 %
||T1||/||T2|| : 3.6180
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 | 64 | | 0.538264 |
| 2 3 | 2 1 | 65 | | -0.362692 |
| 3 2 | 1 1 | 33 | | 0.538264 |
| 3 2 | 2 1 | 34 | | -0.362692 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013059 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015353 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012063 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013666 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024367 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022414 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029791 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010872 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010942 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014492 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.019786 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036071 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035131 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043720 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041846 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027805 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011320 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026848 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017709 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014219 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012322 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.026432 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019778 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017721 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011675 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013673 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022912 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020085 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026706 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012481 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012022 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.012006 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.034070 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033486 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024477 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018795 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033072 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031651 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038311 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035926 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.022891 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021622 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014239 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011350 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020618 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020633 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014807 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022417 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016960 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014385 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.012481 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.012022 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.012006 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.034070 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019786 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036071 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035131 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043720 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.041846 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.027805 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011320 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026848 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017709 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014219 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012322 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020618 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020633 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014807 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024367 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022414 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029791 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.026432 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019778 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017721 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011675 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033486 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024477 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015353 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012063 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013673 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013059 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014492 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018795 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033072 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031651 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038311 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.035926 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.022891 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021622 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.014239 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011350 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022912 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020085 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026706 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.022417 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016960 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014385 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013666 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010872 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.192772
Printed all double excitations greater than 0.010656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0778 %
Double Excitation Contribution : 6.9222 %
||T1||/||T2|| : 3.6669
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 | 64 | | -0.541533 |
| 2 3 | 2 1 | 65 | | 0.360189 |
| 3 2 | 1 1 | 33 | | 0.541533 |
| 3 2 | 2 1 | 34 | | -0.360189 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010735 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010735 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010735 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010735 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013110 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015436 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012127 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011070 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022447 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.021330 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028818 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014563 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018821 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035483 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034948 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043595 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041918 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027812 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011385 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026912 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017749 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014251 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012363 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025833 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019360 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017406 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011465 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013384 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022447 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019809 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026341 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012581 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.012098 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.012102 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.034284 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033685 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024620 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018821 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033168 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031783 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038506 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.036154 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.023045 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021777 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014346 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011446 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020456 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020457 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014676 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022272 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016855 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014327 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.012581 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.012098 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.012102 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.034284 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018821 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035483 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.034948 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043595 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.041918 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.027812 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.011385 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026912 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.017749 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014251 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012363 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020456 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.020457 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014676 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022447 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.021330 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028818 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025833 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.019360 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017406 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.011465 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.033685 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024620 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.015436 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.012127 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.013384 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013110 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014563 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.018821 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.033168 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.031783 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038506 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.036154 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.023045 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021777 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.014346 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011446 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.022447 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019809 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026341 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022272 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016855 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014327 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.192954
Printed all double excitations greater than 0.010524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2679 %
Double Excitation Contribution : 7.7321 %
||T1||/||T2|| : 3.4544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.944813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.068591 |
| 4 1 1 1 | 15 32 1 1 | 15 32 | 20885 | -0.059340 |
| 4 1 1 1 | 16 32 1 1 | 16 32 | 20886 | -0.057223 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | 0.070446 |
| 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | 0.067210 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.073622 |
| 2 1 3 1 | 15 31 1 1 | 78 31 | 20854 | -0.059340 |
| 2 1 3 1 | 16 31 1 1 | 79 31 | 20855 | -0.057223 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | 0.070446 |
