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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-24.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 21:40:54 2020
Host name : nazare082.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 2.400
*******************************************************************
*********** 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 0.64727254 Isotope 1
3 : 0.00000000 0.00000000 -1.75272746 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 -1.7527274578
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.264523 0.000000 1.000000 0.000000
IC 8.264523 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 61150.42 MHz ( 2.039758 cm-1)
@ Nuclear repulsion energy : 11.250000000000 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 0.56727051 1.44185772 4.80951964
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 3.52 seconds
Total CPU time used in HERMIT: 3.76 seconds
Total wall time used in HERMIT: 1.26 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
-26.383250 -2.556556 -1.569829 -0.693797 -0.180469
-0.105298
Huckel EWMO eigenvalues for symmetry : 2
-0.739041 -0.120959
Huckel EWMO eigenvalues for symmetry : 3
-0.739041 -0.120959
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:40:55 2020
Host name : nazare082.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 1.24 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -106.822003745 1.92D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.971040
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.925422705 8.01D-01 -1.03D-01 4 1 1 0
Virial theorem: -V/T = 2.007448
@ MULPOP Li 0.53; F -0.53;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.946560503 1.36D-01 -2.11D-02 4 1 1 0
Virial theorem: -V/T = 1.993893
@ MULPOP Li 0.53; F -0.53;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.948121551 2.69D-02 -1.56D-03 4 1 1 0
Virial theorem: -V/T = 1.995425
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 5 -106.948277661 6.26D-03 -1.56D-04 4 1 1 0
Virial theorem: -V/T = 1.995409
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 6 -106.948287340 1.43D-03 -9.68D-06 4 1 1 0
Virial theorem: -V/T = 1.995422
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 7 -106.948287815 2.32D-04 -4.75D-07 4 1 1 0
Virial theorem: -V/T = 1.995426
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 8 -106.948287822 2.80D-05 -6.95D-09 4 1 1 0
Virial theorem: -V/T = 1.995426
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 9 -106.948287822 3.36D-06 -1.09D-10 4 1 1 0
Virial theorem: -V/T = 1.995426
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 10 -106.948287822 6.98D-07 -1.38D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.948287822311 6.98D-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 -26.12289509 -2.39659022 -1.40919540 -0.53028018 -0.00006355
0.04885532 0.05994304 0.13703152 0.17117656 0.18792845
0.22205709 0.35129962 0.43364887 0.45329118 0.46534244
0.50905945 0.62336281 0.73611956 0.82191419 0.92127321
1.00528903 1.11538075 1.21778839 1.25578544
2 B1 -0.51354777 0.03404460 0.11617162 0.19882935 0.31005167
0.46327800 0.49515990 0.58586129 0.67519271 0.94082948
1.09014318 1.25538662 1.36441294 1.36997702 1.48066968
1.56157516 1.94460714 2.53278922 3.10317835 4.38901530
4.77666995
3 B2 -0.51354777 0.03404460 0.11617162 0.19882935 0.31005167
0.46327800 0.49515990 0.58586129 0.67519271 0.94082948
1.09014318 1.25538662 1.36441294 1.36997702 1.48066968
1.56157516 1.94460714 2.53278922 3.10317835 4.38901530
4.77666995
4 A2 0.17117656 0.46534244 0.50905945 1.00528903 1.21778839
1.25578544 1.33651817 1.99541293 2.31620282 4.84121151
5.88158383 12.09484695 12.10034177 15.22076967 15.54591439
31.84506710
E(LUMO) : -0.00006355 au (symmetry 1)
- E(HOMO) : -0.51354777 au (symmetry 3)
------------------------------------------
gap : 0.51348422 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.499 0.976
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.948287822311
@ Nuclear repulsion: 11.250000000000
@ Electronic energy: -118.198287822311
@ Final gradient norm: 0.000000698246
Date and time (Linux) : Wed Jan 22 21:40:56 2020
Host name : nazare082.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 0.0000 0.9948 -0.1060 0.0384 0.0042 0.0383 0.0475
2 Li :s 0.0001 0.0222 0.0912 -0.1912 0.1027 0.0836 -0.0528
3 Li :s 0.0003 0.0347 0.0915 -0.1455 10.3485 13.2134 35.8016
4 Li :s 0.0005 -0.0386 -0.0118 0.0622 -18.3570 -24.5897 -63.2216
5 Li :s -0.0000 0.0016 0.0007 -0.0032 2.6798 2.8270 6.2158
6 Li :pz -0.0000 -0.0175 0.0575 -0.1239 -0.0215 0.0047 0.0319
7 Li :pz 0.0004 -0.0248 -0.0422 -0.0236 -0.0101 -0.9260 0.4147
8 Li :pz -0.0000 0.0007 0.0016 0.0222 0.0120 -0.9587 0.9619
9 Li :pz 0.0000 -0.0002 -0.0003 -0.0010 -0.4653 1.3435 -0.6863
10 Li :dxx 0.0000 -0.0007 -0.0031 0.0099 -0.0325 0.0205 -0.0792
11 Li :dyy 0.0000 -0.0007 -0.0031 0.0099 -0.0325 0.0205 -0.0792
12 Li :dzz -0.0000 -0.0072 0.0124 -0.0215 0.0179 -0.2845 0.0371
13 Li :dxx -0.0001 -0.0050 -0.0130 0.0155 0.1494 0.0716 0.3285
14 Li :dyy -0.0001 -0.0050 -0.0130 0.0155 0.1494 0.0716 0.3285
15 Li :dzz 0.0001 -0.0050 -0.0186 0.0070 -0.0013 0.6990 0.1720
16 Li :dxx -0.0001 0.0049 0.0001 -0.0075 1.9888 2.7848 6.9214
17 Li :dyy -0.0001 0.0049 0.0001 -0.0075 1.9888 2.7848 6.9214
18 Li :dzz -0.0001 0.0055 0.0031 0.0116 2.0481 2.5795 6.9008
19 Li :fxxz 0.0000 0.0021 0.0052 0.0018 -0.0065 0.0614 -0.0263
20 Li :fyyz 0.0000 0.0021 0.0052 0.0018 -0.0065 0.0614 -0.0263
21 Li :fzzz -0.0000 -0.0006 0.0114 -0.0115 0.0052 -0.0277 0.0237
22 Li :fxxz -0.0000 0.0014 0.0035 -0.0013 -0.0131 0.1288 -0.0671
23 Li :fyyz -0.0000 0.0014 0.0035 -0.0013 -0.0131 0.1288 -0.0671
24 Li :fzzz -0.0000 0.0019 0.0047 0.0030 -0.0172 0.1431 -0.0800
25 Li :g500 0.0000 0.0004 0.0003 -0.0001 -0.0073 0.0079 -0.0137
26 Li :g500 0.0000 0.0007 0.0005 -0.0002 -0.0146 0.0159 -0.0273
27 Li :g500 0.0000 0.0006 0.0015 0.0005 -0.0030 -0.0406 -0.0131
28 Li :g500 0.0000 0.0004 0.0003 -0.0001 -0.0073 0.0079 -0.0137
29 Li :g500 0.0000 0.0006 0.0015 0.0005 -0.0030 -0.0406 -0.0131
30 Li :g500 0.0000 -0.0002 0.0026 -0.0014 0.0065 -0.0636 0.0096
31 F :s 1.0018 -0.0015 -0.0082 -0.0014 0.0008 -0.0023 0.0025
32 F :s 0.0074 0.0765 0.9387 0.0479 -0.0203 -0.0463 0.0345
33 F :s 0.0002 -0.0021 0.0025 0.0169 -0.0124 0.0318 -0.0324
34 F :s -0.0025 -0.0002 -0.0057 -0.0069 -0.0221 0.0202 -0.0368
35 F :s -0.0043 0.0228 -0.0472 0.0805 0.0237 0.6421 -0.1730
36 F :pz -0.0011 -0.0447 -0.0432 0.9569 0.0002 -0.0280 -0.0013
37 F :pz 0.0005 0.0033 0.0043 0.0042 -0.0118 0.0867 -0.0490
38 F :pz 0.0003 -0.0119 -0.0105 -0.0664 0.0519 -0.3687 0.2072
39 F :pz 0.0005 -0.0006 0.0119 0.0262 -0.0037 -0.1903 0.0726
46 F :dxx 0.0003 -0.0012 0.0036 0.0108 -0.0124 0.0258 -0.0313
47 F :dyy 0.0003 -0.0012 0.0036 0.0108 -0.0124 0.0258 -0.0313
48 F :dzz 0.0003 0.0036 0.0118 0.0001 -0.0130 0.0424 -0.0338
52 F :fxxz 0.0000 0.0014 0.0009 0.0060 -0.0052 0.0348 -0.0196
53 F :fyyz 0.0000 0.0014 0.0009 0.0060 -0.0052 0.0348 -0.0196
54 F :fzzz 0.0000 0.0003 -0.0006 0.0090 -0.0049 0.0339 -0.0195
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0592 -0.0000 0.0523 -0.0179 0.1041 0.0759 0.2474
2 Li :s -0.0980 -0.0000 0.2571 0.0633 0.0640 -0.0610 0.5396
3 Li :s -26.2274 -0.0000 61.5171 3.2686 45.7066 39.7915 -41.8778
4 Li :s 49.9428 0.0000-103.3832 -7.2643 -88.2150 -75.0768 55.5508
5 Li :s -3.6535 -0.0000 6.6526 0.2882 4.3888 3.4879 -2.7186
6 Li :pz -0.0067 -0.0000 -0.0526 0.0023 0.0856 0.0184 -0.0443
7 Li :pz 3.1204 0.0000 1.3609 -1.3002 -6.6507 -3.9300 -13.1372
8 Li :pz 1.9270 0.0000 0.8958 2.2883 -2.0031 0.7926 -1.6460
9 Li :pz -0.9378 -0.0000 -0.3423 -0.8262 0.5744 -0.2379 0.4341
10 Li :dxx 0.1363 0.4119 0.0057 -0.2897 -0.0570 0.3667 -0.1170
11 Li :dyy 0.1363 -0.4119 0.0057 -0.2897 -0.0570 0.3667 -0.1170
12 Li :dzz 0.2781 0.0000 0.0645 0.5743 -0.5911 -0.7533 -2.2135
13 Li :dxx -1.1128 -1.8494 -0.1786 1.3346 1.3962 -1.3833 1.9577
14 Li :dyy -1.1128 1.8494 -0.1786 1.3346 1.3962 -1.3833 1.9577
15 Li :dzz 0.1875 0.0000 0.6701 -2.1991 -0.7362 2.3772 3.9917
16 Li :dxx -5.4418 0.9127 12.1804 0.5017 10.7673 9.8299 -6.7608
17 Li :dyy -5.4418 -0.9127 12.1804 0.5017 10.7673 9.8299 -6.7608
18 Li :dzz -6.3432 -0.0000 11.6434 1.8355 11.5048 8.9706 -6.9457
19 Li :fxxz -0.1546 0.0137 -0.0757 -0.0665 0.3271 -0.0116 0.3804
20 Li :fyyz -0.1546 -0.0137 -0.0757 -0.0665 0.3271 -0.0116 0.3804
21 Li :fzzz 0.0431 -0.0000 0.0434 0.0660 -0.1127 -0.0179 -0.2545
22 Li :fxxz -0.3845 -0.0397 -0.2344 0.0132 0.8658 0.4948 1.7237
23 Li :fyyz -0.3845 0.0397 -0.2344 0.0132 0.8658 0.4948 1.7237
24 Li :fzzz -0.3488 -0.0000 -0.2058 -0.2307 0.7803 -0.1489 0.9179
25 Li :g500 0.0475 0.1406 0.0238 -0.0897 -0.0313 0.1474 -0.0454
26 Li :g500 0.0951 -0.0000 0.0475 -0.1793 -0.0626 0.2949 -0.0907
27 Li :g500 0.0339 0.1411 0.0044 0.0498 0.0024 -0.0851 -0.4641
28 Li :g500 0.0475 -0.1406 0.0238 -0.0897 -0.0313 0.1474 -0.0454
29 Li :g500 0.0339 -0.1411 0.0044 0.0498 0.0024 -0.0851 -0.4641
30 Li :g500 0.0193 -0.0000 0.0032 0.1541 -0.0408 -0.2694 -0.5763
31 F :s -0.0034 -0.0000 0.0003 0.0185 0.0059 0.0264 0.0255
32 F :s -0.0829 -0.0000 -0.0118 -0.0403 -0.1062 0.1619 0.0589
33 F :s 0.0309 0.0000 -0.0074 -0.2663 -0.0781 -0.3412 -0.3247
34 F :s 0.1861 -0.0000 0.0610 -0.5695 -0.4564 -0.8224 -1.2122
35 F :s -3.1544 0.0000 -1.5545 2.7612 7.0027 6.8314 15.4216
36 F :pz 0.0379 0.0000 0.0615 -0.0993 0.0165 -0.0271 0.1103
37 F :pz -0.1697 -0.0000 -0.0923 -0.2048 0.3458 -0.0738 0.4189
38 F :pz 0.6968 0.0000 0.3823 0.8929 -1.4336 0.3002 -1.7735
39 F :pz 0.7602 -0.0000 0.4006 -0.5193 -1.7198 -1.0695 -3.1621
42 F :dzz 0.0017 -0.0000 -0.0002 -0.0075 -0.0045 -0.0089 -0.0109
43 F :dxx 0.0038 0.0002 0.0001 -0.0200 -0.0080 -0.0245 -0.0240
44 F :dyy 0.0038 -0.0002 0.0001 -0.0200 -0.0080 -0.0245 -0.0240
45 F :dzz -0.0009 -0.0000 -0.0019 -0.0191 -0.0005 -0.0272 -0.0238
46 F :dxx 0.0690 0.0006 0.0093 -0.2916 -0.1535 -0.3772 -0.4381
47 F :dyy 0.0690 -0.0006 0.0093 -0.2916 -0.1535 -0.3772 -0.4381
48 F :dzz 0.0014 -0.0000 -0.0161 -0.2923 -0.0301 -0.4004 -0.3595
52 F :fxxz -0.0630 0.0001 -0.0354 -0.0875 0.1289 -0.0239 0.1669
53 F :fyyz -0.0630 -0.0001 -0.0354 -0.0875 0.1289 -0.0239 0.1669
54 F :fzzz -0.0603 -0.0000 -0.0336 -0.0864 0.1256 -0.0268 0.1608
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0534 -0.0053 -0.0483 -0.0015 0.0883 -0.0035 0.0000
2 Li :px -0.0379 -0.1653 0.3844 0.3117 1.5802 0.0192 -0.0000
3 Li :px -0.0252 0.6361 -2.1910 -1.1717 -2.5308 0.1275 -0.0000
4 Li :px 0.0035 -1.3378 1.2389 0.4625 0.8448 -0.0429 -0.0000
5 Li :dxz -0.0269 0.0957 0.2184 -0.8970 0.4386 0.9669 0.0000
6 Li :dxz 0.0025 -0.3998 -0.9722 3.9969 -2.1916 -4.4701 0.0000
7 Li :dxz -0.0241 0.2014 0.6114 -1.7756 0.5980 1.0863 -0.0000
8 Li :fxxx 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 -0.0831
9 Li :fxyy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 0.2492
10 Li :fxzz -0.0095 0.0150 -0.0348 -0.0699 -0.0780 -0.2094 0.0000
11 Li :fxxx -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 0.2637
12 Li :fxyy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 -0.7912
13 Li :fxzz -0.0019 -0.0299 0.0683 0.1794 0.1764 0.8501 -0.0000
14 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 -0.0066
15 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 0.0198
16 Li :g500 -0.0022 0.0320 0.0730 -0.3033 0.1568 0.3745 -0.0000
17 F :px -0.9103 0.0550 0.1052 0.1565 -0.1667 0.0403 0.0000
18 F :px 0.0064 0.0091 -0.0072 -0.0527 -0.0202 -0.1700 -0.0000
19 F :px 0.0080 -0.0410 0.0318 0.2151 0.0951 0.7120 -0.0000
20 F :px -0.0381 0.0180 0.0289 -0.0611 -0.0647 -0.7624 0.0000
23 F :dxz 0.0136 0.0033 -0.0052 -0.0263 -0.0198 -0.0527 0.0000
27 F :fxxx -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 0.0008
28 F :fxyy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 -0.0024
29 F :fxzz -0.0046 0.0047 -0.0027 -0.0211 -0.0101 -0.0599 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0216 -0.3340 -0.0145 -0.0989
2 Li :px -1.1958 -0.4119 2.8688 1.7913
3 Li :px 0.9084 -2.1527 -0.1795 -0.1210
4 Li :px -0.2401 0.5826 0.0390 0.0235
5 Li :dxz 1.9039 0.5571 1.5298 -2.3177
6 Li :dxz -8.8485 -2.6397 -3.1966 10.5376
7 Li :dxz 1.3348 0.3134 0.8206 -1.0078
8 Li :fxxx -0.0166 -0.1713 -0.0836 -0.1447
9 Li :fxyy -0.0166 -0.1713 -0.0836 -0.1447
10 Li :fxzz 0.2632 -0.1771 0.2311 0.5608
11 Li :fxxx 0.0598 0.5279 -0.2178 -0.0611
12 Li :fxyy 0.0598 0.5279 -0.2178 -0.0611
13 Li :fxzz -0.9541 0.2404 0.6660 0.1450
14 Li :g500 0.6247 0.1990 0.4751 -0.8818
15 Li :g500 0.6247 0.1990 0.4751 -0.8818
16 Li :g500 0.6176 0.1749 0.5834 -0.8337
17 F :px 0.3004 0.1314 0.1824 0.3504
18 F :px 0.3663 0.0457 -0.6070 -0.5007
19 F :px -1.5568 -0.1938 2.7258 2.2806
20 F :px 1.7758 0.7402 -4.7367 -3.2159
22 F :dxz 0.0040 0.0028 0.0038 0.0233
23 F :dxz 0.0384 -0.0238 0.1528 0.2422
24 F :fxxx 0.0048 0.0007 -0.0107 -0.0101
25 F :fxyy 0.0048 0.0007 -0.0107 -0.0101
26 F :fxzz 0.0051 0.0009 -0.0114 -0.0071
27 F :fxxx 0.1547 0.0210 -0.2756 -0.2273
28 F :fxyy 0.1547 0.0210 -0.2756 -0.2273
29 F :fxzz 0.1547 0.0170 -0.2732 -0.2456
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0534 -0.0053 -0.0483 -0.0015 0.0883 -0.0035 0.0000
2 Li :py -0.0379 -0.1653 0.3844 0.3117 1.5802 0.0192 -0.0000
3 Li :py -0.0252 0.6361 -2.1910 -1.1717 -2.5308 0.1275 -0.0000
4 Li :py 0.0035 -1.3378 1.2389 0.4625 0.8448 -0.0429 -0.0000
5 Li :dyz -0.0269 0.0957 0.2184 -0.8970 0.4386 0.9669 0.0000
6 Li :dyz 0.0025 -0.3998 -0.9722 3.9969 -2.1916 -4.4701 0.0000
7 Li :dyz -0.0241 0.2014 0.6114 -1.7756 0.5980 1.0863 -0.0000
8 Li :fxxy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 0.2492
9 Li :fyyy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 -0.0831
10 Li :fyzz -0.0095 0.0150 -0.0348 -0.0699 -0.0780 -0.2094 0.0000
11 Li :fxxy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 -0.7912
12 Li :fyyy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 0.2637
13 Li :fyzz -0.0019 -0.0299 0.0683 0.1794 0.1764 0.8501 0.0000
14 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 0.0198
15 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 -0.0066
16 Li :g500 -0.0022 0.0320 0.0730 -0.3033 0.1568 0.3745 -0.0000
17 F :py -0.9103 0.0550 0.1052 0.1565 -0.1667 0.0403 0.0000
18 F :py 0.0064 0.0091 -0.0072 -0.0527 -0.0202 -0.1700 -0.0000
19 F :py 0.0080 -0.0410 0.0318 0.2151 0.0951 0.7120 0.0000
20 F :py -0.0381 0.0180 0.0289 -0.0611 -0.0647 -0.7624 0.0000
23 F :dyz 0.0136 0.0033 -0.0052 -0.0263 -0.0198 -0.0527 0.0000
27 F :fxxy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 -0.0024
28 F :fyyy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 0.0008
29 F :fyzz -0.0046 0.0047 -0.0027 -0.0211 -0.0101 -0.0599 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0216 -0.3340 -0.0145 -0.0989
2 Li :py -1.1958 -0.4119 2.8688 1.7913
3 Li :py 0.9084 -2.1527 -0.1795 -0.1210
4 Li :py -0.2401 0.5826 0.0390 0.0235
5 Li :dyz 1.9039 0.5571 1.5298 -2.3177
6 Li :dyz -8.8485 -2.6397 -3.1966 10.5376
7 Li :dyz 1.3348 0.3134 0.8206 -1.0078
8 Li :fxxy -0.0166 -0.1713 -0.0836 -0.1447
9 Li :fyyy -0.0166 -0.1713 -0.0836 -0.1447
10 Li :fyzz 0.2632 -0.1771 0.2311 0.5608
11 Li :fxxy 0.0598 0.5279 -0.2178 -0.0611
12 Li :fyyy 0.0598 0.5279 -0.2178 -0.0611
13 Li :fyzz -0.9541 0.2404 0.6660 0.1450
14 Li :g500 0.6247 0.1990 0.4751 -0.8818
15 Li :g500 0.6247 0.1990 0.4751 -0.8818
16 Li :g500 0.6176 0.1749 0.5834 -0.8337
17 F :py 0.3004 0.1314 0.1824 0.3504
18 F :py 0.3663 0.0457 -0.6070 -0.5007
19 F :py -1.5568 -0.1938 2.7258 2.2806
20 F :py 1.7758 0.7402 -4.7367 -3.2159
22 F :dyz 0.0040 0.0028 0.0038 0.0233
23 F :dyz 0.0384 -0.0238 0.1528 0.2422
24 F :fxxy 0.0048 0.0007 -0.0107 -0.0101
25 F :fyyy 0.0048 0.0007 -0.0107 -0.0101
26 F :fyzz 0.0051 0.0009 -0.0114 -0.0071
27 F :fxxy 0.1547 0.0210 -0.2756 -0.2273
28 F :fyyy 0.1547 0.0210 -0.2756 -0.2273
29 F :fyzz 0.1547 0.0170 -0.2732 -0.2456
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8237 -1.6993 -0.8225 -3.0826 -0.0982 -0.0000 0.1612
2 Li :dxy -3.6987 7.8439 3.8333 11.5147 0.5145 0.0000 -0.5271
3 Li :dxy 1.8253 -1.6498 -0.7462 -1.4371 -0.0629 -0.0000 0.0564
4 Li :fxyz 0.0274 0.1720 -0.3843 0.1027 0.1239 0.0000 1.5805
5 Li :fxyz -0.0794 -0.5990 1.1417 -0.0489 -0.0107 -0.0000 -1.0327
6 Li :g500 0.2812 -0.5940 -0.2822 -1.0729 -0.1635 -0.2887 0.0542
7 Li :g500 0.2812 -0.5940 -0.2822 -1.0729 -0.1635 0.2887 0.0542
8 Li :g500 0.2822 -0.5788 -0.3210 -1.1060 0.6471 -0.0000 0.0184
9 F :dxy 0.0005 0.0008 0.0008 -0.0025 0.0119 -0.0000 0.0079
11 F :dxy 0.0013 -0.0014 0.0448 -0.0063 -0.1556 0.0000 0.0321
13 F :fxyz 0.0003 0.0067 -0.0145 0.0051 0.0381 0.0000 0.0257
Orbital 8 9 10
1 Li :dxy -0.8322 -0.3679 0.1873
2 Li :dxy 9.8838 0.1013 0.3962
3 Li :dxy -0.9523 0.0050 -0.0284
4 Li :fxyz -0.0738 -0.8692 0.3512
5 Li :fxyz 0.0167 0.2005 -0.2209
6 Li :g500 -1.0883 0.0444 -0.0625
7 Li :g500 -1.0883 0.0444 -0.0625
8 Li :g500 -1.1288 -0.4478 -0.0066
9 F :dxy 0.0005 -0.0029 -0.0388
10 F :dxy 0.0126 0.1565 -0.0269
11 F :dxy 0.1088 1.5189 -0.0370
12 F :fxyz -0.0013 0.0008 -0.0918
13 F :fxyz -0.0024 0.0067 1.0552
14 F :g500 -0.0021 -0.0319 -0.0259
15 F :g500 -0.0021 -0.0319 -0.0259
16 F :g500 -0.0024 -0.0308 -0.0282
Total CPU time used in SIRIUS : 2.60 seconds
Total wall time used in SIRIUS : 1.00 seconds
Date and time (Linux) : Wed Jan 22 21:40:56 2020
Host name : nazare082.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 -26.1229
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.3966
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 : -107.2492041029790784
Iter. 1: Coupled cluster CC2 energy : -107.2490900585205793
Iter. 2: Coupled cluster CC2 energy : -107.2517931427080669
Iter. 3: Coupled cluster CC2 energy : -107.2526231665093235
Iter. 4: Coupled cluster CC2 energy : -107.2524965670439343
Iter. 5: Coupled cluster CC2 energy : -107.2524864891609440
Iter. 6: Coupled cluster CC2 energy : -107.2525028662722661
Iter. 7: Coupled cluster CC2 energy : -107.2525046522959116
Iter. 8: Coupled cluster CC2 energy : -107.2525038197777008
Iter. 9: Coupled cluster CC2 energy : -107.2525037715969205
Iter. 10: Coupled cluster CC2 energy : -107.2525037226332500
Iter. 11: Coupled cluster CC2 energy : -107.2525037005971171
Iter. 12: Coupled cluster CC2 energy : -107.2525037069814147
CC2 energy converged to within 0.10D-07 is -107.252503706981
Final 2-norm of the CC vector function: 5.04887616D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9482878223
Total MP2 energy: -107.2492041030
Total CC2 energy: -107.2525037070
+--------------------------------------------+
! 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.144
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 0.2459544758 6.6927617405
2 0.3238700171 8.8129514690
3 0.3249050672 8.8411166146
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.006549231132368
@@ 1 2 -106.928633689894497
@@ 1 3 -106.927598639807371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5493 %
Double Excitation Contribution : 7.4507 %
||T1||/||T2|| : 3.5244
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 | | 0.791891 |
| 1 1 | 3 2 | 59 | | -0.451766 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.055138 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.059570 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.055138 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.059570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.192405
Printed all double excitations greater than 0.054592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9865 %
Double Excitation Contribution : 7.0135 %
||T1||/||T2|| : 3.6412
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 | | 0.574704 |
| 2 2 | 2 1 | 114 | | 0.325368 |
| 3 3 | 1 1 | 144 | | -0.574704 |
| 3 3 | 2 1 | 145 | | -0.325368 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.053854 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.053854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.192859
Printed all double excitations greater than 0.052966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4931 %
Double Excitation Contribution : 7.5069 %
||T1||/||T2|| : 3.5101
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 | | -0.831343 |
| 1 1 | 4 2 | 60 | | -0.314205 |
| 1 1 | 7 2 | 63 | | -0.217044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.057263 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.061536 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.065381 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.061536 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.065381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054798
--------------------------
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.144
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 0.2452350037 6.6731839067
2 0.3179002797 8.6505066514
3 0.3221042587 8.7649027400
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.007268703306210
@@ 1 2 -106.934603427281502
@@ 1 3 -106.930399448250100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0017 %
Double Excitation Contribution (+/-): 1.0894 % / 1.9089 %
||T1||/||T2|| : 5.6879
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 | | 0.805711 |
| 1 1 | 3 2 | 59 | | -0.462323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.006981 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.009459 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.007847 |
| 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | -0.007175 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.008113 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009202 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009229 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.011121 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.012160 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007964 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.010238 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.022922 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009944 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.018067 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021635 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.007707 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020182 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.018315 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.013956 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007581 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.008002 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.011564 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.008128 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.011763 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.009327 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.011722 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011415 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.009634 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008434 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.013589 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.015745 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.022160 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.025665 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.025440 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.028010 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024527 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027693 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.027486 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.030277 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.011493 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.012361 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.009229 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.009536 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.016878 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017973 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.009193 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009672 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.011294 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012894 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.007761 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.007405 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.007435 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008394 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008340 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.011605 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014232 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013027 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.014548 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.013820 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.016174 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014662 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.016249 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.007286 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.007877 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009489 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010074 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007280 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.006946 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.013589 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.015745 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.022160 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.025665 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.025440 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.028010 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024527 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027693 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.027486 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.030277 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.011493 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.012361 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.009229 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.009536 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.016878 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017973 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.009193 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009672 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.011294 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012894 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.007761 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.007405 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.007435 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008394 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008340 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.011605 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014232 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013027 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.014548 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.013820 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.016174 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014662 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.016249 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.007286 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.007877 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009489 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010074 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007280 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.006946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.006926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6461 %
Double Excitation Contribution (+/-): 0.9371 % / 1.4168 %
||T1||/||T2|| : 6.4407
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 | | 0.550460 |
| 2 2 | 2 1 | 114 | | 0.347834 |
| 3 3 | 1 1 | 144 | | 0.550460 |
| 3 3 | 2 1 | 145 | | 0.347834 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.007125 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.006451 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006773 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006512 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006238 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013331 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.013349 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007475 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006176 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.010471 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.010962 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.011050 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011897 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.006282 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.006717 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010479 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011034 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006291 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006603 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010362 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010963 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | 0.006533 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | -0.006951 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.007125 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.006451 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006773 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006512 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006238 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013331 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.013349 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007475 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006176 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.010471 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010962 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.011050 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011897 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006282 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.006717 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010479 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011034 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006291 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006603 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010362 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010963 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | 0.006533 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.006951 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012360 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019965 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018213 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022844 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.008362 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.008978 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013559 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007222 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008210 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006658 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008541 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009325 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013003 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008332 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.019505 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.020498 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.010718 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.019455 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.017346 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016855 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.015719 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018335 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019910 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006505 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.007123 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.006978 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.007714 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010522 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011804 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.006311 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.006771 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007478 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.020498 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.010718 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017528 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.012013 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.007399 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.011943 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008016 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010095 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011222 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007212 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019455 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.017346 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.012013 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.007399 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.007199 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016855 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015719 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.011943 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008016 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018335 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019910 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010095 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011222 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006505 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.007123 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.006978 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.007714 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010522 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011804 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007212 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.006311 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.006771 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007478 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.012360 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.019965 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.018213 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022844 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008362 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008978 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013559 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007222 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008210 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006658 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008541 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009325 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013003 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.006137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5052 %
Double Excitation Contribution (+/-): 0.7366 % / 1.7582 %
||T1||/||T2|| : 6.2516
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 | | -0.577975 |
| 2 2 | 2 1 | 114 | | -0.340898 |
| 3 3 | 1 1 | 144 | | 0.577975 |
| 3 3 | 2 1 | 145 | | 0.340898 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (+) 6342 | 0.006374 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.007542 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | -0.006804 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.007140 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.006369 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.013604 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014856 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006488 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007090 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.010899 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.011672 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.011752 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.012596 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006663 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011039 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011664 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006550 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.010891 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011576 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | -0.006920 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.007318 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.006351 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (+) 10310 | -0.006374 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.007542 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.006804 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.007140 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006369 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013604 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.014856 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006488 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007090 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.010899 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.011672 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.011752 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.012596 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.006663 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011039 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011664 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006550 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010891 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011576 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | 0.006920 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.007318 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.006351 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013529 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021521 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019485 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024219 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.008842 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009488 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.014299 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007605 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008635 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007003 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008822 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009494 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013003 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008245 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.022485 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.010940 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023299 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.017473 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.022117 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.015656 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.019227 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019807 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020855 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.006917 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.007470 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007483 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008022 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.011608 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.012001 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.006366 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.007558 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007500 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010940 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023299 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.019193 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.007150 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.012776 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007720 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.012916 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010592 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010734 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006715 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006404 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.017473 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022117 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.007150 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012776 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.007335 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015656 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.019227 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007720 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.012916 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.006431 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019807 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020855 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010592 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.010734 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006917 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.007470 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.007483 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.008022 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.011608 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.012001 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006715 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006404 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.006366 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.007558 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007500 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.013529 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.021521 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.019485 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024219 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008842 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.009488 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.014299 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007605 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008635 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007003 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008822 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009494 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013003 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.006318
*******************************************************************************
--------------------------
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. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2567327401 6.9860532297
2 0.3144198705 8.5557998992
3 0.3357093030 9.1351148265
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.995770966899116
@@ 2 2 -106.938083836489284
@@ 2 3 -106.916794403993052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6969 %
Double Excitation Contribution : 7.3031 %
||T1||/||T2|| : 3.5627
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 | | 0.792100 |
| 1 2 | 3 1 | 65 | | -0.448730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.059167 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.062095 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.062218 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.064071 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.056021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.192559
Printed all double excitations greater than 0.054048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5242 %
Double Excitation Contribution : 7.4758 %
||T1||/||T2|| : 3.5180
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 | | 0.816183 |
| 2 1 | 2 2 | 33 | | 0.452531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.060889 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063862 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.059677 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7644 %
Double Excitation Contribution : 7.2356 %
||T1||/||T2|| : 3.5806
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 | | 0.838321 |
| 1 2 | 4 1 | 66 | | 0.328626 |
| 1 2 | 7 1 | 69 | | 0.218220 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | -0.055996 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.071298 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.056914 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.071207 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.060554 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.062108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.192629
Printed all double excitations greater than 0.053798
*******************************************************************************
--------------------------
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. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559013043 6.9634287103
2 0.3133719754 8.5272852246
3 0.3338924955 9.0856769801
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.996602402711275
@@ 2 2 -106.939131731533024
@@ 2 3 -106.918611211471855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4037 %
Double Excitation Contribution (+/-): 0.8138 % / 1.7826 %
||T1||/||T2|| : 6.1250
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 | | 0.804273 |
| 1 2 | 3 1 | 65 | | -0.458332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.032244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0693 %
Double Excitation Contribution (+/-): 1.0364 % / 1.8943 %
||T1||/||T2|| : 5.7551
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 | | 0.826799 |
| 2 1 | 2 2 | 33 | | 0.471327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008539 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007341 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009460 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009732 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009674 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011281 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.008042 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.012540 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007201 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015533 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.016399 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025655 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.026038 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.030324 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.023403 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026994 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.029773 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032217 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.010469 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011126 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.010587 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.010697 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.017634 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018430 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.009534 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009828 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.011767 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.013162 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.008347 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007794 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.007629 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008478 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015087 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016496 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023693 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025863 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.027757 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.030161 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024664 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026867 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029215 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031994 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.010403 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011173 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.010559 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.010740 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017237 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018395 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.009303 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009821 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011440 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.013128 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008217 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007804 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007449 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008480 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012016 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.009533 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.011729 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011140 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.009901 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007884 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013317 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.010530 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014598 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011260 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015507 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.015582 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.016438 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007038 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009917 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009942 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.008181 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.007748 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011147 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.025266 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.009842 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.019757 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.022762 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.007028 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.007300 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020501 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.019828 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.013401 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.007614 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.007422 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.011395 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007141 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.007376 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.008243 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012372 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013730 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.013383 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.014683 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013875 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.015161 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.014821 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.016267 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.006982 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009257 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009858 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007134 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.008691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.006848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3351 %
Double Excitation Contribution (+/-): 0.8407 % / 1.8242 %
||T1||/||T2|| : 6.0436
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 | | -0.200896 |
| 1 2 | 2 1 | 64 | | 0.839621 |
| 1 2 | 4 1 | 66 | | 0.350428 |
| 1 2 | 7 1 | 69 | | 0.242501 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.033390 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032649
*******************************************************************************
--------------------------
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. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2567327401 6.9860532297
2 0.3144198705 8.5557998992
3 0.3357093030 9.1351148265
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.995770966899101
@@ 3 2 -106.938083836489284
@@ 3 3 -106.916794403993052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6969 %
Double Excitation Contribution : 7.3031 %
||T1||/||T2|| : 3.5627
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 | | 0.792100 |
| 1 3 | 3 1 | 81 | | -0.448730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.056021 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.059167 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.062095 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.062218 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.064071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.192559
Printed all double excitations greater than 0.054048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5242 %
Double Excitation Contribution : 7.4758 %
||T1||/||T2|| : 3.5180
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 | | 0.816183 |
| 3 1 | 2 2 | 33 | | 0.452531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.059677 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063274 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.060889 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7644 %
Double Excitation Contribution : 7.2356 %
||T1||/||T2|| : 3.5806
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 | | 0.838321 |
| 1 3 | 4 1 | 82 | | 0.328626 |
| 1 3 | 7 1 | 85 | | 0.218220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.060554 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.062108 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | -0.055996 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.071298 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.056914 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.071207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.192629
Printed all double excitations greater than 0.053798
*******************************************************************************
--------------------------
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. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559013043 6.9634287103
2 0.3133719754 8.5272852246
3 0.3338924955 9.0856769801
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.996602402711261
@@ 3 2 -106.939131731533024
@@ 3 3 -106.918611211471827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4037 %
Double Excitation Contribution (+/-): 0.8138 % / 1.7826 %
||T1||/||T2|| : 6.1250
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 | | 0.804273 |
| 1 3 | 3 1 | 81 | | -0.458332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.032244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0693 %
Double Excitation Contribution (+/-): 1.0364 % / 1.8943 %
||T1||/||T2|| : 5.7551
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 | | 0.826799 |
| 3 1 | 2 2 | 33 | | 0.471327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008539 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007341 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009460 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009732 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009674 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011281 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.008042 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.012540 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007201 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016496 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025863 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.030161 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026867 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031994 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011173 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.010740 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018395 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009821 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.013128 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007804 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008480 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015533 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.016399 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025655 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026038 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.030324 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.023403 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026994 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029773 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032217 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.010469 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011126 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.010587 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.010697 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017634 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018430 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.009534 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009828 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011767 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.013162 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008347 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007794 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007629 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008478 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012016 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.009533 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.011729 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011140 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.009901 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007884 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008243 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013730 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014683 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015161 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.016267 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.006982 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009858 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.008181 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007134 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.007748 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011147 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.025266 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.009842 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.019757 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.022762 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.007028 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.007300 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020501 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.019828 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.013401 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.007614 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.007422 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.011395 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.008691 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013317 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.010530 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.014598 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011260 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015507 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.015582 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.016438 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.007038 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009917 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009942 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007141 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.029215 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.010403 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.010559 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.017237 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.009303 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.011440 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.008217 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.007449 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.007376 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012372 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.013383 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013875 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.014821 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009257 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015087 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023693 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.027757 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.006848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3351 %
Double Excitation Contribution (+/-): 0.8407 % / 1.8242 %
||T1||/||T2|| : 6.0436
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 | | -0.200896 |
| 1 3 | 2 1 | 80 | | 0.839621 |
| 1 3 | 4 1 | 82 | | 0.350428 |
| 1 3 | 7 1 | 85 | | 0.242501 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.033390 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032649
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 33
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 0.3238703504 8.8129605396
2 0.3250728791 8.8456830089
3 0.3906975974 10.6314224326
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.928633356559160
@@ 4 2 -106.927430827901588
@@ 4 3 -106.861806109586510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7355 %
Double Excitation Contribution : 7.2645 %
||T1||/||T2|| : 3.5729
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 | | 0.573910 |
| 2 3 | 2 1 | 65 | | 0.324912 |
| 3 2 | 1 1 | 33 | | 0.573950 |
| 3 2 | 2 1 | 34 | | 0.324934 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012217 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.023060 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.014558 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.012638 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.011730 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015595 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022810 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.023216 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023657 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011358 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015013 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.014212 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027449 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.041021 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.046982 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.041608 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.047622 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.017507 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.018769 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027859 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014758 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016646 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013710 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024113 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.014857 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.014370 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021075 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020547 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021685 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012705 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.029631 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012148 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.023269 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025100 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023226 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024668 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.036573 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.041651 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036596 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042183 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.014881 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.016044 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024379 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012940 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.015312 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012051 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013584 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.010949 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.012775 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012552 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011138 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021346 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013077 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012703 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029628 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012147 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.023268 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027447 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.041018 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046978 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041605 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047620 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.017506 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018768 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027856 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014757 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016645 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013709 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013583 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010948 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012775 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012552 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011138 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022809 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023215 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023655 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.024111 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014856 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025099 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023225 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.023058 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.014557 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012637 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011729 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.014370 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012216 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011357 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015012 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.014211 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024667 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.036570 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.041647 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036593 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042181 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.014880 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.016043 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.024377 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012939 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015311 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012050 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021074 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020545 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021683 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021345 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013077 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.192599
Printed all double excitations greater than 0.010781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9480 %
Double Excitation Contribution : 7.0520 %
||T1||/||T2|| : 3.6305
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 | | 0.577117 |
| 2 3 | 2 1 | 65 | | 0.322050 |
| 3 2 | 1 1 | 33 | | -0.576944 |
| 3 2 | 2 1 | 34 | | -0.321951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.010717 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012285 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023196 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.014637 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012706 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011796 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.020015 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.022066 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022768 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.011423 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015097 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.014291 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.024399 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039640 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046702 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041432 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047811 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.017541 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.018880 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027990 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.014831 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016729 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013783 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.023719 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014669 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013657 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.020015 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020143 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021074 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012786 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.029828 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.012220 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.023416 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.025251 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023361 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.024400 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036374 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041716 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036720 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042548 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.015066 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.016194 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.024609 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013079 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015485 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012151 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013450 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.010838 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012652 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012436 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011021 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021333 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013066 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012790 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029835 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012223 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.023423 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024412 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.039653 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046714 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041442 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047826 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.017547 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018887 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028000 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014835 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016734 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013786 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013453 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010840 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012655 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012440 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011025 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020023 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022072 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022774 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023725 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014674 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025259 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023368 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.023203 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.014641 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012710 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011799 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.013663 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.010721 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012289 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011427 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015101 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.014294 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024411 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.036385 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.041727 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036729 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042561 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015071 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.016199 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.024617 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.013083 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015489 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012154 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020023 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020149 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021079 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021338 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192819
Printed all double excitations greater than 0.010622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4809 %
Double Excitation Contribution : 7.5191 %
||T1||/||T2|| : 3.5071
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 | | -0.341359 |
| 2 3 | 2 1 | 65 | | 0.555980 |
| 3 2 | 1 1 | 33 | | -0.341249 |
| 3 2 | 2 1 | 34 | | 0.555787 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.015433 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011674 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.014455 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.013566 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.022574 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.041134 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.043485 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.041469 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.013637 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.011353 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012583 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.018210 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023860 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.031458 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.024712 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.031052 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012993 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.017539 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.044887 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.017977 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017262 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026835 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014165 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015947 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.012968 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019934 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.037117 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.038254 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.037149 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.013231 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.020738 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.015950 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.016329 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.014517 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.016185 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020456 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.027887 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.020984 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.027493 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011419 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.015334 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.011658 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.027361 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.012064 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.021608 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023773 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.022537 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.021462 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | 0.014643 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.012485 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.039610 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.015733 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014584 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.023607 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.012407 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.014630 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.011380 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013190 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020747 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.015952 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018206 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023871 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.031475 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.024721 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.031055 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012998 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.017549 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.011663 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.027374 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.012069 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.021616 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.023781 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.022545 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.021470 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | 0.014648 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.041146 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.043504 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.041487 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.044903 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017983 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017269 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026845 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014171 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015953 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.012972 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.016331 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.014523 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015441 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011678 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.014460 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.012489 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019935 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012586 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.013234 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.016181 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020466 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.027902 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.020991 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.027495 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011423 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015342 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.013571 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.037130 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.038271 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.037165 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.039624 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.015739 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014589 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.023616 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.012412 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.014635 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.011384 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.022577 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013191 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.013640 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.011355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.010968
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 33
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 0.3221019510 8.7648399445
2 0.3247925078 8.8380537174
3 0.3896669683 10.6033775891
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.930401755942199
@@ 4 2 -106.927711199211927
@@ 4 3 -106.862836738653158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5052 %
Double Excitation Contribution (+/-): 0.7366 % / 1.7582 %
||T1||/||T2|| : 6.2516
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 | | 0.578000 |
| 2 3 | 2 1 | 65 | | 0.340980 |
| 3 2 | 1 1 | 33 | | 0.577898 |
| 3 2 | 2 1 | 34 | | 0.340922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010888 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011573 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | 0.006918 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | -0.007316 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.006350 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010054 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011501 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011725 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006373 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007540 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.006802 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.007138 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011936 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019523 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.023153 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020613 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023903 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.008816 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009440 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014022 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007441 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008401 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006900 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012597 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007793 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009139 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007154 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010100 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007723 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010689 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006368 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013602 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014854 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.010900 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011672 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011752 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012595 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011037 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011662 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010541 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010935 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017292 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017471 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.020476 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015656 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018098 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019806 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021171 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006916 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007495 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.007482 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008067 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011605 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012271 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006526 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007556 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007730 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006489 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007091 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.006664 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006551 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010594 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011146 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006715 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006859 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006369 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013604 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014856 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.010902 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.011674 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011939 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019527 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023156 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020616 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023908 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.008818 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009442 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014025 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007442 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008402 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006901 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006490 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007092 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.006665 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006552 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010058 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011504 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011727 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012598 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007794 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011754 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012598 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011039 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011664 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010890 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011575 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | 0.006919 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.007317 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006351 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010936 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017473 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007155 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015659 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007724 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.007484 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011608 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006716 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.006374 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007541 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.006803 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.007139 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010543 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017295 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.020480 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018101 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021175 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007497 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008068 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.012274 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006527 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007731 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009142 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010102 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010690 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011147 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006860 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019811 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010595 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006918 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.006318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3773 %
Double Excitation Contribution (+/-): 0.7687 % / 1.8540 %
||T1||/||T2|| : 6.0934
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 | | -0.589620 |
| 2 3 | 2 1 | 65 | | -0.330453 |
| 3 2 | 1 1 | 33 | | 0.589762 |
| 3 2 | 2 1 | 34 | | 0.330532 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011153 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011852 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | 0.007072 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | -0.007480 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.006493 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007624 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011148 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011695 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011810 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006518 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007715 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.006957 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.007303 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013894 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.020872 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.024056 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021341 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024537 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009049 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009675 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014364 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007618 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008598 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007062 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012354 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007610 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009390 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007262 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009965 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007924 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010682 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006533 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013952 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015239 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011178 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011964 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012035 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012902 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011298 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011937 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011034 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.011582 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017963 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018308 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.021117 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016347 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018592 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020583 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021632 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.007125 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007613 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.007661 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008245 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011953 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012513 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006644 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007790 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007863 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006902 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.006493 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010672 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010766 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006681 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006623 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006531 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013948 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015234 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.011175 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.011961 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013893 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.020868 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024049 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021335 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024532 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.009048 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009673 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014361 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007616 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008596 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007060 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006901 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006491 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011146 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011693 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011808 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012351 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007608 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.012032 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.012899 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011296 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011934 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011150 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011850 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | -0.007070 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.007478 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.006492 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011580 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018302 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007260 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.016342 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007922 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007660 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011951 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006680 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006516 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007713 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.006955 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.007301 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011034 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017959 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021111 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018587 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021628 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.007612 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008244 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012511 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006642 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007861 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009389 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009963 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010679 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010763 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006622 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007623 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020579 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010670 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007124 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.006478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2216 %
Double Excitation Contribution (+/-): 0.8646 % / 1.9138 %
||T1||/||T2|| : 5.9154
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 | | -0.365414 |
| 2 3 | 2 1 | 65 | | 0.557094 |
| 3 2 | 1 1 | 33 | | -0.365706 |
| 3 2 | 2 1 | 34 | | 0.557563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007787 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008249 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | 0.007227 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.006786 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012902 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017720 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.021724 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019690 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.008606 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014608 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.016823 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013856 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016634 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006926 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.009398 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.022452 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008892 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008648 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013410 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007149 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.008054 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011577 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015701 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.017601 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.019101 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.012081 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017522 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010181 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011077 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008005 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.008519 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008181 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.008750 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007364 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007793 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.007527 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.020957 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012800 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013827 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014911 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013139 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011874 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013627 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014727 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007465 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008219 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.012558 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013678 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.010010 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.010809 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.011041 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011875 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010619 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.011265 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.010058 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.010741 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (+) 23776 | 0.006911 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | -0.007315 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.018583 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019808 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006833 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007769 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007300 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.011141 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.011791 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | 0.007345 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.007392 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010175 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011071 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.007998 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.008511 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008594 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014597 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016813 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013847 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016617 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006920 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009390 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.012546 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013666 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.010001 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.010799 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.011031 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011864 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010609 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.011255 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.010049 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.010731 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (+) 29170 | 0.006905 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | -0.007309 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017702 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.021704 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019672 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.022432 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008884 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008640 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013398 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007143 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.008047 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008172 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008741 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007357 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007786 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007780 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008243 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | 0.007221 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.020940 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011568 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013819 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.017584 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013131 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.012069 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007459 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.011131 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.007517 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012790 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014902 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011867 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014712 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008212 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.006781 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015687 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.019084 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017506 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019790 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007763 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007293 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.011780 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.007387 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012894 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013613 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.018566 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006826 |
| 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | -0.007339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.006667
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 : -107.2525037069814147
Iter. 1: Coupled cluster CCSD energy : -107.2412281343395648
Iter. 2: Coupled cluster CCSD energy : -107.2443106755686557
Iter. 3: Coupled cluster CCSD energy : -107.2457387277161445
Iter. 4: Coupled cluster CCSD energy : -107.2456215469183292
Iter. 5: Coupled cluster CCSD energy : -107.2455941360776848
Iter. 6: Coupled cluster CCSD energy : -107.2455883768878806
Iter. 7: Coupled cluster CCSD energy : -107.2455832524452290
Iter. 8: Coupled cluster CCSD energy : -107.2455807673988488
Iter. 9: Coupled cluster CCSD energy : -107.2455807227058671
Iter. 10: Coupled cluster CCSD energy : -107.2455807153488365
CCSD energy converged to within 0.10D-07 is -107.245580715349
Final 2-norm of the CC vector function: 4.06592072D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9482878223
Total RSTAR energy: -107.2525037070
Total CCSD energy: -107.2455807153
+--------------------------------------------+
! 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 0.2848348511 7.7507505710
2 0.3518215325 9.5735508932
3 0.3641235806 9.9083066504
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.960745864200931
@@ 1 2 -106.893759182886654
@@ 1 3 -106.881457134793223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4937 %
Double Excitation Contribution : 4.5063 %
||T1||/||T2|| : 4.6034
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 | | 0.776113 |
| 1 1 | 2 2 | 58 | | 0.199605 |
| 1 1 | 3 2 | 59 | | -0.472513 |
| 1 1 | 6 2 | 62 | | 0.200425 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.043639 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.043639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4491 %
Double Excitation Contribution : 4.5509 %
||T1||/||T2|| : 4.5797
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 | | 0.541384 |
| 2 2 | 2 1 | 114 | | 0.368384 |
| 3 3 | 1 1 | 144 | | -0.541384 |
| 3 3 | 2 1 | 145 | | -0.368384 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009621 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.009166 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.012014 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.011361 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.016515 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.010052 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.014903 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.009338 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.016506 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.010564 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.016198 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.011072 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.016953 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.010412 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.010248 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.009348 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | -0.009064 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009621 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.009166 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012014 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.011361 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.016515 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.010052 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.014903 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.009338 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.016506 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.010564 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.016198 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.011072 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.016953 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.010412 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.010248 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.009348 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.009064 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.014262 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.034111 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.034374 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.032896 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.039050 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.015655 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.015220 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.025380 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013894 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015953 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012932 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.008739 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.017151 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.027003 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.027788 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.026996 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.012806 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.008852 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.017559 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.009531 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.010867 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.009080 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014811 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.013397 |
| 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.008687 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.010226 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.011693 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.020983 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.020353 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029069 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.010857 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.011740 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.018985 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.010416 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012422 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.009804 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.011693 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.010587 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.011627 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.018499 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012737 |
| 3 2 3 2 | 15 2 1 1 | 158 114 | 12517 | 0.008567 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.020983 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.010587 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.020353 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.011627 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029069 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.018499 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.010857 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.011740 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.018985 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012737 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.010416 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012422 |
| 3 2 3 2 | 2 15 1 1 | 145 127 | 10567 | -0.008567 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.009804 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.014262 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.034111 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.034374 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.032896 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.039050 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.015655 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.015220 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.025380 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.013894 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015953 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012932 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | -0.008739 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.017151 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.027003 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.027788 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.026996 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.012806 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.008852 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.017559 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.009531 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.010867 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.009080 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014811 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.013397 |
| 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.008687 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.010226 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010259 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010330 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010330 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.008533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5078 %
Double Excitation Contribution : 4.4922 %
||T1||/||T2|| : 4.6109
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 | | -0.676186 |
| 1 1 | 4 2 | 60 | | -0.280737 |
| 1 1 | 7 2 | 63 | | -0.247331 |
| 2 2 | 1 1 | 113 | | 0.324176 |
| 3 3 | 1 1 | 144 | | 0.324176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 24 2 2 1 | 80 2 | 3162 | -0.009082 |
| 1 1 1 1 | 30 2 2 1 | 86 2 | 3657 | -0.011286 |
| 1 1 1 1 | 2 4 2 1 | 58 4 | 1657 | 0.008625 |
| 1 1 1 1 | 2 7 2 1 | 58 7 | 1660 | 0.012018 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | 1661 | 0.012583 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | 1666 | 0.013854 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | 1667 | 0.015244 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | 1677 | -0.017982 |
| 1 1 1 1 | 2 31 2 1 | 58 31 | 1684 | 0.011865 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | -0.013747 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.030332 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | -0.025161 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.029265 |
| 1 1 1 1 | 15 2 2 2 | 71 58 | 2543 | 0.012137 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.027175 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | -0.029740 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | 3061 | -0.016811 |
| 1 1 1 1 | 23 2 2 2 | 79 58 | 3139 | 0.010364 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | 3218 | -0.008777 |
| 1 1 1 1 | 25 2 2 2 | 81 58 | 3298 | 0.009059 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | 3544 | 0.016166 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | 3713 | 0.014258 |
| 1 1 1 1 | 33 2 2 2 | 89 58 | 3974 | -0.008623 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.010186 |
| 1 1 1 1 | 10 4 2 2 | 66 60 | 2205 | -0.009637 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | 2406 | 0.011596 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | 2616 | 0.011192 |
| 1 1 1 1 | 18 4 2 2 | 74 60 | 2761 | -0.011557 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.010099 |
| 1 1 1 1 | 7 7 2 2 | 63 63 | 2016 | 0.010961 |
| 1 1 1 1 | 10 7 2 2 | 66 63 | 2208 | -0.011772 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.012843 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | 2619 | 0.010108 |
| 1 1 1 1 | 18 7 2 2 | 74 63 | 2764 | -0.012439 |
| 2 1 2 1 | 16 2 1 1 | 128 2 | 8130 | -0.008873 |
| 2 1 2 1 | 17 2 1 1 | 129 2 | 8258 | 0.008785 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.008881 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | 6386 | 0.011297 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.021894 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.030054 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.026757 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.038868 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | 7198 | 0.012260 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | 7318 | 0.015543 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | 7439 | 0.024468 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | 7808 | -0.013358 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | 8059 | -0.018149 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | 8314 | -0.011221 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | 8443 | -0.012165 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | 6501 | 0.010810 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | 6615 | 0.012265 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | 6730 | -0.012159 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | 7081 | 0.015858 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | 7441 | 0.010099 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | 6618 | 0.008998 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | 7084 | 0.013867 |
| 2 1 2 1 | 10 7 1 2 | 122 63 | 7444 | 0.008596 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.008606 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.009343 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.009517 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.010165 |
| 3 1 3 1 | 16 2 1 1 | 159 2 | 12563 | -0.008873 |
| 3 1 3 1 | 17 2 1 1 | 160 2 | 12722 | 0.008785 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.008881 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | 10354 | 0.011297 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.021894 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.030054 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.026757 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.038868 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | 11383 | 0.012260 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | 11534 | 0.015543 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | 11686 | 0.024468 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | 12148 | -0.013358 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | 12461 | -0.018149 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | 12778 | -0.011221 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | 12938 | -0.012165 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | 10500 | 0.010810 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | 10645 | 0.012265 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | 10791 | -0.012159 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | 11235 | 0.015858 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | 11688 | 0.010099 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | 10648 | 0.008998 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | 11238 | 0.013867 |
| 3 1 3 1 | 10 7 1 2 | 153 63 | 11691 | 0.008596 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.008606 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.009343 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.009517 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.010165 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.008494 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.019044 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.019577 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.018477 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.022849 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.008894 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.009169 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.014992 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.009478 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.011923 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.011956 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.012076 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.013776 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.015241 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.015521 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.014409 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.017726 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.011306 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.015241 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.012731 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.009107 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.009225 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.009033 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.015521 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.009107 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.014409 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.009225 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.017726 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.009033 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.011306 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.008494 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.019044 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.019577 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.018477 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.022849 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.008894 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.009169 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.014992 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.009478 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.011923 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.011956 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.012076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.008478
--------------------------
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
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2831141364 7.7039275410
2 0.3415981762 9.2953592168
3 0.3481680425 9.4741343732
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.962466578943634
@@ 1 2 -106.903982539192810