| 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | 0.067210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192112
Printed all double excitations greater than 0.055613
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= 0.398874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397380 10.813254
2 0.398855 10.853393
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.683905282545368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9951 %
Double Excitation Contribution : 7.0049 %
||T1||/||T2|| : 3.6436
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 | 64 | | 0.538612 |
| 2 3 | 2 1 | 65 | | -0.362808 |
| 3 2 | 1 1 | 33 | | 0.538612 |
| 3 2 | 2 1 | 34 | | -0.362808 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010650 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010650 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013017 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015319 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012088 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013554 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024158 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022227 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029594 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010834 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010904 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014472 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.019549 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035676 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034791 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043374 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041634 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027686 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011291 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026809 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017701 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014225 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012347 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.026311 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019701 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017693 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011666 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013546 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022681 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019881 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026493 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012184 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011768 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.011742 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.033536 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033202 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024378 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018527 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032627 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031272 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037926 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035691 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.022759 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021578 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014229 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011354 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020323 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020472 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014750 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022288 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016876 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014355 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.012184 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011768 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.011742 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.033536 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019549 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035676 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.034791 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043374 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.041634 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.027686 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011291 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026809 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017701 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014225 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012347 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020323 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020472 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014750 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024158 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022227 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029594 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.026311 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019701 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017693 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011666 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033202 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024378 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015319 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012088 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013546 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013017 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014472 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018527 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032627 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031272 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.037926 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.035691 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.022759 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021578 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.014229 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011354 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022681 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.019881 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026493 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.022288 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016876 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014355 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013554 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010834 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.010587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1716 %
Double Excitation Contribution : 6.8284 %
||T1||/||T2|| : 3.6939
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 | 64 | | -0.541889 |
| 2 3 | 2 1 | 65 | | 0.360287 |
| 3 2 | 1 1 | 33 | | 0.541889 |
| 3 2 | 2 1 | 34 | | -0.360287 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010732 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010732 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010732 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010732 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013068 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015402 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012152 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.010901 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022208 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.021136 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028615 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014542 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018547 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035066 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034600 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043240 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041704 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027692 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011356 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026872 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017741 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014256 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012388 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025713 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019282 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017377 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011456 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013252 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022208 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019602 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026122 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012282 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011842 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.011836 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.033748 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033401 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024521 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018547 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032715 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031399 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038114 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035917 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.022911 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021732 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014335 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011450 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020164 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020299 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014620 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022142 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016769 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014297 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.012282 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.011842 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.011836 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.033748 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018547 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035066 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.034600 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.043240 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.041704 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.027692 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.011356 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026872 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.017741 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014256 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012388 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020164 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.020299 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014620 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022208 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.021136 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028615 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025713 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.019282 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017377 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.011456 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.033401 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024521 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.015402 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.012152 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.013252 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.013068 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014542 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.018547 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.032715 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.031399 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038114 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.035917 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.022911 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.021732 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.014335 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011450 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.022208 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019602 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026122 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022142 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.016769 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014297 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.010901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.193051
Printed all double excitations greater than 0.010452
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397377 10.813178
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.685383176430435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9951 %