@@ 1 3 -106.897412672882282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.4816 % / 1.1359 %
||T1||/||T2|| : 7.7992
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 | | 0.778827 |
| 1 1 | 2 2 | 58 | | 0.210395 |
| 1 1 | 3 2 | 59 | | -0.479009 |
| 1 1 | 6 2 | 62 | | 0.205033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006477 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (-) 3161 | 0.005163 |
| 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | -0.005284 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.006688 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.006156 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007275 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.007340 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008993 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.005616 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010153 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.006179 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.006716 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.006600 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.014107 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.005917 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.013115 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.015731 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.005118 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015828 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015686 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.011087 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.006404 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.006710 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010238 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.007312 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | 0.005091 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.008363 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.007716 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.009466 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.009829 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.009225 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007302 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.006633 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.005285 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.006776 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.008323 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.011758 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.014445 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.014310 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.017101 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014530 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.017624 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.017932 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.021949 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007751 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.009149 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.006145 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.007063 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011915 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.014391 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.006624 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007960 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008265 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010902 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.005509 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.005863 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005445 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007315 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.006091 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.005094 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007029 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.009073 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.008316 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010223 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.009131 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.011387 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.010615 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013253 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.005376 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.006309 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007347 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008931 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | -0.005149 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006799 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.005409 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005398 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.005285 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.006776 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008323 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.011758 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.014445 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.014310 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.017101 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014530 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.017624 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.017932 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.021949 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007751 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.009149 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.006145 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.007063 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011915 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.014391 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.006624 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007960 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008265 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010902 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.005509 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.005863 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005445 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007315 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.006091 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.005094 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007029 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.009073 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.008316 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010223 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.009131 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.011387 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.010615 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013253 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.005376 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.006309 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007347 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008931 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | -0.005149 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006799 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.005409 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.005087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6847 %
Double Excitation Contribution (+/-): 0.4738 % / 0.8414 %
||T1||/||T2|| : 8.6620
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 | | 0.506538 |
| 2 2 | 2 1 | 114 | | 0.390466 |
| 2 2 | 3 1 | 115 | | 0.200574 |
| 3 3 | 1 1 | 144 | | 0.506538 |
| 3 3 | 2 1 | 145 | | 0.390466 |
| 3 3 | 3 1 | 146 | | 0.200574 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.005520 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.005278 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.006922 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.007342 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.005151 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.004765 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.006124 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.006867 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | -0.004830 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.006667 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.007610 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.004998 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.005452 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.006617 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.007525 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005222 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.005787 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.006763 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.007878 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.004689 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.005494 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | -0.004801 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005520 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.005278 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006922 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007342 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.005151 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.004765 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.006124 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.006867 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.004830 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.006667 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.007610 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.004998 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.005452 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.006617 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.007525 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005222 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.005787 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.006763 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.007878 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.004689 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.005494 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.004801 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.006215 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.011559 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011579 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016983 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006628 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.007029 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011545 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006411 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007436 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006037 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.006369 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007190 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012104 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.005206 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.004650 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008690 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | 0.004913 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005786 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005261 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.009485 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.011567 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.004991 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.011469 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.009288 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010687 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009111 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012227 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013276 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.004633 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.004980 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.004642 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.005419 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007475 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008769 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.004826 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.004856 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005772 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.011567 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.004991 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012592 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009958 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.005082 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.010328 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.005686 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009488 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009360 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005864 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006573 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.011469 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.009288 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.009958 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.005082 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.007361 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.005800 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.005451 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010687 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009111 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.010328 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.005686 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.005800 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007135 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012227 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013276 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009488 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009360 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.005451 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.004633 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.004980 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.004642 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.005419 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007475 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008769 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005864 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006573 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.004826 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.004856 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005772 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006215 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.011559 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011579 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.016983 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.006628 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.007029 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011545 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006411 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007436 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006037 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.006369 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007190 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012104 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.005206 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.004650 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008690 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | 0.004913 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005786 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005261 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.004827 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.004827 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.004827 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.004827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.004587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5863 %
Double Excitation Contribution (+/-): 0.3207 % / 1.0930 %
||T1||/||T2|| : 8.3507
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 | | -0.533205 |
| 2 2 | 2 1 | 114 | | -0.382758 |
| 3 3 | 1 1 | 144 | | 0.533205 |
| 3 3 | 2 1 | 145 | | 0.382758 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005915 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.005597 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.006967 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.008155 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.005275 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.006256 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.007356 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.004902 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006933 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008148 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.005533 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006842 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.007999 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.004932 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.005796 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.007012 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.008358 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.005450 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.005070 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005915 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.005597 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006967 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008155 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.005275 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.006256 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.007356 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.004902 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.006933 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.008148 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.005533 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.006842 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.007999 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.004932 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.005796 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.007012 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.008358 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.005450 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.005070 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006904 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.012583 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.012499 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018119 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007052 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007452 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012236 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.006783 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007854 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006378 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.006630 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007360 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012173 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.005223 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008637 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | -0.004868 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005715 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.004941 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.011436 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.004838 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013748 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.008819 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.013718 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.008455 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012948 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012112 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015121 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.005866 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.004795 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.005819 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007717 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009527 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.005166 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.005161 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006117 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004808 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.004838 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013748 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.014299 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011179 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.005104 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.011615 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008064 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010928 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.005247 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005490 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006935 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.008819 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.013718 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.011179 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.007792 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.006229 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.005726 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008455 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012948 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.005104 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.011615 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.006229 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.007611 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012112 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015121 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.008064 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.010928 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.005726 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.005866 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.005247 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.004795 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.005819 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007717 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009527 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005490 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006935 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.005166 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.005161 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006117 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.004808 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006904 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.012583 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012499 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018119 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.007052 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.007452 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012236 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006783 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007854 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006378 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.006630 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007360 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012173 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.005223 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008637 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | 0.004868 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005715 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.004941 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005087 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005022 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005022 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.004756
*******************************************************************************
--------------------------
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 0.2868656335 7.8060109687
2 0.3517882204 9.5726444254
3 0.3668176067 9.9816148311
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.958715081887632
@@ 2 2 -106.893792494966334
@@ 2 3 -106.878763108641152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3156 %
Double Excitation Contribution : 4.6844 %
||T1||/||T2|| : 4.5108
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 | | 0.781125 |
| 1 2 | 2 1 | 64 | | 0.200279 |
| 1 2 | 3 1 | 65 | | -0.466625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.044863 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.054575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.043287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5475 %
Double Excitation Contribution : 4.4525 %
||T1||/||T2|| : 4.6324
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 | | 0.762266 |
| 2 1 | 2 2 | 33 | | 0.522768 |
| 2 1 | 3 2 | 34 | | 0.227235 |
| 2 1 | 4 2 | 35 | | -0.200429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.044018 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4748 %
Double Excitation Contribution : 4.5252 %
||T1||/||T2|| : 4.5933
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 | | 0.812282 |
| 1 2 | 4 1 | 66 | | 0.357566 |
| 1 2 | 7 1 | 69 | | 0.262490 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.046496 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.057681 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.045038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042545
*******************************************************************************
--------------------------
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 0.2837325292 7.7207548657
2 0.3495174346 9.5108532019
3 0.3638002002 9.8995070245
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.961848186120875
@@ 2 2 -106.896063280716319
@@ 2 3 -106.881780515103841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4825 %
Double Excitation Contribution (+/-): 0.3762 % / 1.1413 %
||T1||/||T2|| : 8.0559
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 | | 0.778281 |
| 1 2 | 2 1 | 64 | | 0.219788 |
| 1 2 | 3 1 | 65 | | -0.472664 |
| 1 2 | 6 1 | 68 | | 0.199845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.026689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4641 %
Double Excitation Contribution (+/-): 0.4396 % / 1.0963 %
||T1||/||T2|| : 8.0068
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 | | 0.757743 |
| 2 1 | 2 2 | 33 | | 0.538799 |
| 2 1 | 3 2 | 34 | | 0.241267 |
| 2 1 | 4 2 | 35 | | -0.217543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005021 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006216 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007005 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007382 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006241 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008542 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009878 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007212 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.006934 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.013126 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.012729 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.016838 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.012142 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.016075 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017764 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021655 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.006358 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.007820 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.006681 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.007504 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.011496 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013763 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006364 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007554 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007994 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010388 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005615 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005812 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005184 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006892 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006979 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008023 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011740 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.013565 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.014573 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.016919 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.013758 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.016113 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017911 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021494 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.006591 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.007824 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.006758 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.007534 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011431 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013697 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006287 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007520 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007838 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010318 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005572 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005816 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005084 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006882 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009545 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.008821 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.010653 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010780 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010499 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007618 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.006969 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009121 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.006674 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011256 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.007275 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.012157 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.011845 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.014918 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.005022 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.006486 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008150 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009779 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.005008 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005215 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005214 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005326 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005250 |
| 1 1 2 1 | 18 1 1 1 | 80 1 | (-) 80 | -0.005114 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | -0.006372 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006510 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.006618 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.014364 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.005347 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.013188 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.015598 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.005611 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.015152 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.015778 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.010019 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.006017 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.005787 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009412 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.004989 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006097 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.006817 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.005380 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.005870 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007419 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.005684 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008498 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009927 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.009782 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.011564 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.010420 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.012167 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.012179 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.014781 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.005564 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.006400 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008071 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009670 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.005330 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | 0.005618 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007335 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.006774 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | 0.005019 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.007391 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.005252 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.005385 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.006628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.004957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5040 %
Double Excitation Contribution (+/-): 0.3731 % / 1.1229 %
||T1||/||T2|| : 8.1146
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 | | -0.240471 |
| 1 2 | 2 1 | 64 | | 0.793271 |
| 1 2 | 4 1 | 66 | | 0.378600 |
| 1 2 | 7 1 | 69 | | 0.287248 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.027515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024462
*******************************************************************************
--------------------------
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 0.2868656335 7.8060109687
2 0.3517882204 9.5726444254
3 0.3668176067 9.9816148311
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.958715081887647
@@ 3 2 -106.893792494966334
@@ 3 3 -106.878763108641152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3156 %
Double Excitation Contribution : 4.6844 %
||T1||/||T2|| : 4.5108
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 | | 0.781125 |
| 1 3 | 2 1 | 80 | | 0.200279 |
| 1 3 | 3 1 | 81 | | -0.466625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.044863 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.054575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.043287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5475 %
Double Excitation Contribution : 4.4525 %
||T1||/||T2|| : 4.6324
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 | | 0.762266 |
| 3 1 | 2 2 | 33 | | 0.522768 |
| 3 1 | 3 2 | 34 | | 0.227235 |
| 3 1 | 4 2 | 35 | | -0.200429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043174 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.044018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4748 %
Double Excitation Contribution : 4.5252 %
||T1||/||T2|| : 4.5933
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 | | 0.812282 |
| 1 3 | 4 1 | 82 | | 0.357566 |
| 1 3 | 7 1 | 85 | | 0.262490 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.045038 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.046496 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.057681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042545
*******************************************************************************
--------------------------
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 0.2837325292 7.7207548657
2 0.3495174346 9.5108532019
3 0.3638002002 9.8995070245
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.961848186120889
@@ 3 2 -106.896063280716319
@@ 3 3 -106.881780515103856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4825 %
Double Excitation Contribution (+/-): 0.3762 % / 1.1413 %
||T1||/||T2|| : 8.0559
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 | | 0.778281 |
| 1 3 | 2 1 | 80 | | 0.219788 |
| 1 3 | 3 1 | 81 | | -0.472664 |
| 1 3 | 6 1 | 84 | | 0.199845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.026689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4641 %
Double Excitation Contribution (+/-): 0.4396 % / 1.0963 %
||T1||/||T2|| : 8.0068
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 | | 0.757743 |
| 3 1 | 2 2 | 33 | | 0.538799 |
| 3 1 | 3 2 | 34 | | 0.241267 |
| 3 1 | 4 2 | 35 | | -0.217543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005019 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006216 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007005 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007382 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006241 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008542 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009878 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008023 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.013565 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.016919 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.016113 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021494 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.007824 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.007534 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013697 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007520 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010318 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005816 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006882 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007212 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.006934 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.013126 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.012729 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.016838 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.012142 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.016075 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017764 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021655 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.006358 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.007820 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.006681 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.007504 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011496 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013763 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006364 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007554 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007994 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010388 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005615 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005812 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005184 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006892 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009545 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.008821 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.010653 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010780 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010499 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007618 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.006969 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005684 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009927 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011564 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.012167 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.014781 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.006400 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009670 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.005008 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005326 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005250 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005215 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005214 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006510 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.005330 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007335 |
| 1 1 3 1 | 2 1 1 1 | 80 1 | (-) 80 | -0.005114 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | -0.006372 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | 0.005021 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.006618 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.014364 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.005347 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.013188 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.015598 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.005611 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.015152 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.015778 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.010019 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.006017 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.005787 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009412 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.007391 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.004989 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006097 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.006817 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.009121 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.006674 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.011256 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.007275 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.012157 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.011845 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.014918 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.005022 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.006486 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008150 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009779 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.005380 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.005870 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007419 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.005252 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.006628 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.006774 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.017911 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.006591 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.006758 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.011431 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.006287 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007838 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005572 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005084 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008498 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.009782 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.010420 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.012179 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.005564 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008071 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | -0.005618 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006979 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.011740 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.014573 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.013758 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.005385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.004957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5040 %
Double Excitation Contribution (+/-): 0.3731 % / 1.1229 %
||T1||/||T2|| : 8.1146
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 | | -0.240471 |
| 1 3 | 2 1 | 80 | | 0.793271 |
| 1 3 | 4 1 | 82 | | 0.378600 |
| 1 3 | 7 1 | 85 | | 0.287248 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.027515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024462
*******************************************************************************
--------------------------
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 0.3518225352 9.5735781788
2 0.3531768540 9.6104310674
3 0.4245170476 11.5516964848
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.893758180158244
@@ 4 2 -106.892403861381069
@@ 4 3 -106.821063667791009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3155 %
Double Excitation Contribution : 4.6845 %
||T1||/||T2|| : 4.5108
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 | | 0.541009 |
| 2 3 | 2 1 | 65 | | 0.368119 |
| 3 2 | 1 1 | 33 | | 0.541010 |
| 3 2 | 2 1 | 34 | | 0.368120 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010323 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010251 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010251 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010322 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009615 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016942 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.010240 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.009341 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.009056 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011698 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018244 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020528 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021300 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.009638 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011116 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009021 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.009160 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012006 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011353 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015280 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.024877 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.030317 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029384 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037814 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.015007 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015204 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025020 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013769 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015813 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012921 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.008759 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025214 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011395 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.008982 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016983 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.009370 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010766 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010703 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.016033 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.017038 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018089 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.009400 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.016503 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014892 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.016494 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016186 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.013226 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020894 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.025002 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.023829 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030257 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.011488 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.011738 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019313 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.010522 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012540 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009797 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.010044 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.009332 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.010557 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011064 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.010405 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020251 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.009348 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013293 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016503 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014892 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015280 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.024877 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.030316 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029384 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037814 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.015007 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.015204 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025020 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013769 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015813 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012921 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.008759 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.010044 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.009332 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.010557 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011064 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.010405 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018244 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020527 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021300 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025214 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011395 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.008982 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016983 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.009370 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010766 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.016494 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016186 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016942 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.010240 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.009341 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.009056 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010703 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009400 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009615 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.009160 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012006 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011353 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.013226 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020894 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.025002 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023829 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030257 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.011488 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.011738 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019313 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.010522 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012540 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009797 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.016033 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.017037 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018089 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.020251 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.009348 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013293 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011698 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.009638 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011116 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.008657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5418 %
Double Excitation Contribution : 4.4582 %
||T1||/||T2|| : 4.6293
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 | | 0.543624 |
| 2 3 | 2 1 | 65 | | 0.366493 |
| 3 2 | 1 1 | 33 | | -0.543624 |
| 3 2 | 2 1 | 34 | | -0.366493 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010390 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010390 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010390 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010390 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009628 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.017025 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.010294 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.009390 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.009099 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.015488 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019133 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020183 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010422 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.009198 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012047 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011401 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.013100 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023448 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.029729 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028893 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037710 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.014903 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015254 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.025000 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.013764 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015806 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012941 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.008755 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024611 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.011089 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.008894 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016685 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.009214 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010584 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010355 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.015488 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.016686 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017670 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009146 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016602 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.014969 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.016583 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016265 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.013100 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020750 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.024942 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.023793 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030350 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.011533 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011832 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.019413 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.010588 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012635 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009868 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.010028 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.009295 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.010527 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011025 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.010358 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020085 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.009270 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013234 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008701 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016602 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014969 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.013100 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.023448 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.029729 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.028893 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037710 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.014903 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.015254 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025000 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013764 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015806 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012941 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.008755 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.010028 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.009295 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.010527 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011025 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.010358 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015488 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019133 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.020183 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.024611 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011089 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.008894 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016685 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.009214 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010584 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.016583 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016265 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.017025 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.010294 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.009390 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.009099 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010355 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009146 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009628 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.009198 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012047 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011401 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.013100 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020750 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.024942 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023793 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030350 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.011533 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.011832 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019413 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.010588 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012635 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009868 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015488 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016686 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017670 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.020085 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.009270 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013234 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.008701 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.010422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.008446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4320 %
Double Excitation Contribution : 4.5680 %
||T1||/||T2|| : 4.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.405595 |
| 2 3 | 2 1 | 65 | | 0.517146 |
| 2 3 | 4 1 | 67 | | -0.202229 |
| 3 2 | 1 1 | 33 | | -0.405566 |
| 3 2 | 2 1 | 34 | | 0.517107 |
| 3 2 | 4 1 | 36 | | -0.202214 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.009891 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.009809 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.009810 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.009892 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.013723 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.009175 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.008577 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.011523 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.010751 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011927 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025136 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028209 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029130 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.010203 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.012974 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013159 |