Double Excitation Contribution : 7.0049 %
||T1||/||T2|| : 3.6436
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 | 64 | | 0.538612 |
| 2 3 | 2 1 | 65 | | -0.362808 |
| 3 2 | 1 1 | 33 | | 0.538612 |
| 3 2 | 2 1 | 34 | | -0.362808 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010650 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010650 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.013017 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015319 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.012088 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013554 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024158 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022227 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029594 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010834 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.010904 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.014472 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.019549 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035676 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034791 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043374 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.041634 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.027686 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011291 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026809 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.017701 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.014225 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012347 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.026311 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.019701 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017693 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011666 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013546 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022681 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019881 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026493 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.012184 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.011768 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.011742 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.033536 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.033202 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024378 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018527 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032627 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031272 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037926 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.035691 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.022759 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.021578 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.014229 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.011354 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020323 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020472 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014750 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022288 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016876 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014355 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.012184 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.011768 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.011742 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.033536 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019549 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.035676 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.034791 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043374 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.041634 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.027686 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011291 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026809 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.017701 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014225 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012347 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020323 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020472 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.014750 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024158 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022227 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029594 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.026311 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.019701 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017693 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011666 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.033202 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024378 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015319 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.012088 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013546 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.013017 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014472 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018527 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032627 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031272 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.037926 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.035691 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.022759 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.021578 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.014229 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011354 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.022681 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.019881 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026493 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.022288 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016876 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014355 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013554 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.010834 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.010904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.010587
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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= 0.453981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942854160 10.7290519444
2 0.3985078878 10.8439512447
3 0.4516110212 12.2889610126
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.688474748537899
@@ 4 2 -106.684252276818981
@@ 4 3 -106.631149143335804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6623 %
Double Excitation Contribution (+/-): 0.6085 % / 1.7292 %
||T1||/||T2|| : 6.4635
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 | 64 | | 0.535450 |
| 2 3 | 2 1 | 65 | | -0.381262 |
| 3 2 | 1 1 | 33 | | 0.535450 |
| 3 2 | 2 1 | 34 | | -0.381262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006473 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006789 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007636 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011712 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011239 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015124 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007195 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009248 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017457 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017214 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021515 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020713 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013779 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013338 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008807 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007083 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006136 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013722 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010250 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009282 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006144 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010191 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009616 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008747 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013193 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006216 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015595 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016905 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014963 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016623 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010528 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012151 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008226 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009356 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015587 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012268 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015296 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015232 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018655 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015454 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017685 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009469 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011271 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009051 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010698 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007055 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009863 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010786 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009632 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010814 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006612 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007774 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009687 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011440 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007041 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008652 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006311 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007445 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.006216 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015595 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016905 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009248 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017457 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017214 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021515 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020713 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013779 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013338 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008807 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007083 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006136 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009863 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010786 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009632 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010814 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006612 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007774 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011712 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011239 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015124 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013722 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010250 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009282 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006144 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014963 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016623 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010528 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012151 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006789 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007636 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009356 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012268 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015232 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008747 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009051 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006311 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006473 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007195 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008226 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015587 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015296 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018655 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017685 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011271 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010698 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007055 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010191 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009616 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013193 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011440 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008652 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007445 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015454 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009687 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009469 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.006116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5489 %