| 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | 0.009326 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.011265 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.009026 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.008785 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.011385 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.016500 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.022904 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.020446 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.028764 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.010172 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012625 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.018835 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.010357 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011897 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010317 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.035772 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015147 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.013874 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.024002 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013219 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015136 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.012115 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.009295 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021712 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.022904 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024174 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.011741 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.010495 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.013502 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.011898 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.013012 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012171 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.009749 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012798 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.018788 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.015629 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.022854 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.010208 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.014363 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.009313 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015206 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013901 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.015456 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015643 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015734 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | 0.010307 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.009291 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028467 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012067 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.010402 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018636 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.010152 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012025 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.009138 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.011851 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.013503 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.011899 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.011386 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.016501 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.022905 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.020447 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.028766 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.010173 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012626 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.018836 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.010357 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011898 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010318 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015207 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013902 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.015458 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015644 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015735 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | 0.010307 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025138 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.028211 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029132 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.035775 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015148 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013875 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.024004 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013220 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015137 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.012116 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013013 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.012172 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.013724 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.009175 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.008578 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.011524 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.009291 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009296 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.011266 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.011742 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.010495 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.009026 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.008786 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.009750 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012799 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.018790 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.015630 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.022856 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.010209 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.014364 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.009314 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.010751 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021713 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.022905 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024176 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028469 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012068 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.010403 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018637 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.010153 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012026 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.009139 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011928 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.011852 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.010203 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.012975 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013160 |
| 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | 0.009327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.008549
*******************************************************************************
--------------------------
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 0.3481678645 9.4741295292
2 0.3526801063 9.5969138761
3 0.4230779318 11.5125361522
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.897412850895066
@@ 4 2 -106.892900609033973
@@ 4 3 -106.822502783578045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5862 %
Double Excitation Contribution (+/-): 0.3207 % / 1.0930 %
||T1||/||T2|| : 8.3507
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 | | 0.533194 |
| 2 3 | 2 1 | 65 | | 0.382779 |
| 3 2 | 1 1 | 33 | | 0.533186 |
| 3 2 | 2 1 | 34 | | 0.382774 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005021 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005086 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005086 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005021 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007012 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008358 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | -0.005069 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007891 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.009903 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010383 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005869 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005915 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.005598 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006355 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.011397 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014504 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014127 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018498 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.007336 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.007493 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012296 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006780 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007798 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006366 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012880 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.005783 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008765 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.004866 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005620 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006409 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007909 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005105 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008595 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.004797 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.006967 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008154 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006256 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007355 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006933 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008148 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.006842 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007999 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005080 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.004838 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009254 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008819 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011798 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008456 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011319 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012112 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014739 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.005581 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.004795 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.005778 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007716 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009464 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.005167 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005160 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006170 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004818 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.005275 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.004903 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.005534 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.004932 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005797 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.005451 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008064 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010226 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005490 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006809 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.006967 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008155 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006256 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007356 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006355 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011397 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014504 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014127 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018499 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.007336 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.007494 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012297 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006780 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007798 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006366 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.005275 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.004903 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.005534 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.004932 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.005797 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.005451 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007891 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009903 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010384 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012880 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.005783 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008766 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.004866 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005620 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.006933 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.008148 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006842 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007999 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007012 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008358 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.005069 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.004839 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.008819 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.004797 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008456 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005105 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.004795 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007716 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005490 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005915 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005598 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005080 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009254 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011798 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011319 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014739 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.005581 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.005778 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009464 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.005168 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006171 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004818 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006408 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007910 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008595 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010226 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006809 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.005869 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012113 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008064 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.004756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5085 %
Double Excitation Contribution (+/-): 0.3349 % / 1.1566 %
||T1||/||T2|| : 8.1268
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 | | -0.550212 |
| 2 3 | 2 1 | 65 | | -0.373145 |
| 3 2 | 1 1 | 33 | | 0.550220 |
| 3 2 | 2 1 | 34 | | 0.373150 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005208 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005208 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005207 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005207 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.004891 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007233 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008616 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | -0.005211 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.005796 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009046 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010302 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010651 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005622 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006104 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.005768 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007693 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012551 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.015351 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014889 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019220 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.007635 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.007752 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012741 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007018 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008069 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006588 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012770 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.005764 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008628 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005514 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006478 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007822 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005281 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008560 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007170 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008403 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006449 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007579 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007132 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008395 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007041 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008235 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005328 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.005241 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009672 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009394 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.012266 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008990 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011732 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012804 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015210 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.005730 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.004983 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.005945 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008103 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009732 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.005305 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005437 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006324 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004954 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.005100 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.005365 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005623 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.005278 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008223 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009964 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005560 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006602 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007169 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008403 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.006449 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007579 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.007693 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012551 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015351 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.014888 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019220 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007635 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007752 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012740 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007018 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008069 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006588 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.005100 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.005365 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005623 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.005278 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009046 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.010302 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010650 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012770 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.005764 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008628 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005514 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007132 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008395 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007041 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008235 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007233 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008616 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.005211 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005241 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009394 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008990 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005282 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.004983 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008103 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005560 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.004891 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006103 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005768 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005328 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009672 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.012266 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011732 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015210 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.005730 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.005945 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009732 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.005305 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006324 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004954 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006478 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007821 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008560 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009964 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006602 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.005796 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.005622 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012804 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008223 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.004885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4892 %
Double Excitation Contribution (+/-): 0.3721 % / 1.1387 %
||T1||/||T2|| : 8.0741
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 | | -0.433754 |
| 2 3 | 2 1 | 65 | | 0.504901 |
| 2 3 | 4 1 | 67 | | -0.209307 |
| 3 2 | 1 1 | 33 | | -0.433607 |
| 3 2 | 2 1 | 34 | | 0.504653 |
| 3 2 | 4 1 | 36 | | -0.209215 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006229 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007298 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | 0.005615 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.005250 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007345 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010260 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.013755 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013283 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005263 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | 0.005441 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006631 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.005188 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010002 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.012230 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011492 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015438 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.005580 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006683 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010107 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005548 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006359 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005499 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017314 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007177 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.006824 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011627 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006431 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007392 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | -0.005904 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006470 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008132 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009361 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.011173 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006093 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010697 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005206 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.006199 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007164 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.005511 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.006330 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.005921 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.006922 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005572 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006499 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011375 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008299 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.008848 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010029 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.009259 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.009042 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010645 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.012305 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.005381 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.006391 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.007736 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.004991 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006380 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007459 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.005680 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006807 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006419 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007569 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006497 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007652 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006365 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007696 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | -0.005043 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011216 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013716 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.005641 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.005140 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.007253 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008991 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | -0.004922 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | 0.004930 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005857 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.006201 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007166 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.005512 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.006332 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.005190 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010006 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.012234 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011495 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015443 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.005582 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006686 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010110 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005550 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006361 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005502 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006383 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007462 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.005682 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.006811 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006421 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007572 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006500 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007655 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006368 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007700 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | -0.005046 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010265 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013761 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013290 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017323 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007182 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.006828 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011634 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006435 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007396 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | -0.005908 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.005922 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.006924 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005573 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006501 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006231 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007300 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | 0.005618 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011379 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006473 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008848 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009368 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009262 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006095 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005209 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006393 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.007257 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008301 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010032 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.009044 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012308 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.005383 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007738 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.004993 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.005253 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008135 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011178 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010702 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013724 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.005644 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.005142 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008996 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | -0.004925 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005860 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007347 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005265 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | 0.005444 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006634 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010648 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011222 |
| 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | -0.004933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.004917
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 : -107.2455807153488365
Iter. 1: Coupled cluster CC3 energy : -107.2555510634029474
Iter. 2: Coupled cluster CC3 energy : -107.2550373990690957
Iter. 3: Coupled cluster CC3 energy : -107.2551307697084866
Iter. 4: Coupled cluster CC3 energy : -107.2551887077737831
Iter. 5: Coupled cluster CC3 energy : -107.2551914733028298
Iter. 6: Coupled cluster CC3 energy : -107.2551865357145857
Iter. 7: Coupled cluster CC3 energy : -107.2551869363630317
Iter. 8: Coupled cluster CC3 energy : -107.2551873160443847
Iter. 9: Coupled cluster CC3 energy : -107.2551872176532015
Iter. 10: Coupled cluster CC3 energy : -107.2551872434793410
Iter. 11: Coupled cluster CC3 energy : -107.2551872490482339
CC3 energy converged to within 0.10D-07 is -107.255187249048
Final 2-norm of the CC vector function: 4.35984385D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9482878223
Total RSTAR energy: -107.2455807153
Total CC3 energy: -107.2551872490
+--------------------------------------------+
! 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= 0.364124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2809758166 7.6457408996
2 0.3513646192 9.5611176511
3 0.3615775373 9.8390252894
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.974211432434245
@@ 1 2 -106.903822629839524
@@ 1 3 -106.893609711741078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5248 %
Double Excitation Contribution : 8.4752 %
||T1||/||T2|| : 3.2862
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 | | 0.760591 |
| 1 1 | 3 2 | 59 | | -0.465308 |
| 1 1 | 6 2 | 62 | | 0.198899 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.059024 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.061696 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.059024 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.061696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9215
Printed all single excitations greater than 0.191337
Printed all double excitations greater than 0.058224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6152 %
Double Excitation Contribution : 7.3848 %
||T1||/||T2|| : 3.5414
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 | | 0.532780 |
| 2 2 | 2 1 | 114 | | 0.363523 |
| 3 3 | 1 1 | 144 | | -0.532780 |
| 3 3 | 2 1 | 145 | | -0.363523 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011461 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013451 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.011563 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.012464 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.027486 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.016345 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.021875 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.013351 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.022771 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.014268 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020266 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013672 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.020211 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012236 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011614 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011461 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013451 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.011563 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.012464 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.027486 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.016345 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.021875 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.013351 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.022771 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.014268 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020266 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013672 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.020211 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012236 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011614 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.022577 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.051746 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.049282 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.045919 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.048733 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.019756 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.017417 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.028479 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014908 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016502 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012535 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024835 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.037210 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.037130 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.032691 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.015830 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019439 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011222 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.011471 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018647 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014914 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011236 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019908 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.033715 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.031404 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.039434 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.014731 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.014099 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.022354 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.011571 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013266 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019908 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.016687 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.017320 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.024840 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015038 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.033715 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.016687 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.031404 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.017320 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.039434 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.024840 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.014731 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.014099 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.022354 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015038 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.011571 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013266 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.022577 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.051746 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.049282 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.045919 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.048733 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.019756 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.017417 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.028479 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.014908 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016502 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012535 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024835 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.037210 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.037130 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.032691 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.015830 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019439 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011222 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.011471 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018647 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014914 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011236 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010881 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010965 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010965 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192474
Printed all double excitations greater than 0.010870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9612 %
Double Excitation Contribution : 8.0388 %
||T1||/||T2|| : 3.3823
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 | | -0.676751 |
| 1 1 | 4 2 | 60 | | -0.287534 |
| 1 1 | 7 2 | 63 | | -0.242191 |
| 2 2 | 1 1 | 113 | | 0.300993 |
| 3 3 | 1 1 | 144 | | 0.300993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 30 2 2 1 | 86 2 | 3657 | -0.012201 |
| 1 1 1 1 | 2 7 2 1 | 58 7 | 1660 | 0.015299 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | 1661 | 0.015668 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | 1666 | 0.016269 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | 1667 | 0.017628 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | 1677 | -0.018888 |
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | 0.013278 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | -0.022614 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.048225 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.011983 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | -0.035882 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.039836 |
| 1 1 1 1 | 15 2 2 2 | 71 58 | 2543 | 0.014794 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.033851 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | -0.035247 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | 3061 | -0.019142 |
| 1 1 1 1 | 23 2 2 2 | 79 58 | 3139 | 0.011808 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | 3544 | 0.016019 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | 3713 | 0.013920 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.016368 |
| 1 1 1 1 | 10 4 2 2 | 66 60 | 2205 | -0.013935 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | 2406 | 0.015961 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | 2616 | 0.014163 |
| 1 1 1 1 | 18 4 2 2 | 74 60 | 2761 | -0.013845 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.014670 |
| 1 1 1 1 | 7 7 2 2 | 63 63 | 2016 | 0.015231 |
| 1 1 1 1 | 10 7 2 2 | 66 63 | 2208 | -0.014791 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.015529 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | 2619 | 0.011562 |
| 1 1 1 1 | 18 7 2 2 | 74 63 | 2764 | -0.013892 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | -0.012325 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.012533 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.013288 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.012486 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | 6386 | 0.022707 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.041078 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.051563 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.044749 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.055180 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | 7198 | 0.017619 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | 7318 | 0.019040 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | 7439 | 0.029568 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | 7808 | -0.015111 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | 8059 | -0.019933 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.011373 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.013461 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | 6501 | 0.019766 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | 6615 | 0.021058 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | 6730 | -0.020145 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | 7081 | 0.022576 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | 7441 | 0.012440 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | 6618 | 0.013676 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | 7084 | 0.018034 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.011934 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.012233 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.011459 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | -0.012325 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.012533 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.013288 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.012486 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | 10354 | 0.022707 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.041078 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.051563 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.044749 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.055180 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | 11383 | 0.017619 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | 11534 | 0.019040 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | 11686 | 0.029568 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | 12148 | -0.015111 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | 12461 | -0.019933 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.011373 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.013461 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | 10500 | 0.019766 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | 10645 | 0.021058 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | 10791 | -0.020145 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | 11235 | 0.022576 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | 11688 | 0.012440 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | 10648 | 0.013676 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | 11238 | 0.018034 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.011934 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.012233 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.011459 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.012904 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.028223 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.026996 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.025036 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.027158 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.015913 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.011983 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.016805 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.016740 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.014804 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.023775 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.025557 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.023874 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.021722 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.022680 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.012494 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.025557 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021497 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.014509 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.014486 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.012010 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.023874 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.014509 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.021722 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.014486 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.022680 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.012010 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.012494 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.012904 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.028223 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.026996 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.025036 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.027158 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.015913 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.011983 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.016805 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.016740 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.014804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.191793
Printed all double excitations greater than 0.011341
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= 0.361578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280982 7.645909
2 0.351365 9.561134
3 0.361582 9.839152
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 -106.893605043552938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5330 %
Double Excitation Contribution : 8.4670 %
||T1||/||T2|| : 3.2879
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 | | 0.760630 |
| 1 1 | 3 2 | 59 | | -0.465320 |
| 1 1 | 6 2 | 62 | | 0.198897 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.058980 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.061670 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.058980 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.061670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9215
Printed all single excitations greater than 0.191346
Printed all double excitations greater than 0.058196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6202 %
Double Excitation Contribution : 7.3798 %
||T1||/||T2|| : 3.5427
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 | | 0.532811 |
| 2 2 | 2 1 | 114 | | 0.363513 |
| 3 3 | 1 1 | 144 | | -0.532811 |
| 3 3 | 2 1 | 145 | | -0.363513 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011458 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013448 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.011561 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.012456 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.027468 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.016335 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.021866 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.013346 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.022762 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.014262 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020260 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013668 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.020208 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012234 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011611 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011458 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013448 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.011561 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.012456 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.027468 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.016335 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.021866 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.013346 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.022762 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.014262 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020260 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013668 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.020208 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012234 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011611 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.022561 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.051714 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.049258 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.045900 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.048719 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.019751 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.017414 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.028476 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014907 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016501 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012535 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024821 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.037197 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.037116 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.032683 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.015826 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019436 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011221 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.011470 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018646 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014914 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011236 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019894 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.033694 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.031387 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.039421 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.014726 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.014096 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.022350 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.011569 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013265 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019894 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.016676 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.017311 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.024833 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015036 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.033694 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.016676 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.031387 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.017311 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.039421 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.024833 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.014726 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.014096 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.022350 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015036 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.011569 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013265 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.022561 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.051714 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.049258 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.045900 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.048719 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.019751 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.017414 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.028476 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.014907 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016501 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012535 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024821 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.037197 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.037116 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.032683 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.015826 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019436 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011221 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.011470 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018646 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014914 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011236 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010881 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010965 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010965 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192479
Printed all double excitations greater than 0.010866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9682 %
Double Excitation Contribution : 8.0318 %
||T1||/||T2|| : 3.3839
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 | | -0.676778 |
| 1 1 | 4 2 | 60 | | -0.287551 |
| 1 1 | 7 2 | 63 | | -0.242180 |
| 2 2 | 1 1 | 113 | | 0.301003 |
| 3 3 | 1 1 | 144 | | 0.301003 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 30 2 2 1 | 86 2 | 3657 | -0.012200 |
| 1 1 1 1 | 2 7 2 1 | 58 7 | 1660 | 0.015294 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | 1661 | 0.015663 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | 1666 | 0.016265 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | 1667 | 0.017624 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | 1677 | -0.018887 |
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | 0.013266 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | -0.022596 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.048191 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.011975 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | -0.035863 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.039821 |
| 1 1 1 1 | 15 2 2 2 | 71 58 | 2543 | 0.014791 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.033841 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | -0.035240 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | 3061 | -0.019138 |
| 1 1 1 1 | 23 2 2 2 | 79 58 | 3139 | 0.011805 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | 3544 | 0.016019 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | 3713 | 0.013920 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.016359 |
| 1 1 1 1 | 10 4 2 2 | 66 60 | 2205 | -0.013929 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | 2406 | 0.015956 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | 2616 | 0.014159 |
| 1 1 1 1 | 18 4 2 2 | 74 60 | 2761 | -0.013842 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.014665 |
| 1 1 1 1 | 7 7 2 2 | 63 63 | 2016 | 0.015224 |
| 1 1 1 1 | 10 7 2 2 | 66 63 | 2208 | -0.014784 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.015525 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | 2619 | 0.011559 |
| 1 1 1 1 | 18 7 2 2 | 74 63 | 2764 | -0.013889 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | -0.012314 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.012523 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.013278 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.012478 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | 6386 | 0.022686 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.041044 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.051526 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.044721 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.055157 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | 7198 | 0.017612 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | 7318 | 0.019035 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | 7439 | 0.029562 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | 7808 | -0.015109 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | 8059 | -0.019931 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.011368 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.013450 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | 6501 | 0.019751 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | 6615 | 0.021045 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | 6730 | -0.020134 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | 7081 | 0.022567 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | 7441 | 0.012438 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | 6618 | 0.013669 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | 7084 | 0.018028 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.011928 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.012227 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.011457 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | -0.012314 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.012523 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.013278 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.012478 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | 10354 | 0.022686 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.041044 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.051526 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.044721 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.055157 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | 11383 | 0.017612 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | 11534 | 0.019035 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | 11686 | 0.029562 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | 12148 | -0.015109 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | 12461 | -0.019931 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.011368 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.013450 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | 10500 | 0.019751 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | 10645 | 0.021045 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | 10791 | -0.020134 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | 11235 | 0.022567 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | 11688 | 0.012438 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | 10648 | 0.013669 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | 11238 | 0.018028 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.011928 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.012227 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.011457 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.012894 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.028204 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.026982 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.025026 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.027151 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.015911 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.011976 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.016797 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.016734 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.014799 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.023755 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.025537 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.023859 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.021710 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.022673 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.012493 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.025537 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021482 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.014500 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.014479 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.012006 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.023859 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.014500 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.021710 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.014479 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.022673 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.012006 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.012493 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.012894 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.028204 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.026982 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.025026 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.027151 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.015911 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.011976 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.016797 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.016734 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.014799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.191800