Double Excitation Contribution (+/-): 0.6423 % / 1.8089 %
||T1||/||T2|| : 6.3085
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 | 64 | | -0.552691 |
| 2 3 | 2 1 | 65 | | 0.369988 |
| 3 2 | 1 1 | 33 | | 0.552691 |
| 3 2 | 2 1 | 34 | | -0.369989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006704 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007008 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007882 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006894 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012317 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011413 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015142 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007436 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010132 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018497 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018036 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022457 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021517 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014303 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013817 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009117 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007327 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006344 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013537 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010121 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009097 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010101 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009433 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008962 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012976 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006434 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.016156 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.017511 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015482 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.017199 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010894 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012567 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008574 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010070 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016216 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013036 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015895 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016134 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019325 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016315 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018297 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009974 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011617 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009518 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011023 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006287 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007260 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009595 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010507 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009354 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010518 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006422 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007547 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009821 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011106 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007214 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008422 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006398 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007194 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.006434 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016156 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017511 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.010132 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018497 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018036 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022457 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.021517 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014303 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013817 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.009117 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007327 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006344 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009595 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010507 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009354 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010518 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006422 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007547 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012317 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011413 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015142 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013537 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010121 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009097 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.006287 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.015482 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017199 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010894 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012567 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007008 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007882 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010070 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013036 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016134 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008962 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009518 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006398 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006704 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007436 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008574 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016216 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015895 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019325 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.018297 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.011617 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011023 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.007260 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010101 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009433 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012976 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011106 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008422 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007194 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006894 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.016315 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.009821 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009974 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.006262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9392 %
Double Excitation Contribution (+/-): 1.0291 % / 2.0318 %
||T1||/||T2|| : 5.6277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.968165 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035136 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.036187 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.037664 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.036187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034991
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= 0.451611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394266 10.728537
2 0.398510 10.843997
3 0.451585 12.288260
Converged root to diff. 0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.631174903997646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6623 %
Double Excitation Contribution (+/-): 0.6085 % / 1.7292 %
||T1||/||T2|| : 6.4635
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 | 64 | | 0.535450 |
| 2 3 | 2 1 | 65 | | -0.381262 |
| 3 2 | 1 1 | 33 | | 0.535450 |
| 3 2 | 2 1 | 34 | | -0.381262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006473 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006789 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007636 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011712 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011239 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015124 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007195 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009248 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017457 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017214 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021515 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020713 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013779 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013338 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008807 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007083 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006136 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013722 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010250 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009282 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006144 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010191 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009616 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008747 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013193 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006216 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015595 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016905 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014963 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016623 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010528 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012151 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008226 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009356 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015587 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012268 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015296 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015232 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018655 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015454 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017685 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009469 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011271 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009051 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010698 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007055 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009863 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010786 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009632 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010814 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006612 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007774 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009687 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011440 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007041 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008652 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006311 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007445 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.006216 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015595 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016905 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009248 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017457 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017214 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021515 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020713 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013779 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013338 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008807 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007083 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006136 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009863 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010786 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009632 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010814 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006612 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007774 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011712 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011239 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015124 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013722 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010250 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009282 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006144 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014963 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016623 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010528 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012151 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006789 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007636 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009356 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012268 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015232 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008747 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009051 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006311 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006473 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007195 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008226 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015587 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015296 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018655 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017685 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011271 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010698 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007055 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010191 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009616 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013193 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011440 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008652 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007445 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015454 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009687 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009469 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.006116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5507 %
Double Excitation Contribution (+/-): 0.6418 % / 1.8076 %
||T1||/||T2|| : 6.3109
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 | 64 | | -0.552716 |
| 2 3 | 2 1 | 65 | | 0.369960 |
| 3 2 | 1 1 | 33 | | 0.552716 |
| 3 2 | 2 1 | 34 | | -0.369960 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006702 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007006 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007880 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006891 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012311 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011407 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015136 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007434 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010129 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018487 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018026 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022446 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021511 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014300 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013815 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009116 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007326 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006344 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013534 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010117 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009095 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010094 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009427 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008956 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012969 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006427 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.016146 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.017500 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015475 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.017192 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010889 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012564 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008568 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010063 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016205 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013029 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015887 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016124 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019315 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016309 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018292 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009968 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011614 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009515 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011021 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006285 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007260 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009589 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010500 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009351 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010514 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006419 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007544 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009818 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011103 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007211 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008420 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006397 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007192 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.006427 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.016146 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017500 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.010129 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018487 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018026 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022446 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.021511 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014300 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013815 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.009116 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007326 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006344 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009589 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010500 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009351 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010514 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006419 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007544 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012311 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011407 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015136 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013534 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010117 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009095 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.006285 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.015475 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017192 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010889 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012564 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.007006 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007880 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010063 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013029 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016124 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008956 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009515 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006397 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006702 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007434 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008568 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016205 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015887 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019315 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.018292 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.011614 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011021 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.007260 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010094 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009427 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012969 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011103 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008420 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007192 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006891 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.016309 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.009818 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009968 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.006260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9392 %
Double Excitation Contribution (+/-): 1.0291 % / 2.0318 %
||T1||/||T2|| : 5.6277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.968165 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.035136 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | (-) 20887 | -0.036187 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.037664 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | (-) 20856 | -0.036187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034991
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= 0.398510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394246 10.727986
2 0.398486 10.843354
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.684274231291354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6998 %
Double Excitation Contribution (+/-): 0.5969 % / 1.7033 %
||T1||/||T2|| : 6.5172
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 | 64 | | 0.535608 |
| 2 3 | 2 1 | 65 | | -0.381287 |
| 3 2 | 1 1 | 33 | | 0.535608 |
| 3 2 | 2 1 | 34 | | -0.381287 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006449 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006767 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007615 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011574 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011127 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015006 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007181 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009102 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017234 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017027 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021321 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020593 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013710 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013311 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008799 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007082 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006146 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013651 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010203 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009263 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006137 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010045 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009499 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008649 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013069 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015301 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016625 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014806 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016471 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010471 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012096 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008063 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009191 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015339 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012081 