Printed all double excitations greater than 0.011336
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= 0.351365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280997 7.646306
2 0.351364 9.561088
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.903823735255074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5658 %
Double Excitation Contribution : 8.4342 %
||T1||/||T2|| : 3.2949
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 | | 0.760775 |
| 1 1 | 3 2 | 59 | | -0.465397 |
| 1 1 | 6 2 | 62 | | 0.198926 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.058776 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.061566 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.058776 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.061566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.191380
Printed all double excitations greater than 0.058083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6396 %
Double Excitation Contribution : 7.3604 %
||T1||/||T2|| : 3.5477
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 | | 0.532894 |
| 2 2 | 2 1 | 114 | | 0.363520 |
| 3 3 | 1 1 | 144 | | -0.532894 |
| 3 3 | 2 1 | 145 | | -0.363520 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011451 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013446 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.011566 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.012417 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.027387 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.016288 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.021823 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.013320 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.022728 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.014241 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020243 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013656 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.020197 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012226 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011609 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011451 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013446 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.011566 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.012417 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.027387 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.016288 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.021823 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.013320 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.022728 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.014241 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020243 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013656 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.020197 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012226 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011609 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.022498 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.051588 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.049161 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.045819 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.048672 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.019731 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.017408 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.028468 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014907 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016504 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012543 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024770 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.037131 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.037061 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.032652 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.015810 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019428 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011221 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.011459 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018625 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014909 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011230 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019831 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.033601 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.031313 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.039366 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.014706 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.014088 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.022340 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.011568 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013267 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019831 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.016631 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.017274 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.024797 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015026 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.033601 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.016631 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.031313 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.017274 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.039366 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.024797 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.014706 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.014088 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.022340 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015026 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.011568 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013267 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.022498 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.051588 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.049161 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.045819 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.048672 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.019731 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.017408 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.028468 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.014907 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016504 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012543 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024770 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.037131 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.037061 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.032652 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.015810 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019428 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011221 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.011459 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018625 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014909 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011230 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010881 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010965 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010965 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192499
Printed all double excitations greater than 0.010852
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281126 7.649831
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281126 7.649841
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.974060761720111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7765 %
Double Excitation Contribution : 8.2235 %
||T1||/||T2|| : 3.3407
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 | | 0.761548 |
| 1 1 | 3 2 | 59 | | -0.465855 |
| 1 1 | 6 2 | 62 | | 0.199116 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.057484 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.060865 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.057484 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.060865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.191600
Printed all double excitations greater than 0.057353
--------------------------
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= 0.348168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2796546140 7.6097891464
2 0.3428138063 9.3284381956
3 0.3484362711 9.4814332466
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.975532635093884
@@ 1 2 -106.912373442752866
@@ 1 3 -106.906750977912893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6349 %
Double Excitation Contribution (+/-): 1.1700 % / 2.1951 %
||T1||/||T2|| : 5.3588
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 | | 0.774242 |
| 1 1 | 2 2 | 58 | | 0.201411 |
| 1 1 | 3 2 | 59 | | -0.477475 |
| 1 1 | 6 2 | 62 | | 0.205793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007836 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007998 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009070 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008646 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010383 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010578 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011255 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023342 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009182 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.019078 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021720 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019844 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.018483 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.012837 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007359 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007518 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010234 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.013785 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.011125 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.013015 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012277 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010806 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008512 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015019 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.016698 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.024311 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027226 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.026927 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.029941 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026180 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029495 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.026876 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.031342 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.011862 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.013285 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.007382 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.008223 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014871 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017434 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007642 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009004 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009053 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011953 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.007589 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.008108 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008699 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010065 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014406 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.016733 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015582 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017721 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016182 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018620 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015815 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018763 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008094 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.009018 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009175 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010812 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007481 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008507 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007557 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015019 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.016698 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.024311 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027226 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.026927 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.029941 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026180 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029495 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.026876 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.031342 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.011862 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.013285 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.007382 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.008223 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014871 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017434 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007642 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009004 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009053 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011953 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.007589 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.008108 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008699 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010065 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014406 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.016733 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015582 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017721 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016182 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018620 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015815 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018763 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008094 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.009018 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009175 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010812 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007481 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008507 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.007338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7267 %
Double Excitation Contribution (+/-): 0.9606 % / 1.3127 %
||T1||/||T2|| : 6.5567
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 | | 0.508538 |
| 2 2 | 2 1 | 114 | | 0.386856 |
| 3 3 | 1 1 | 144 | | 0.508538 |
| 3 3 | 2 1 | 145 | | 0.386856 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006277 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.012219 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012309 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.008571 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007601 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.009526 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.010190 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | 0.006380 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | -0.006832 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.009666 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010611 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.006887 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.007277 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008650 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009536 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006566 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007086 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008405 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009532 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.006416 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006277 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012219 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012309 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.008571 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007601 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.009526 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010190 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | 0.006380 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006832 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.009666 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.010611 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006887 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007277 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008650 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009536 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006566 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007086 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008405 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.009532 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006416 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009714 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.017152 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016558 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.021819 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.008508 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.008285 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013278 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007048 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007890 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009157 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009857 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015135 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.006502 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009823 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.006101 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006279 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.018338 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021090 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008700 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.019414 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.015183 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017500 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014292 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017265 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018268 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006637 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.006844 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.006605 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009078 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010471 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006248 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021090 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008700 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021435 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.015813 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008011 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015762 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008489 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012671 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012495 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006234 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006891 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007703 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019414 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015183 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.015813 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008011 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010522 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008148 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006570 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017500 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014292 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015762 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008489 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008148 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009690 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017265 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018268 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.012671 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012495 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006570 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006637 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.006844 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006234 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006605 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009078 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010471 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006891 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007703 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006248 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009714 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.017152 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016558 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.021819 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008508 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008285 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013278 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007048 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007890 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009157 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009857 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015135 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006502 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009823 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.006101 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9125
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.006031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5511 %
Double Excitation Contribution (+/-): 0.5944 % / 1.8545 %
||T1||/||T2|| : 6.3115
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 | | -0.532215 |
| 2 2 | 2 1 | 114 | | -0.379768 |
| 3 3 | 1 1 | 144 | | 0.532215 |
| 3 3 | 2 1 | 145 | | 0.379768 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006700 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.012354 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.013611 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.007623 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008438 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.009775 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.010865 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.006954 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.010066 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.011320 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.006557 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.007415 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008937 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010099 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006268 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007131 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.008693 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010068 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006392 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006700 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012354 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.013611 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007623 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.008438 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.009775 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010865 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006954 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010066 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011320 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006557 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007415 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008937 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010099 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006268 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007131 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008693 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010068 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006392 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010684 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018541 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017767 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023175 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009016 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.008743 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.014013 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007426 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008300 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006293 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009534 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010101 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015288 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006554 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009811 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.020546 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008914 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023453 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.015175 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.021875 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013957 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.020010 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017323 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020413 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.006266 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.008016 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006959 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009406 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011251 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006552 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008914 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023453 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022996 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.007662 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.016915 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008006 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.016936 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011260 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014118 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006911 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006624 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007999 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015175 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.021875 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.007662 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.016915 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010691 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008441 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006722 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013957 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.020010 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008006 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.016936 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008441 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.009974 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017323 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020413 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011260 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014118 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006722 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006266 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008016 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.006911 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006959 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009406 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011251 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006624 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007999 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006552 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010684 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.018541 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017767 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023175 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.009016 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008743 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.014013 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007426 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008300 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006293 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009534 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.010101 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015288 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006554 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.006260
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= 0.348436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279658 7.609878
2 0.342816 9.328497
3 0.348438 9.481493
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.906748765958767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6349 %
Double Excitation Contribution (+/-): 1.1700 % / 2.1951 %
||T1||/||T2|| : 5.3588
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 | | 0.774242 |
| 1 1 | 2 2 | 58 | | 0.201411 |
| 1 1 | 3 2 | 59 | | -0.477475 |
| 1 1 | 6 2 | 62 | | 0.205793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007836 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007998 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009070 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008646 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010383 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010578 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011255 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023342 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009182 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.019078 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021720 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019844 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.018483 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.012837 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007359 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007518 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010234 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.013785 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.011125 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.013015 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012277 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010806 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008512 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015019 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.016698 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.024311 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027226 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.026927 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.029941 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026180 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029495 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.026876 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.031342 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.011862 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.013285 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.007382 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.008223 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014871 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017434 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007642 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009004 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009053 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011953 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.007589 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.008108 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008699 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010065 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014406 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.016733 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015582 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017721 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016182 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018620 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015815 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018763 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008094 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.009018 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009175 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010812 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007481 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008507 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007557 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015019 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.016698 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.024311 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027226 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.026927 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.029941 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026180 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029495 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.026876 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.031342 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.011862 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.013285 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.007382 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.008223 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014871 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017434 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007642 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009004 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009053 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011953 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.007589 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.008108 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008699 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010065 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014406 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.016733 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015582 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017721 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016182 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018620 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015815 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018763 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008094 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.009018 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009175 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010812 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007481 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008507 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.007338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7267 %
Double Excitation Contribution (+/-): 0.9606 % / 1.3127 %
||T1||/||T2|| : 6.5567
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 | | 0.508538 |
| 2 2 | 2 1 | 114 | | 0.386856 |
| 3 3 | 1 1 | 144 | | 0.508538 |
| 3 3 | 2 1 | 145 | | 0.386856 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006277 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.012219 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012309 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.008571 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007601 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.009526 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.010190 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | 0.006380 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | -0.006832 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.009666 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010611 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.006887 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.007277 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008650 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009536 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006566 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007086 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008405 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009532 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.006416 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006277 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012219 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012309 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.008571 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007601 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.009526 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010190 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | 0.006380 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006832 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.009666 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.010611 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006887 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007277 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008650 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009536 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006566 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007086 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008405 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.009532 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006416 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009714 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.017152 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016558 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.021819 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.008508 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.008285 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013278 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007048 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007890 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009157 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009857 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015135 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.006502 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009823 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.006101 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006279 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.018338 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021090 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008700 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.019414 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.015183 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017500 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014292 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017265 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018268 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006637 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.006844 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.006605 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009078 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010471 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006248 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021090 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008700 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021435 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.015813 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008011 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015762 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008489 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012671 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012495 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006234 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006891 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007703 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019414 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015183 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.015813 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008011 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010522 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008148 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006570 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017500 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014292 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015762 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008489 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008148 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009690 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017265 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018268 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.012671 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012495 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006570 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006637 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.006844 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006234 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006605 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009078 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010471 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006891 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007703 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006248 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009714 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.017152 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016558 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.021819 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008508 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008285 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013278 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007048 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007890 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009157 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009857 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015135 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006502 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009823 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.006101 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9125
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.006031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5511 %
Double Excitation Contribution (+/-): 0.5944 % / 1.8545 %
||T1||/||T2|| : 6.3115
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 | | -0.532215 |
| 2 2 | 2 1 | 114 | | -0.379768 |
| 3 3 | 1 1 | 144 | | 0.532215 |
| 3 3 | 2 1 | 145 | | 0.379768 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006700 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.012354 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.013611 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.007623 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008438 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.009775 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.010865 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.006954 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.010066 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.011320 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.006557 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.007415 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008937 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010099 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006268 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007131 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.008693 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010068 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006392 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006700 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012354 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.013611 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007623 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.008438 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.009775 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010865 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006954 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010066 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011320 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006557 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007415 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008937 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010099 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006268 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007131 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008693 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010068 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006392 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010684 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018541 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017767 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023175 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009016 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.008743 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.014013 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007426 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008300 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006293 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009534 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010101 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015288 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006554 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009811 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.020546 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008914 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023453 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.015175 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.021875 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013957 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.020010 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017323 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020413 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.006266 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.008016 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006959 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009406 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011251 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006552 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008914 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023453 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022996 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.007662 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.016915 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008006 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.016936 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011260 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014118 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006911 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006624 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007999 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015175 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.021875 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.007662 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.016915 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010691 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008441 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006722 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013957 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.020010 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008006 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.016936 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008441 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.009974 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017323 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020413 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011260 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014118 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006722 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006266 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008016 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.006911 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006959 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009406 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011251 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006624 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007999 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006552 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010684 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.018541 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017767 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023175 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.009016 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008743 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.014013 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007426 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008300 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006293 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009534 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.010101 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015288 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006554 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.006260
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= 0.342816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279670 7.610218
2 0.342809 9.328302
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.912378431217633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6427 %
Double Excitation Contribution (+/-): 1.1669 % / 2.1903 %
||T1||/||T2|| : 5.3653
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 | | 0.774286 |
| 1 1 | 2 2 | 58 | | 0.201392 |
| 1 1 | 3 2 | 59 | | -0.477493 |
| 1 1 | 6 2 | 62 | | 0.205799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007831 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007991 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009064 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008641 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010378 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010575 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011237 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023299 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009166 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.019057 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021697 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019831 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.018475 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.012830 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007356 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007515 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010233 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.013765 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.011114 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.013001 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012269 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010803 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008508 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014983 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.016660 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.024260 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027172 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.026878 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.029890 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026138 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029451 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.026848 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.031312 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.011851 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.013274 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.007377 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.008217 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014864 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017426 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007640 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009002 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009052 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011952 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.007576 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.008099 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008680 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010045 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014379 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.016703 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015558 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017695 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016158 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018595 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015800 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018747 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008086 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.009011 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009171 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010807 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007480 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008497 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007552 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014983 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.016660 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.024260 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027172 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.026878 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.029890 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026138 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029451 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.026848 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.031312 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.011851 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.013274 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.007377 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.008217 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014864 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017426 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007640 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009002 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009052 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011952 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.007576 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.008099 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008680 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010045 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014379 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.016703 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015558 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017695 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016158 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018595 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015800 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018747 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008086 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.009011 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009171 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010807 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007480 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008497 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.007329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7302 %
Double Excitation Contribution (+/-): 0.9587 % / 1.3110 %
||T1||/||T2|| : 6.5618
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 | | 0.508565 |
| 2 2 | 2 1 | 114 | | 0.386856 |
| 3 3 | 1 1 | 144 | | 0.508565 |