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015092 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015032 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018445 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015321 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017558 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009394 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011198 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009021 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010670 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007047 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009696 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010627 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009542 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010727 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006579 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007741 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009611 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011368 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006994 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008604 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006292 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007428 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015301 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016625 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009102 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017234 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017027 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021321 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020593 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013710 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013311 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008799 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007082 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006146 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009696 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010627 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009542 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010727 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006579 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007741 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011574 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011127 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015006 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013651 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010203 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009263 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006137 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014806 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016471 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010471 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012096 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006767 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007615 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009191 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012081 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015032 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008649 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009021 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006292 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006449 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007181 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008063 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015339 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015092 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018445 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017558 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011198 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010670 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007047 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010045 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009499 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013069 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011368 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008604 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007428 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015321 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009611 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009394 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.197686
Printed all double excitations greater than 0.006067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5882 %
Double Excitation Contribution (+/-): 0.6298 % / 1.7820 %
||T1||/||T2|| : 6.3610
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 | 64 | | -0.552900 |
| 2 3 | 2 1 | 65 | | 0.369937 |
| 3 2 | 1 1 | 33 | | 0.552900 |
| 3 2 | 2 1 | 34 | | -0.369937 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006678 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006986 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007861 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006827 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012194 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011305 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015026 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007422 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009999 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018275 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017844 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022259 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.021394 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.014233 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013790 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.009109 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007326 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006355 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013464 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010073 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009076 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009960 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009318 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008862 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012854 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.006272 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015850 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.017219 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.015318 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.017041 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010835 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012509 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008407 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009896 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015962 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012839 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015685 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015924 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019109 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016177 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.018166 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009895 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011541 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009487 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010995 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | -0.006276 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007251 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009427 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010345 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009263 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010428 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006388 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007512 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009743 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011033 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007165 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008373 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006377 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007174 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.006272 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.015850 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.017219 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009999 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018275 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.017844 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022259 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.021394 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014233 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013790 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.009109 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007326 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006355 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009427 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010345 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009263 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010428 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006388 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007512 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012194 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011305 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.015026 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013464 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010073 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009076 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.006276 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.015318 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.017041 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010835 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012509 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006986 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007861 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009896 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.012839 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015924 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008862 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009487 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006377 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006678 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007422 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008407 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.015962 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015685 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019109 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.018166 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.011541 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010995 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.007251 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009960 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009318 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012854 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011033 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008373 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007174 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006827 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.016177 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.009743 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.009895 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.006212
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394253 10.728178
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.688506873761440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7027 %
Double Excitation Contribution (+/-): 0.5961 % / 1.7013 %
||T1||/||T2|| : 6.5214
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 | 64 | | 0.535608 |
| 2 3 | 2 1 | 65 | | -0.381298 |
| 3 2 | 1 1 | 33 | | 0.535608 |