| 3 3 | 2 1 | 145 | | 0.386856 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006275 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.012201 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012290 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.008560 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007591 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.009517 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.010179 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | 0.006375 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | -0.006826 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.009656 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010602 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.006879 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.007272 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008645 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009530 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006562 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007083 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008403 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009529 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.006413 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006275 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012201 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012290 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.008560 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007591 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.009517 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010179 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | 0.006375 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006826 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.009656 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.010602 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006879 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007272 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008645 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009530 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006562 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007083 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008403 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.009529 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006413 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009698 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.017131 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016543 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.021804 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.008504 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.008281 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013276 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007049 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007891 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009144 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009845 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015125 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.006499 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009820 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.006101 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006277 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.018305 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021057 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008687 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.019388 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.015162 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017480 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014276 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017250 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018255 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006632 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.006841 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.006602 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009074 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010469 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006249 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021057 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008687 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021405 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.015796 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008000 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015745 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008480 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012661 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012486 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006229 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006887 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007700 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019388 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015162 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.015796 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008000 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010515 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008142 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006567 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017480 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014276 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015745 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008480 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008142 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009682 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017250 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018255 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.012661 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012486 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006567 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006632 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.006841 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006229 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006602 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009074 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010469 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006887 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007700 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006249 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009698 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.017131 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016543 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.021804 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008504 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008281 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013276 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007049 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007891 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009144 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009845 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015125 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006499 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009820 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.006101 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9125
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.006026
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279767 7.612848
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.975420226654634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7338 %
Double Excitation Contribution (+/-): 1.1275 % / 2.1387 %
||T1||/||T2|| : 5.4421
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 | | 0.774535 |
| 1 1 | 2 2 | 58 | | 0.201598 |
| 1 1 | 3 2 | 59 | | -0.477688 |
| 1 1 | 6 2 | 62 | | 0.205879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007807 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007939 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009017 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008615 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010354 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010587 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011020 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.022879 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009037 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.018828 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021490 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019721 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.018410 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.012800 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007340 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007508 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010260 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.013521 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.010987 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.012883 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012205 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010768 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008487 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014502 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.016210 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.023584 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.026539 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.026253 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.029291 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025601 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028944 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.026511 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.030980 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.011696 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.013128 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.007350 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.008196 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014786 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017353 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007623 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008987 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009049 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011946 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.007447 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.008029 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008404 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009786 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.013991 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.016341 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015202 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017353 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.015846 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018304 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015608 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018558 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.007992 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.008923 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009124 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010763 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007475 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008388 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007482 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014502 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.016210 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.023584 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.026539 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.026253 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.029291 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025601 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028944 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.026511 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.030980 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.011696 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.013128 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.007350 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.008196 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014786 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017353 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007623 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008987 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009049 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011946 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.007447 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.008029 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008404 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009786 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.013991 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.016341 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015202 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017353 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.015846 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018304 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015608 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018558 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.007992 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.008923 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009124 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010763 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007475 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008388 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.007229
*******************************************************************************
--------------------------
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= 0.366818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852374516 7.7617058879
2 0.3492516514 9.5036208712
3 0.3660725651 9.9613412177
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.969949797398499
@@ 2 2 -106.905935597685669
@@ 2 3 -106.889114683946460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9036 %
Double Excitation Contribution : 8.0964 %
||T1||/||T2|| : 3.3691
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 | | 0.765582 |
| 1 2 | 2 1 | 64 | | 0.194987 |
| 1 2 | 3 1 | 65 | | -0.460261 |
| 1 2 | 6 1 | 68 | | 0.193762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.063799 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063539 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.069125 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.057806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.191733
Printed all double excitations greater than 0.056908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9954 %
Double Excitation Contribution : 8.0046 %
||T1||/||T2|| : 3.3901
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 | | 0.749421 |
| 2 1 | 2 2 | 33 | | 0.513333 |
| 2 1 | 3 2 | 34 | | 0.218030 |
| 2 1 | 4 2 | 35 | | -0.196377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.058505 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061251 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.057535 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.060420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191828
Printed all double excitations greater than 0.056585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3534 %
Double Excitation Contribution : 7.6466 %
||T1||/||T2|| : 3.4753
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 | | 0.798127 |
| 1 2 | 4 1 | 66 | | 0.355742 |
| 1 2 | 7 1 | 69 | | 0.257447 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.067306 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.058642 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.072524 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.058511 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.060682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.192201
Printed all double excitations greater than 0.055305
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= 0.366073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285236 7.761673
2 0.349250 9.503577
3 0.366071 9.961298
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.889116255185371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9036 %
Double Excitation Contribution : 8.0964 %
||T1||/||T2|| : 3.3691
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 | | 0.765582 |
| 1 2 | 2 1 | 64 | | 0.194987 |
| 1 2 | 3 1 | 65 | | -0.460261 |
| 1 2 | 6 1 | 68 | | 0.193761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.063799 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063539 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.069125 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.057806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.191733
Printed all double excitations greater than 0.056908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9954 %
Double Excitation Contribution : 8.0046 %
||T1||/||T2|| : 3.3901
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 | | 0.749421 |
| 2 1 | 2 2 | 33 | | 0.513333 |
| 2 1 | 3 2 | 34 | | 0.218030 |
| 2 1 | 4 2 | 35 | | -0.196377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.058505 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061251 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.057535 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.060420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191828
Printed all double excitations greater than 0.056585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3534 %
Double Excitation Contribution : 7.6466 %
||T1||/||T2|| : 3.4753
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 | | 0.798127 |
| 1 2 | 4 1 | 66 | | 0.355742 |
| 1 2 | 7 1 | 69 | | 0.257447 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.067306 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.058642 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.072524 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.058511 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.060682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.192201
Printed all double excitations greater than 0.055305
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= 0.349250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285246 7.761948
2 0.349269 9.504106
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.905917764044119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9479 %
Double Excitation Contribution : 8.0521 %
||T1||/||T2|| : 3.3792
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 | | 0.765784 |
| 1 2 | 2 1 | 64 | | 0.195037 |
| 1 2 | 3 1 | 65 | | -0.460373 |
| 1 2 | 6 1 | 68 | | 0.193783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.063541 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063330 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.068986 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.057655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.191779
Printed all double excitations greater than 0.056753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0419 %
Double Excitation Contribution : 7.9581 %
||T1||/||T2|| : 3.4009
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 | | 0.749670 |
| 2 1 | 2 2 | 33 | | 0.513423 |
| 2 1 | 3 2 | 34 | | 0.218073 |
| 2 1 | 4 2 | 35 | | -0.196345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.058207 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061091 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.057232 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.060259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056420
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285275 7.762738
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.969911880277493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0998 %
Double Excitation Contribution : 7.9002 %
||T1||/||T2|| : 3.4144
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 | | 0.766471 |
| 1 2 | 2 1 | 64 | | 0.195202 |
| 1 2 | 3 1 | 65 | | -0.460710 |
| 1 2 | 6 1 | 68 | | 0.193878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.062676 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.062616 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.068516 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.057127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056215
*******************************************************************************
--------------------------
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= 0.363800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2831098576 7.7038111093
2 0.3474892888 9.4556645459
3 0.3634928922 9.8911447461
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.972077391430403
@@ 2 2 -106.907697960264301
@@ 2 3 -106.891694356890838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1894 %
Double Excitation Contribution (+/-): 0.7917 % / 2.0189 %
||T1||/||T2|| : 5.8805
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 | | 0.774897 |
| 1 2 | 2 1 | 64 | | 0.213787 |
| 1 2 | 3 1 | 65 | | -0.471320 |
| 1 2 | 6 1 | 68 | | 0.199957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.034388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0236 %
Double Excitation Contribution (+/-): 0.9571 % / 2.0192 %
||T1||/||T2|| : 5.7095
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 | | 0.756043 |
| 2 1 | 2 2 | 33 | | 0.533899 |
| 2 1 | 3 2 | 34 | | 0.233076 |
| 2 1 | 4 2 | 35 | | -0.214178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007970 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008691 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008667 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007519 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009845 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010342 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014849 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013781 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024609 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.023294 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028781 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021357 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026614 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026381 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030578 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.009589 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011253 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.008306 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.008987 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014301 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016609 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007346 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008544 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008798 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011424 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014737 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015658 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023393 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025127 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026586 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028957 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024288 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026724 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026493 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030439 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009981 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011260 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008335 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.009025 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014181 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016537 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007228 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008501 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008574 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011332 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.007014 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014895 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012259 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014143 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013157 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012140 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008682 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007005 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008825 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016235 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.011843 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018383 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.012057 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018878 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017154 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020281 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.007274 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008968 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.010032 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011578 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007052 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007320 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.006990 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011016 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.023204 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.008199 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.018954 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.021303 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.018903 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.018642 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.011487 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009379 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006909 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007087 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008122 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.009662 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.010415 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015871 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017192 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.017062 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.018876 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017307 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.019020 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.017402 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.020229 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.008069 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.008875 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009849 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011479 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.008012 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008242 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.007139 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007443 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.006952 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.006901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2996 %
Double Excitation Contribution (+/-): 0.7607 % / 1.9396 %
||T1||/||T2|| : 6.0027
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 | | -0.228389 |
| 1 2 | 2 1 | 64 | | 0.792052 |
| 1 2 | 4 1 | 66 | | 0.378693 |
| 1 2 | 7 1 | 69 | | 0.283656 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032866
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= 0.363493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283107 7.703729
2 0.347486 9.455576
3 0.363490 9.891067
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.891697209822212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1894 %
Double Excitation Contribution (+/-): 0.7917 % / 2.0189 %
||T1||/||T2|| : 5.8805
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 | | 0.774897 |
| 1 2 | 2 1 | 64 | | 0.213786 |
| 1 2 | 3 1 | 65 | | -0.471320 |
| 1 2 | 6 1 | 68 | | 0.199957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.034388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0236 %
Double Excitation Contribution (+/-): 0.9571 % / 2.0192 %
||T1||/||T2|| : 5.7095
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 | | 0.756043 |
| 2 1 | 2 2 | 33 | | 0.533899 |
| 2 1 | 3 2 | 34 | | 0.233076 |
| 2 1 | 4 2 | 35 | | -0.214178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007970 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008691 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008667 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007519 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009845 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010342 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014849 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013781 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024609 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.023294 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028781 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021357 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026614 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026381 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030578 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.009589 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011253 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.008306 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.008987 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014301 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016609 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007346 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008544 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008798 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011424 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014737 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015658 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023393 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025127 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026586 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028957 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024288 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026724 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026493 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030439 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009981 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011260 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008335 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.009025 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014181 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016537 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007228 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008501 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008574 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011332 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.007014 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014895 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012259 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014143 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013157 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012140 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008682 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007005 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008825 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016235 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.011843 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018383 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.012057 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018878 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017154 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020281 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.007274 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008968 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.010032 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011578 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007052 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007320 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.006990 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011016 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.023204 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.008199 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.018954 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.021303 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.018903 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.018642 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.011487 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009379 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006909 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007087 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008122 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.009662 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.010415 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015871 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017192 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.017062 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.018876 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017307 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.019020 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.017402 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.020229 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.008069 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.008875 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009849 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011479 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.008012 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008242 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.007139 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007443 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.006952 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.006901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2996 %
Double Excitation Contribution (+/-): 0.7607 % / 1.9396 %
||T1||/||T2|| : 6.0027
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 | | -0.228387 |
| 1 2 | 2 1 | 64 | | 0.792053 |
| 1 2 | 4 1 | 66 | | 0.378693 |
| 1 2 | 7 1 | 69 | | 0.283656 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032866
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= 0.347486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283108 7.703774
2 0.347501 9.455978
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.907686433278727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2060 %
Double Excitation Contribution (+/-): 0.7860 % / 2.0080 %
||T1||/||T2|| : 5.8983
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 | | 0.774972 |
| 1 2 | 2 1 | 64 | | 0.213811 |
| 1 2 | 3 1 | 65 | | -0.471358 |
| 1 2 | 6 1 | 68 | | 0.199958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.034321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0421 %
Double Excitation Contribution (+/-): 0.9502 % / 2.0077 %
||T1||/||T2|| : 5.7278
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 | | 0.756151 |
| 2 1 | 2 2 | 33 | | 0.533937 |
| 2 1 | 3 2 | 34 | | 0.233098 |
| 2 1 | 4 2 | 35 | | -0.214121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007957 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008680 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008660 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007514 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009840 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010346 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014738 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013688 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024459 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.023159 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028636 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021253 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026496 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026301 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030497 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.009562 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011222 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.008295 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.008978 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014286 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016593 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007344 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008542 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008800 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011424 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014623 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015551 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023236 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024976 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026434 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028811 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024167 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026606 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026413 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030359 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009952 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011230 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008325 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.009016 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014167 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016523 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007227 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008499 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008577 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011333 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006984 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014834 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012225 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014113 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013140 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012129 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008676 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007007 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008761 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016150 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.011781 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018302 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.012008 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018810 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017106 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020233 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.007254 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008946 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.010021 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011567 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007035 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007301 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.006945 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.010962 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.023099 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.008168 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.018895 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.021252 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.018876 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.018625 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.011481 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.006881 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009384 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006905 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007088 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008120 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.009597 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.010354 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015779 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017106 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.016976 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.018793 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017233 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.018950 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.017355 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.020182 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.008048 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.008855 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009839 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011469 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.008011 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008231 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.007145 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007423 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.006939 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.006879
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283098 7.703486
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 -106.972089324505589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2673 %
Double Excitation Contribution (+/-): 0.7647 % / 1.9680 %
||T1||/||T2|| : 5.9661
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 | | 0.775216 |
| 1 2 | 2 1 | 64 | | 0.213921 |
| 1 2 | 3 1 | 65 | | -0.471466 |
| 1 2 | 6 1 | 68 | | 0.199986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.034064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.033061
*******************************************************************************
--------------------------
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= 0.366818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852374516 7.7617058879
2 0.3492516514 9.5036208712
3 0.3660725651 9.9613412177
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.969949797398513
@@ 3 2 -106.905935597685669
@@ 3 3 -106.889114683946474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9036 %
Double Excitation Contribution : 8.0964 %
||T1||/||T2|| : 3.3691
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 | | 0.765582 |
| 1 3 | 2 1 | 80 | | 0.194987 |
| 1 3 | 3 1 | 81 | | -0.460261 |
| 1 3 | 6 1 | 84 | | 0.193762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.057806 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.063799 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063539 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.069125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.191733
Printed all double excitations greater than 0.056908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9954 %
Double Excitation Contribution : 8.0046 %
||T1||/||T2|| : 3.3901
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 | | 0.749421 |
| 3 1 | 2 2 | 33 | | 0.513333 |
| 3 1 | 3 2 | 34 | | 0.218030 |
| 3 1 | 4 2 | 35 | | -0.196377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.057535 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.060420 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.058505 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191828
Printed all double excitations greater than 0.056585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3534 %
Double Excitation Contribution : 7.6466 %
||T1||/||T2|| : 3.4753
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 | | 0.798127 |
| 1 3 | 4 1 | 82 | | 0.355742 |
| 1 3 | 7 1 | 85 | | 0.257447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.058511 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.060682 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.067306 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.058642 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.072524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.192201
Printed all double excitations greater than 0.055305
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= 0.366073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285236 7.761673
2 0.349250 9.503577
3 0.366071 9.961298
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.889116255185385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9036 %
Double Excitation Contribution : 8.0964 %
||T1||/||T2|| : 3.3691
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 | | 0.765582 |
| 1 3 | 2 1 | 80 | | 0.194987 |
| 1 3 | 3 1 | 81 | | -0.460261 |
| 1 3 | 6 1 | 84 | | 0.193761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.057806 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.063799 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063539 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.069125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.191733
Printed all double excitations greater than 0.056908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9954 %
Double Excitation Contribution : 8.0046 %
||T1||/||T2|| : 3.3901
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 | | 0.749421 |
| 3 1 | 2 2 | 33 | | 0.513333 |
| 3 1 | 3 2 | 34 | | 0.218030 |
| 3 1 | 4 2 | 35 | | -0.196377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.057535 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.060420 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.058505 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191828
Printed all double excitations greater than 0.056585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3534 %
Double Excitation Contribution : 7.6466 %
||T1||/||T2|| : 3.4753
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 | | 0.798127 |
| 1 3 | 4 1 | 82 | | 0.355742 |
| 1 3 | 7 1 | 85 | | 0.257447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.058511 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.060682 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.067306 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.058642 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.072524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.192201
Printed all double excitations greater than 0.055305
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= 0.349250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285246 7.761948
2 0.349269 9.504106
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.905917764044119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9479 %
Double Excitation Contribution : 8.0521 %
||T1||/||T2|| : 3.3792
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 | | 0.765784 |
| 1 3 | 2 1 | 80 | | 0.195037 |
| 1 3 | 3 1 | 81 | | -0.460373 |
| 1 3 | 6 1 | 84 | | 0.193783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.057655 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.063541 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063330 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.068986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.191779
Printed all double excitations greater than 0.056753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0419 %
Double Excitation Contribution : 7.9581 %
||T1||/||T2|| : 3.4009
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 | | 0.749670 |
| 3 1 | 2 2 | 33 | | 0.513423 |
| 3 1 | 3 2 | 34 | | 0.218073 |
| 3 1 | 4 2 | 35 | | -0.196345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.057232 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.060259 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.058207 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056420
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285275 7.762738
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.969911880277522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0998 %
Double Excitation Contribution : 7.9002 %
||T1||/||T2|| : 3.4144
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 | | 0.766471 |
| 1 3 | 2 1 | 80 | | 0.195202 |
| 1 3 | 3 1 | 81 | | -0.460710 |
| 1 3 | 6 1 | 84 | | 0.193878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.057127 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.062676 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.062616 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.068516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056215
*******************************************************************************
--------------------------
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= 0.363800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2831098576 7.7038111093
2 0.3474892888 9.4556645459
3 0.3634928922 9.8911447461
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.972077391430417
@@ 3 2 -106.907697960264301
@@ 3 3 -106.891694356890852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1894 %
Double Excitation Contribution (+/-): 0.7917 % / 2.0189 %
||T1||/||T2|| : 5.8805
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 | | 0.774897 |
| 1 3 | 2 1 | 80 | | 0.213787 |
| 1 3 | 3 1 | 81 | | -0.471320 |
| 1 3 | 6 1 | 84 | | 0.199957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.034388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0236 %
Double Excitation Contribution (+/-): 0.9571 % / 2.0192 %
||T1||/||T2|| : 5.7095
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 | | 0.756043 |
| 3 1 | 2 2 | 33 | | 0.533899 |
| 3 1 | 3 2 | 34 | | 0.233076 |
| 3 1 | 4 2 | 35 | | -0.214178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007970 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008691 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008667 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007519 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009845 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010342 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015658 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025127 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028957 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026724 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030439 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011260 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.009025 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016537 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008501 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011332 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014849 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013781 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024609 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.023294 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028781 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021357 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026614 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026381 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030578 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009589 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011253 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008306 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.008987 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014301 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016609 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007346 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008544 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008798 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011424 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.007014 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014895 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012259 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014143 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013157 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012140 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008682 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007005 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010415 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017192 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018876 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019020 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020229 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008875 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011479 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007320 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007052 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008012 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.006990 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011016 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.023204 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.008199 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.018954 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.021303 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.018903 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.018642 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.011487 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009379 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.007139 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006909 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007087 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.008825 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016235 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.011843 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.018383 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.012057 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018878 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017154 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.020281 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.007274 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.008968 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.010032 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011578 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.008122 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007443 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008206 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008242 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026493 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.009981 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.008335 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014181 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007228 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008574 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.009662 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015871 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.017062 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017307 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.017402 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.008069 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009849 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014737 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023393 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.026586 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024288 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.006952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.006901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2996 %
Double Excitation Contribution (+/-): 0.7607 % / 1.9396 %
||T1||/||T2|| : 6.0027
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 | | -0.228389 |
| 1 3 | 2 1 | 80 | | 0.792052 |
| 1 3 | 4 1 | 82 | | 0.378693 |
| 1 3 | 7 1 | 85 | | 0.283656 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032866
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= 0.363493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283107 7.703729
2 0.347486 9.455576
3 0.363490 9.891067
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.891697209822226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1894 %
Double Excitation Contribution (+/-): 0.7917 % / 2.0189 %
||T1||/||T2|| : 5.8805
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 | | 0.774897 |
| 1 3 | 2 1 | 80 | | 0.213786 |
| 1 3 | 3 1 | 81 | | -0.471320 |
| 1 3 | 6 1 | 84 | | 0.199957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.034388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0236 %
Double Excitation Contribution (+/-): 0.9571 % / 2.0192 %
||T1||/||T2|| : 5.7095
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 | | 0.756043 |
| 3 1 | 2 2 | 33 | | 0.533899 |
| 3 1 | 3 2 | 34 | | 0.233076 |
| 3 1 | 4 2 | 35 | | -0.214178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007970 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008691 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008667 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007519 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009845 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010342 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015658 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025127 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028957 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026724 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030439 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011260 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.009025 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016537 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008501 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011332 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014849 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013781 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024609 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.023294 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028781 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021357 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026614 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026381 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030578 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009589 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011253 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008306 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.008987 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014301 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016609 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007346 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008544 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008798 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011424 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.007014 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014895 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012259 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014143 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013157 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012140 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008682 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007005 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010415 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017192 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018876 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019020 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020229 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008875 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011479 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007320 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007052 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008012 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.006990 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011016 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.023204 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.008199 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.018954 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.021303 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.018903 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.018642 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.011487 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009379 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.007139 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006909 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007087 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.008825 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016235 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.011843 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.018383 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.012057 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018878 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017154 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.020281 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.007274 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.008968 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.010032 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011578 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.008122 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007443 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008206 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008242 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026493 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.009981 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.008335 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014181 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007228 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008574 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.009662 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015871 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.017062 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017307 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.017402 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.008069 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009849 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014737 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023393 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.026586 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024288 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.006952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.006901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2996 %
Double Excitation Contribution (+/-): 0.7607 % / 1.9396 %
||T1||/||T2|| : 6.0027
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 | | -0.228387 |
| 1 3 | 2 1 | 80 | | 0.792053 |
| 1 3 | 4 1 | 82 | | 0.378693 |