| 3 2 | 2 1 | 34 | | -0.381298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006445 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006764 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007612 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011564 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011120 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014998 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007178 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009090 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017217 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017011 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021306 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020582 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.013705 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013308 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.008798 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007081 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006146 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013646 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010200 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009261 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006136 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010036 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009492 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008640 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013060 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.015283 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016605 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.014794 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016458 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010465 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012089 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008052 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009180 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015322 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.012067 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015075 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015019 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018430 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015310 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017547 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.009390 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.011193 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009018 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010667 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | 0.007046 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009687 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010618 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009535 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010720 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006576 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007738 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.009604 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011363 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006990 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008600 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006289 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007426 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.015283 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.016605 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009090 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017217 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017011 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021306 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020582 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.013705 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013308 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.008798 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007081 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006146 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009687 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010618 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009535 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010720 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006576 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007738 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011564 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011120 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014998 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013646 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010200 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009261 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006136 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.014794 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.016458 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010465 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012089 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006764 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007612 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009180 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.012067 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015019 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008640 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009018 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006289 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006445 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007178 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008052 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015322 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015075 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018430 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017547 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.011193 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010667 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.007046 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010036 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009492 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013060 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011363 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008600 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007426 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015310 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.009604 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.009390 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.197689
Printed all double excitations greater than 0.006063
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.7825605373
Total MP2 energy: -107.0766217392
Total CC2 energy: -107.0795484091
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2394950 | 6.51699 | 52563.087 | 92.93 |
| ^1A1 | 2 | 0.3183889 | 8.66380 | 69878.286 | 92.72 |
| ^1A1 | 3 | 0.3471378 | 9.44610 | 76187.946 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2385330 | 6.49081 | 52351.948 | 97.32 |
| ^3A1 | 2 | 0.3160423 | 8.59995 | 69363.261 | 97.20 |
| ^3A1 | 3 | 0.3466865 | 9.43382 | 76088.887 | 96.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3011199 | 8.19389 | 66088.173 | 93.32 |
| ^1B1 | 2 | 0.3113580 | 8.47248 | 68335.180 | 92.83 |
| ^1B1 | 3 | 0.3784628 | 10.29850 | 83062.993 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2995459 | 8.15106 | 65742.732 | 97.68 |
| ^3B1 | 2 | 0.3103441 | 8.44489 | 68112.665 | 97.23 |
| ^3B1 | 3 | 0.3776240 | 10.27567 | 82878.896 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3011199 | 8.19389 | 66088.173 | 93.32 |
| ^1B2 | 2 | 0.3113580 | 8.47248 | 68335.180 | 92.83 |
| ^1B2 | 3 | 0.3784628 | 10.29850 | 83062.993 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2995459 | 8.15106 | 65742.725 | 97.68 |
| ^3B2 | 2 | 0.3103440 | 8.44489 | 68112.643 | 97.23 |
| ^3B2 | 3 | 0.3776236 | 10.27566 | 82878.799 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3712472 | 10.10215 | 81479.334 | 93.27 |
| ^1A2 | 2 | 0.3724754 | 10.13557 | 81748.901 | 93.44 |
| ^1A2 | 3 | 0.4150435 | 11.29391 | 91091.512 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3692683 | 10.04830 | 81045.018 | 97.65 |
| ^3A2 | 2 | 0.3722145 | 10.12847 | 81691.639 | 97.53 |
| ^3A2 | 3 | 0.4153118 | 11.30121 | 91150.412 | 97.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8400533625
2 ^1A1 -106.7611595092
3 ^1A1 -106.7324105804
1 ^3A1 -106.8410153800
2 ^3A1 -106.7635061354
3 ^3A1 -106.7328619283
1 ^1B1 -106.7784285328
2 ^1B1 -106.7681904151
3 ^1B1 -106.7010855603
1 ^3B1 -106.7800024791
2 ^3B1 -106.7692042678
3 ^3B1 -106.7019243693
1 ^1B2 -106.7784285328
2 ^1B2 -106.7681904151
3 ^1B2 -106.7010855603
1 ^3B2 -106.7800025117
2 ^3B2 -106.7692043683
3 ^3B2 -106.7019248135
1 ^1A2 -106.7083012423
2 ^1A2 -106.7070730045
3 ^1A2 -106.6645049392
1 ^3A2 -106.7102801319
2 ^3A2 -106.7073339109
3 ^3A2 -106.6642365679
Total SCF energy: -106.7825605373
Total RSTAR energy: -107.0795484091
Total CCSD energy: -107.0737923873
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2747742 | 7.47699 | 60305.971 | 95.58 |
| ^1A1 | 2 | 0.3569189 | 9.71226 | 78334.653 | 95.63 |
| ^1A1 | 3 | 0.3926093 | 10.68344 | 86167.782 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2713990 | 7.38514 | 59565.186 | 98.45 |
| ^3A1 | 2 | 0.3520678 | 9.58025 | 77269.950 | 98.48 |
| ^3A1 | 3 | 0.3869567 | 10.52963 | 84927.178 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3271434 | 8.90203 | 71799.683 | 95.51 |
| ^1B1 | 2 | 0.3471230 | 9.44570 | 76184.699 | 95.66 |
| ^1B1 | 3 | 0.4086265 | 11.11929 | 89683.140 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3230128 | 8.78963 | 70893.115 | 98.57 |
| ^3B1 | 2 | 0.3449474 | 9.38650 | 75707.196 | 98.50 |
| ^3B1 | 3 | 0.4061133 | 11.05091 | 89131.572 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3271434 | 8.90203 | 71799.683 | 95.51 |
| ^1B2 | 2 | 0.3471230 | 9.44570 | 76184.699 | 95.66 |
| ^1B2 | 3 | 0.4086265 | 11.11929 | 89683.140 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3230128 | 8.78963 | 70893.115 | 98.57 |
| ^3B2 | 2 | 0.3449474 | 9.38650 | 75707.196 | 98.50 |
| ^3B2 | 3 | 0.4061133 | 11.05090 | 89131.561 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3975970 | 10.81917 | 87262.456 | 95.59 |
| ^1A2 | 2 | 0.3990406 | 10.85845 | 87579.285 | 95.78 |
| ^1A2 | 3 | 0.4538390 | 12.34959 | 99606.151 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3938537 | 10.71731 | 86440.902 | 98.64 |
| ^3A2 | 2 | 0.3985394 | 10.84481 | 87469.291 | 98.57 |
| ^3A2 | 3 | 0.4539806 | 12.35344 | 99637.233 | 98.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7990181629
2 ^1A1 -106.7168734432
3 ^1A1 -106.6811830820
1 ^3A1 -106.8023934297
2 ^3A1 -106.7217245866
3 ^3A1 -106.6868356903
1 ^1B1 -106.7466489580
2 ^1B1 -106.7266693529
3 ^1B1 -106.6651659308
1 ^3B1 -106.7507795868
2 ^3B1 -106.7288450196
3 ^3B1 -106.6676790620
1 ^1B2 -106.7466489580
2 ^1B2 -106.7266693529
3 ^1B2 -106.6651659308
1 ^3B2 -106.7507795875
2 ^3B2 -106.7288450175
3 ^3B2 -106.6676791085
1 ^1A2 -106.6761953769
2 ^1A2 -106.6747517996
3 ^1A2 -106.6199533662
1 ^3A2 -106.6799386563
2 ^3A2 -106.6752529682
3 ^3A2 -106.6198117447
Total SCF energy: -106.7825605373
Total RSTAR energy: -107.0737923873
Total CC3 energy: -107.0827601646
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2720426 | 7.40266 | 59706.457 | 92.31 |
| ^1A1 | 2 | 0.3546565 | 9.65069 | 77838.096 | 92.33 |
| ^1A1 | 3 | 0.3901732 | 10.61715 | 85633.119 | 92.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2695887 | 7.33588 | 59167.878 | 97.13 |
| ^3A1 | 2 | 0.3507513 | 9.54443 | 76981.003 | 97.16 |
| ^3A1 | 3 | 0.3877799 | 10.55203 | 85107.859 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3261640 | 8.87537 | 71584.717 | 92.77 |
| ^1B1 | 2 | 0.3453468 | 9.39737 | 75794.871 | 92.52 |
| ^1B1 | 3 | 0.4081881 | 11.10736 | 89586.934 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3230762 | 8.79135 | 70907.030 | 97.57 |
| ^3B1 | 2 | 0.3435750 | 9.34915 | 75405.990 | 97.26 |
| ^3B1 | 3 | 0.4059979 | 11.04776 | 89106.235 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3261640 | 8.87537 | 71584.717 | 92.77 |
| ^1B2 | 2 | 0.3453468 | 9.39737 | 75794.871 | 92.52 |
| ^1B2 | 3 | 0.4081881 | 11.10736 | 89586.934 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3230762 | 8.79135 | 70907.030 | 97.57 |
| ^3B2 | 2 | 0.3435750 | 9.34915 | 75405.990 | 97.26 |
| ^3B2 | 3 | 0.4059979 | 11.04776 | 89106.236 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3973770 | 10.81318 | 87214.167 | 93.00 |
| ^1A2 | 2 | 0.3988549 | 10.85339 | 87538.527 | 93.17 |
| ^1A2 | 3 | 0.4514177 | 12.28370 | 99074.735 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3942533 | 10.72818 | 86528.595 | 97.70 |
| ^3A2 | 2 | 0.3984859 | 10.84335 | 87457.553 | 97.59 |
| ^3A2 | 3 | 0.4515853 | 12.28826 | 99111.508 | 96.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8107175284
2 ^1A1 -106.7281037013
3 ^1A1 -106.6925869615
1 ^3A1 -106.8131714726
2 ^3A1 -106.7320089013
3 ^3A1 -106.6949802231
1 ^1B1 -106.7565961928
2 ^1B1 -106.7374133191
3 ^1B1 -106.6745720573
1 ^3B1 -106.7596839628
2 ^3B1 -106.7391851910
3 ^3B1 -106.6767622788
1 ^1B2 -106.7565961928
2 ^1B2 -106.7374133191
3 ^1B2 -106.6745720573
1 ^3B2 -106.7596839628
2 ^3B2 -106.7391851910
3 ^3B2 -106.6767622780
1 ^1A2 -106.6853831764
2 ^1A2 -106.6839052825
3 ^1A2 -106.6313424511
1 ^3A2 -106.6885068738
2 ^3A2 -106.6842742313
3 ^3A2 -106.6311749040
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 34340.700 8623.927
Date and time (Linux) : Wed Jan 22 23:27:22 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 32 minutes 31 seconds
Total wall time used in DALTON: 2 hours 23 minutes 47 seconds
Date and time (Linux) : Wed Jan 22 23:27:22 2020
Host name : nazare095.cluster
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