| 1 3 | 7 1 | 85 | | 0.283656 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032866
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= 0.347486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283108 7.703774
2 0.347501 9.455978
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.907686433278727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2060 %
Double Excitation Contribution (+/-): 0.7860 % / 2.0080 %
||T1||/||T2|| : 5.8983
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 | | 0.774972 |
| 1 3 | 2 1 | 80 | | 0.213811 |
| 1 3 | 3 1 | 81 | | -0.471358 |
| 1 3 | 6 1 | 84 | | 0.199958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.034321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0421 %
Double Excitation Contribution (+/-): 0.9502 % / 2.0077 %
||T1||/||T2|| : 5.7278
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 | | 0.756151 |
| 3 1 | 2 2 | 33 | | 0.533937 |
| 3 1 | 3 2 | 34 | | 0.233098 |
| 3 1 | 4 2 | 35 | | -0.214121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007957 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008680 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008660 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007514 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009840 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010346 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015551 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024976 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028811 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026606 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030359 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011230 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.009016 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016523 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008499 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011333 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014738 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013688 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024459 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.023159 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028636 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021253 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026496 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026301 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030497 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009562 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011222 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008295 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.008978 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014286 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016593 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007344 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008542 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008800 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011424 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006984 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014834 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012225 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014113 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013140 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012129 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008676 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007007 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010354 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017106 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018793 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018950 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020182 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008855 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011469 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007301 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007035 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008011 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.006945 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.010962 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.023099 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.008168 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.018895 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.021252 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.018876 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.018625 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.011481 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.006881 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009384 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.007145 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006905 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007088 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.008761 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016150 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.011781 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.018302 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.012008 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018810 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017106 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.020233 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.007254 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.008946 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.010021 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011567 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.008120 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007423 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008194 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008231 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026413 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.009952 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.008325 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014167 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007227 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008577 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.009597 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015779 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.016976 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017233 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.017355 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.008048 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009839 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014623 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023236 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.026434 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024167 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.006939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.006879
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283098 7.703486
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 -106.972089324505603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2673 %
Double Excitation Contribution (+/-): 0.7647 % / 1.9680 %
||T1||/||T2|| : 5.9661
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 | | 0.775216 |
| 1 3 | 2 1 | 80 | | 0.213921 |
| 1 3 | 3 1 | 81 | | -0.471466 |
| 1 3 | 6 1 | 84 | | 0.199986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.034064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.033061
*******************************************************************************
--------------------------
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= 0.424517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3513596448 9.5609822896
2 0.3527599299 9.5990859875
3 0.4237058955 11.5296239156
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.903827604282370
@@ 4 2 -106.902427319105939
@@ 4 3 -106.831481353508551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2251 %
Double Excitation Contribution : 7.7749 %
||T1||/||T2|| : 3.4441
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 | | 0.531702 |
| 2 3 | 2 1 | 65 | | 0.362664 |
| 3 2 | 1 1 | 33 | | 0.531702 |
| 3 2 | 2 1 | 34 | | 0.362664 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011492 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020264 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.011620 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.016122 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025772 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028688 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028772 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011994 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012902 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013458 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011533 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023449 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037760 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.044178 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.041473 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.047810 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.019051 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.017564 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028244 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014834 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016405 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012516 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031218 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014209 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.019049 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011230 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016047 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024425 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.025764 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026115 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.011312 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012693 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.027961 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.022118 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022961 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020353 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022452 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034994 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039910 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036722 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040907 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015654 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.014016 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022668 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011640 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013321 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016595 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013477 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.014365 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013716 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.012257 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.026584 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012367 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015455 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012693 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.027961 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.022118 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023449 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037760 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044178 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041473 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047810 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.019051 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017564 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028244 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014834 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016405 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012516 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016595 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013477 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014365 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013716 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012257 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025772 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.028688 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028772 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031218 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.014209 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.019049 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011230 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022961 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020353 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020264 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011620 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016047 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011312 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011492 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013458 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011533 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022452 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034994 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039910 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036722 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040907 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015654 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014016 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022668 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011640 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013321 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024425 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025764 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026115 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026584 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012367 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015455 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016122 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011994 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192068
Printed all double excitations greater than 0.011153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4194 %
Double Excitation Contribution : 7.5806 %
||T1||/||T2|| : 3.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.534614 |
| 2 3 | 2 1 | 65 | | 0.360774 |
| 3 2 | 1 1 | 33 | | -0.534615 |
| 3 2 | 2 1 | 34 | | -0.360774 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.011035 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011035 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011035 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011035 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011528 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020364 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011676 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013734 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024018 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027562 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027927 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012173 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013514 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011583 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.022494 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037137 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.043950 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041290 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047844 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.019021 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.017640 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028282 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.014852 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016420 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012546 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030611 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.013948 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018755 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011052 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015780 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.024018 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.025495 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025797 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011074 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012746 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.028116 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.022234 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.023085 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020451 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.022494 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035091 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.040075 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036884 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041147 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.015746 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014138 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022812 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011717 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013419 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016484 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.013379 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014272 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013623 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012166 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.026455 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.012288 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015400 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012746 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.028116 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.022234 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022494 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037137 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043950 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041290 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047844 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.019021 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017640 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028282 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014852 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016420 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012546 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016484 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013379 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014272 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013623 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012166 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024018 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.027562 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027927 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.030611 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.013948 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018755 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011052 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.023085 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020451 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020364 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011676 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015780 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011074 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011528 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013514 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011583 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022494 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035091 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.040075 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036884 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041147 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015746 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014138 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022812 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011717 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013419 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024018 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025495 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025797 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026455 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012288 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015400 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013734 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.011013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1967 %
Double Excitation Contribution : 7.8033 %
||T1||/||T2|| : 3.4373
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 | | -0.397427 |
| 2 3 | 2 1 | 65 | | 0.508567 |
| 2 3 | 4 1 | 67 | | -0.200349 |
| 3 2 | 1 1 | 33 | | -0.397399 |
| 3 2 | 2 1 | 34 | | 0.508531 |
| 3 2 | 4 1 | 36 | | -0.200334 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016548 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.012873 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.020440 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.036317 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.040751 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.039997 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.014146 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.016514 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.015980 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015327 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.012051 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.018031 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027682 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034364 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.030230 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.036926 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.013107 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014799 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021326 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012247 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.044783 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.018962 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.015873 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026967 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014226 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015711 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011737 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017989 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034287 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.036177 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.035881 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.015642 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013379 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023236 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.017971 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.018371 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015410 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017333 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024605 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031235 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025887 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031600 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012438 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016941 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.011437 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.025173 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.020239 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021218 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.019470 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018648 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | 0.011714 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.038006 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016060 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.012243 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021714 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011223 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012785 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015123 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.023237 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.017973 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018033 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027684 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.034366 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.030232 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.036928 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.013108 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014800 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021328 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012248 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.011438 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.025175 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.020241 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021219 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.019471 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018650 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | 0.011715 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.036320 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.040753 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.039999 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.044786 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.018963 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015874 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026969 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014227 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015712 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011738 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.018372 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015411 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016549 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.012874 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017990 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015328 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.012052 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.015643 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013380 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.017334 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024607 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031238 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025888 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031603 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012438 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016942 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034289 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.036180 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.035883 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.038008 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016062 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.012244 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021716 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011224 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012786 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.020442 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015124 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.014147 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.016515 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.015981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.192038
Printed all double excitations greater than 0.011174
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= 0.423706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351359 9.560952
2 0.352759 9.599053
3 0.423704 11.529581
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.831482942299317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2251 %
Double Excitation Contribution : 7.7749 %
||T1||/||T2|| : 3.4441
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 | | 0.531704 |
| 2 3 | 2 1 | 65 | | 0.362662 |
| 3 2 | 1 1 | 33 | | 0.531704 |
| 3 2 | 2 1 | 34 | | 0.362662 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011492 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020264 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.011620 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.016122 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025772 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028688 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028772 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011994 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012902 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013458 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011533 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023449 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037760 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.044178 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.041474 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.047810 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.019051 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.017564 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028244 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014834 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016405 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012516 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031218 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014209 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.019049 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011230 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016046 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024425 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.025764 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026115 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.011312 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012693 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.027961 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.022118 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022961 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020353 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022453 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034994 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039910 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036722 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040907 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015654 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.014016 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022668 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011640 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013321 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016595 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013477 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.014365 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013716 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.012257 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.026584 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012367 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015455 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012693 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.027961 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.022118 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023449 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037760 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044178 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041474 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047810 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.019051 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017564 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028244 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014834 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016405 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012516 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016595 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013477 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014365 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013716 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012257 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025772 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.028688 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028772 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031218 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.014209 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.019049 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011230 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022961 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020353 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020264 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011620 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016046 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011312 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011492 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013458 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011533 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022453 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034994 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039910 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036722 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040907 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015654 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014016 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022668 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011640 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013321 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024425 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025764 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026115 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026584 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012367 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015455 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016122 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011994 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192068
Printed all double excitations greater than 0.011153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4194 %
Double Excitation Contribution : 7.5806 %
||T1||/||T2|| : 3.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.534614 |
| 2 3 | 2 1 | 65 | | 0.360774 |
| 3 2 | 1 1 | 33 | | -0.534615 |
| 3 2 | 2 1 | 34 | | -0.360774 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.011035 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011035 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011035 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011035 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011528 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020364 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011676 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013734 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024018 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027562 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027927 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012173 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013514 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011583 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.022494 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037137 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.043950 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041290 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047844 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.019021 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.017640 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028282 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.014852 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016420 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012546 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030611 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.013948 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018755 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011052 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015780 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.024018 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.025495 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025797 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011074 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012746 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.028116 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.022234 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.023085 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020451 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.022494 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035091 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.040075 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036884 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041147 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.015746 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014138 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022812 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011717 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013419 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016484 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.013379 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014272 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013623 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012166 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.026455 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.012288 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015400 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012746 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.028116 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.022234 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022494 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037137 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043950 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041290 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047844 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.019021 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017640 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028282 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014852 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016420 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012546 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016484 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013379 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014272 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013623 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012166 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024018 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.027562 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027927 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.030611 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.013948 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018755 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011052 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.023085 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020451 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020364 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011676 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015780 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011074 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011528 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013514 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011583 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022494 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035091 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.040075 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036884 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041147 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015746 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014138 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022812 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011717 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013419 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024018 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025495 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025797 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026455 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012288 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015400 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013734 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.011013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1967 %
Double Excitation Contribution : 7.8033 %
||T1||/||T2|| : 3.4373
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 | | -0.397424 |
| 2 3 | 2 1 | 65 | | 0.508569 |
| 2 3 | 4 1 | 67 | | -0.200349 |
| 3 2 | 1 1 | 33 | | -0.397396 |
| 3 2 | 2 1 | 34 | | 0.508533 |
| 3 2 | 4 1 | 36 | | -0.200335 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016548 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.012873 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.020440 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.036317 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.040751 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.039997 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.014146 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.016514 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.015980 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015327 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.012051 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.018031 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027682 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034364 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.030230 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.036926 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.013107 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014799 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021326 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012247 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.044784 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.018962 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.015873 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026967 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014226 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015711 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011737 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017989 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034287 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.036177 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.035881 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.015642 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013379 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023236 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.017971 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.018371 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015409 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017333 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024605 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031235 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025886 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031600 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012437 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016941 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.011437 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.025173 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.020240 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021218 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.019470 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018648 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | 0.011714 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.038006 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016060 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.012243 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021714 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011223 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012786 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015123 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.023237 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.017973 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018033 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027684 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.034366 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.030232 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.036928 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.013107 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014800 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021328 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012248 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.011438 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.025175 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.020241 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021219 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.019471 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018650 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | 0.011715 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.036320 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.040754 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.040000 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.044787 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.018963 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015874 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026969 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014227 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015712 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011738 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.018372 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015410 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016549 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.012874 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017990 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015328 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.012052 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.015643 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013380 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.017334 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024606 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031237 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025888 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031602 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012438 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016942 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034289 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.036180 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.035883 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.038008 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016062 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.012244 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021716 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011224 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012786 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.020442 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015124 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.014147 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.016515 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.015981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.192038
Printed all double excitations greater than 0.011174
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= 0.352759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351362 9.561041
2 0.352754 9.598927
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.902433180091236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3766 %
Double Excitation Contribution : 7.6234 %
||T1||/||T2|| : 3.4810
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 | | 0.532273 |
| 2 3 | 2 1 | 65 | | 0.362869 |
| 3 2 | 1 1 | 33 | | 0.532273 |
| 3 2 | 2 1 | 34 | | 0.362869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011441 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020177 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.011598 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015908 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025424 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028321 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028467 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011899 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012840 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013433 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011554 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023011 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037108 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.043522 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.040939 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.047449 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.018906 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.017506 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028168 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014821 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016412 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012553 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031004 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014115 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018997 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011227 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015802 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024039 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.025360 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025783 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.011250 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012407 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.027367 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.021804 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022708 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020224 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021951 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034254 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039174 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036124 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040505 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015495 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.013959 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022586 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011626 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013326 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016265 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013298 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.014219 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013634 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.012205 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.026353 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012262 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015399 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012407 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.027367 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.021804 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023011 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037108 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043522 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040939 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047449 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.018906 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017506 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028168 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014821 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016412 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012553 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016265 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013298 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014219 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013634 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012205 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025424 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.028321 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028467 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031004 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.014115 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018997 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011227 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022708 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020224 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020177 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011598 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015802 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011250 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011441 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013433 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011554 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021951 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034254 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039174 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036124 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040505 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015495 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.013959 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022586 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011626 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013326 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024039 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025360 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025783 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026353 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012262 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015399 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015908 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011899 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.011044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5744 %
Double Excitation Contribution : 7.4256 %
||T1||/||T2|| : 3.5309
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 | | 0.535189 |
| 2 3 | 2 1 | 65 | | 0.360968 |
| 3 2 | 1 1 | 33 | | -0.535189 |
| 3 2 | 2 1 | 34 | | -0.360968 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.011029 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011029 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011029 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011029 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011475 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020278 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011655 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013421 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023616 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027180 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027608 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012119 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013489 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011605 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.021980 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036439 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.043277 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040742 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047477 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.018873 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.017582 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028205 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.014840 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016429 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012586 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030395 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.013850 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018701 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011048 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015526 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023616 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.025082 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025454 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011016 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012462 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.027521 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.021920 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.022831 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020323 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.021980 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034334 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.039326 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036275 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.040738 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.015585 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014081 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022729 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011703 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013425 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016157 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.013204 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014128 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013543 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012115 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.026220 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.012182 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015343 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012462 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.027521 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.021920 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021980 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036439 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043277 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040742 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047477 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.018873 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017582 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028205 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014840 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016429 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012586 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016157 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013204 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014128 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013543 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012115 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023616 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.027180 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027608 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.030395 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.013850 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018701 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011048 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022831 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020323 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020278 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011655 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015526 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011016 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011475 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013489 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011605 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021980 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034334 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039326 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036275 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040738 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015585 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014081 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022729 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011703 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013425 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023616 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025082 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025454 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026220 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012182 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015343 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013421 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.192431
Printed all double excitations greater than 0.010900
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351365 9.561139
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.903821855936101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3800 %
Double Excitation Contribution : 7.6200 %
||T1||/||T2|| : 3.4819
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 | | 0.532268 |
| 2 3 | 2 1 | 65 | | 0.362882 |
| 3 2 | 1 1 | 33 | | 0.532269 |
| 3 2 | 2 1 | 34 | | 0.362882 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011438 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020173 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.011595 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015905 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025419 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028313 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028461 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011898 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012839 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013430 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011551 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023005 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037096 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.043508 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.040927 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.047439 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.018902 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.017503 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028164 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014819 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016410 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012552 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.030998 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014112 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018995 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011226 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015797 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024031 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.025353 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025776 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.011248 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012403 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.027356 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.021798 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022702 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020219 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021940 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034240 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039159 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036114 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040496 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015492 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.013956 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022582 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011624 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013324 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016259 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013296 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.014215 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013631 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.012203 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.026347 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012260 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015397 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012403 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.027356 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.021798 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023005 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037096 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043508 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040927 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047439 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.018902 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017503 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028164 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014819 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016410 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012552 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016259 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013296 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014215 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013631 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012203 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025419 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.028313 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028461 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.030998 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.014112 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018995 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011226 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022702 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020219 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020173 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011595 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015797 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011248 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011438 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013430 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011551 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021940 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034240 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039159 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036114 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040496 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015492 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.013956 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022582 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011624 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013324 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024031 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025353 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025776 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026347 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012260 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015397 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015905 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011898 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.192229
Printed all double excitations greater than 0.011042
*******************************************************************************
--------------------------
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= 0.423078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3484656625 9.4822330256
2 0.3524445680 9.5905045537
3 0.4225269260 11.4975425234
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.906721586574264
@@ 4 2 -106.902742681006416
@@ 4 3 -106.832660323014764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4920 %
Double Excitation Contribution (+/-): 0.6105 % / 1.8975 %
||T1||/||T2|| : 6.2347
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 | | 0.532190 |
| 2 3 | 2 1 | 65 | | 0.379516 |
| 3 2 | 1 1 | 33 | | 0.532194 |
| 3 2 | 2 1 | 34 | | 0.379516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008750 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010125 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007141 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012454 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014422 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014540 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006942 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006721 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011122 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018380 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021783 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020491 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023794 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009482 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008784 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014107 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007420 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008217 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016127 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007308 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009915 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011002 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007827 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012454 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008152 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012855 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012682 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013928 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009956 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011038 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010211 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011462 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009016 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010176 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010018 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009182 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016560 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015554 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019409 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014268 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017924 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017563 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020235 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006354 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007727 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.006994 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009462 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011268 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006646 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007801 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008608 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.007046 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006635 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007491 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007173 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006418 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011394 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013516 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006658 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007951 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012682 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013928 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009956 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.011038 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011121 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018380 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021783 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020491 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023794 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009482 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008784 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014107 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007420 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008217 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007801 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008608 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007046 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006635 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007491 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007173 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006418 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012454 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014422 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014540 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016127 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007308 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009915 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010211 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011462 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009016 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010176 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008750 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010125 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009182 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015554 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007827 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014268 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008152 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009462 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006658 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006721 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010018 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016560 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019409 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017924 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020235 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007727 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006994 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011268 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006646 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011002 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012454 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012855 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013516 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007951 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007141 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006942 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017563 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011394 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.006335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3699 %
Double Excitation Contribution (+/-): 0.6462 % / 1.9839 %
||T1||/||T2|| : 6.0845
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 | | -0.547491 |
| 2 3 | 2 1 | 65 | | -0.370933 |
| 3 2 | 1 1 | 33 | | 0.547475 |
| 3 2 | 2 1 | 34 | | 0.370920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009022 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010429 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008173 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013071 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014648 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014646 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006626 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006923 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012042 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019404 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.022734 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021342 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024644 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009820 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009071 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014570 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007655 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008472 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016014 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007271 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009788 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010963 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008027 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012294 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008394 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012748 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006535 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013095 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014387 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.010280 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011385 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010522 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011819 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009284 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010475 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010397 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009855 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017166 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.016464 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.020093 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015080 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018514 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018500 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020860 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006672 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007937 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.007190 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009925 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011574 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006803 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007632 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008445 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006902 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007337 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007018 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011643 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013232 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006786 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007753 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006535 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013096 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.014387 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.010280 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.011386 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012043 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019405 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022734 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021343 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024645 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.009820 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009071 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014570 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007656 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008472 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007633 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008445 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.006902 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007337 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007018 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013072 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014648 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014647 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016014 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007272 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009788 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010523 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.011819 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009284 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010475 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009022 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010429 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009856 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016465 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008027 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015081 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008394 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009926 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006786 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006923 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010397 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017167 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020094 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018515 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020861 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.007937 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007190 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011575 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006803 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010964 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012294 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012748 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013233 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007753 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008173 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006626 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018500 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011643 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.006672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.006487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2094 %
Double Excitation Contribution (+/-): 0.7833 % / 2.0073 %
||T1||/||T2|| : 5.9021
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 | | -0.426164 |
| 2 3 | 2 1 | 65 | | 0.505095 |
| 2 3 | 4 1 | 67 | | -0.209284 |
| 3 2 | 1 1 | 33 | | -0.425970 |
| 3 2 | 2 1 | 34 | | 0.504842 |
| 3 2 | 4 1 | 36 | | -0.209175 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007772 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008837 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010969 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.016725 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020155 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019168 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.007340 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | 0.007601 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008167 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009271 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015485 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018417 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016573 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019832 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007147 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007863 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011457 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.022086 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009227 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007930 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013313 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007042 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007803 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.010597 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.014704 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.016421 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017859 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009905 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.016730 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.006687 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011432 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012413 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008849 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009607 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008800 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009824 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007344 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008265 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008447 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022076 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014445 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.015459 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016760 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016156 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.014522 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015373 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017044 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007741 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009148 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011290 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.012448 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.008864 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.010035 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.009317 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.010511 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008480 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009652 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007876 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009254 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016086 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.018614 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007697 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008859 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010654 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011438 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012418 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008853 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009611 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009276 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015492 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018426 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016580 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019841 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007150 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007867 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011463 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011296 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.012454 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.008869 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.010040 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009321 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010517 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008485 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009656 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007880 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009259 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.016734 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020166 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019178 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.022097 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009231 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007934 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013320 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007045 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007807 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008804 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009829 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007347 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008269 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007776 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008841 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022087 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.010602 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015466 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.016430 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.016164 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009909 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | 0.006684 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.006691 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007745 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008863 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008451 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014451 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016768 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014529 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017052 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009152 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.014712 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017868 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.016739 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.018624 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007701 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010660 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010974 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.007344 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | 0.007606 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008171 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015380 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.006682
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= 0.422527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348461 9.482101
2 0.352440 9.590371
3 0.422522 11.497397
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.832665653079800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4920 %
Double Excitation Contribution (+/-): 0.6106 % / 1.8975 %
||T1||/||T2|| : 6.2347
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 | | 0.532194 |
| 2 3 | 2 1 | 65 | | 0.379511 |
| 3 2 | 1 1 | 33 | | 0.532198 |
| 3 2 | 2 1 | 34 | | 0.379511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008750 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010125 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007141 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012454 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014422 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014539 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006942 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006721 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011122 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018380 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021784 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020492 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023794 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009482 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008784 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014107 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007420 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008217 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016126 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007308 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009915 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011002 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007826 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012453 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008152 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012855 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012682 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013929 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009956 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011038 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010211 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011462 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009016 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010176 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010018 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009183 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016561 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015554 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019409 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014268 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017924 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017564 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020236 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006354 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007727 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.006994 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009462 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011268 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006646 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007801 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008608 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.007046 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006635 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007491 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007173 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006418 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011394 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013516 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006657 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007951 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012682 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013928 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009956 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.011038 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011122 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018380 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021783 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020491 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023794 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009482 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008784 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014107 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007420 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008217 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007801 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008608 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007046 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006635 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007491 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007173 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006418 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012454 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014422 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014539 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016126 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007308 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009915 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010211 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011462 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009016 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010176 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008750 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010125 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009182 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015554 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007826 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014268 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008152 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009462 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006657 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006721 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010018 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016560 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019409 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017924 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020236 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007727 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006994 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011268 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006646 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011002 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012453 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012855 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013516 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007951 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007141 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006942 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017563 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011394 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.006335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3699 %
Double Excitation Contribution (+/-): 0.6462 % / 1.9839 %
||T1||/||T2|| : 6.0845
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 | | -0.547491 |
| 2 3 | 2 1 | 65 | | -0.370933 |
| 3 2 | 1 1 | 33 | | 0.547475 |
| 3 2 | 2 1 | 34 | | 0.370920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009022 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010429 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008173 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013071 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014648 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014646 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006626 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006923 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012042 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019404 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.022734 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021342 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024644 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009820 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009071 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014570 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007655 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008472 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016014 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007271 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009788 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010963 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008027 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012294 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008394 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012748 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006535 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013095 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014387 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.010280 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011385 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010522 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011819 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009284 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010475 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010397 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009855 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017166 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.016464 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.020093 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015080 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018514 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018500 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020860 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006672 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007937 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.007190 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009925 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011574 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006803 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007632 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008445 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006902 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007337 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007018 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011643 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013232 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006786 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007753 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006535 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013096 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.014387 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.010280 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.011386 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012043 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019405 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022734 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021343 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024645 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.009820 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009071 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014570 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007656 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008472 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007633 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008445 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.006902 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007337 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007018 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013072 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014648 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014647 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016014 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007272 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009788 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010523 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.011819 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009284 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010475 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009022 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010429 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009856 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016465 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008027 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015081 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008394 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009926 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006786 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006923 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010397 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017167 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020094 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018515 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020861 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.007937 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007190 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011575 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006803 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010964 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012294 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012748 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013233 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007753 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008173 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006626 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018500 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011643 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.006672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.006487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2094 %
Double Excitation Contribution (+/-): 0.7833 % / 2.0073 %
||T1||/||T2|| : 5.9021
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 | | -0.426159 |
| 2 3 | 2 1 | 65 | | 0.505099 |
| 2 3 | 4 1 | 67 | | -0.209286 |
| 3 2 | 1 1 | 33 | | -0.425965 |
| 3 2 | 2 1 | 34 | | 0.504846 |
| 3 2 | 4 1 | 36 | | -0.209176 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007772 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008837 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010969 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.016725 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020156 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019168 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.007340 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | 0.007601 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008167 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009271 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015485 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018417 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016573 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019832 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007147 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007863 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011457 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.022086 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009227 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007930 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013313 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007042 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007803 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.010597 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.014704 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.016421 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017859 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009905 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.016730 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.006687 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011432 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012412 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008849 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009607 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008800 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009824 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007344 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008265 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008447 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022076 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014444 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.015459 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016760 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016156 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.014522 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015372 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017044 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007741 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009148 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011290 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.012448 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.008864 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.010035 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.009317 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.010511 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008481 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009652 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007876 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009254 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016086 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.018614 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007697 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008859 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010654 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011437 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012418 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008853 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009611 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009275 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015492 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018425 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016580 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019841 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007150 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007867 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011462 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011296 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.012455 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.008869 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.010040 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009321 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010517 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008485 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009657 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007880 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009259 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.016734 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020166 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019178 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.022097 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009231 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007934 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013320 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007045 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007807 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008804 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009829 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007347 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008268 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007776 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008841 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022087 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.010602 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015466 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.016430 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.016164 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009910 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | 0.006684 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.006691 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007744 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008863 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008451 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014451 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016768 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014528 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017051 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009152 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.014712 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017868 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.016739 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.018624 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007701 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010660 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010974 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.007344 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | 0.007606 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008172 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015380 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.006682
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= 0.352440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348427 9.481169
2 0.352431 9.590124
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.902756665065937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5474 %
Double Excitation Contribution (+/-): 0.5956 % / 1.8570 %
||T1||/||T2|| : 6.3066
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 | | 0.532414 |
| 2 3 | 2 1 | 65 | | 0.379572 |
| 3 2 | 1 1 | 33 | | 0.532416 |
| 3 2 | 2 1 | 34 | | 0.379572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008701 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010077 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006976 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012238 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014217 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014368 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006904 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006706 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010863 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018026 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021442 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020211 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023603 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009403 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008752 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014061 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007409 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008215 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006284 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016009 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007256 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009884 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010768 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007666 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012237 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008014 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012673 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012376 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013635 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009789 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.010880 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010079 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011334 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008947 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010109 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009723 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008938 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016165 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015204 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019034 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013982 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017615 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017345 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020028 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006273 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007643 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.006963 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009414 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011221 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006644 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007627 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008442 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006956 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006558 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007417 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006269 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007131 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006391 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011264 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013395 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006625 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007920 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012376 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013635 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009789 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.010880 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010863 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018026 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021442 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020211 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023603 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009403 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008752 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014061 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007409 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008215 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006284 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007627 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008442 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.006956 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006558 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007417 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006269 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007131 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006391 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012238 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014217 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014368 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016009 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007256 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009884 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010079 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011334 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008947 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010109 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008701 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010077 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008938 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015204 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007666 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013982 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008014 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009414 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006625 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006706 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009723 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016165 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019033 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017615 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020028 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007643 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006963 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011221 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006644 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010768 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012237 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012673 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013395 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007920 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006976 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006904 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017345 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011264 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.006264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4275 %
Double Excitation Contribution (+/-): 0.6301 % / 1.9424 %
||T1||/||T2|| : 6.1541
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 | | -0.547752 |
| 2 3 | 2 1 | 65 | | -0.370946 |
| 3 2 | 1 1 | 33 | | 0.547752 |
| 3 2 | 2 1 | 34 | | 0.370945 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008972 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010380 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008055 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012880 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014451 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014481 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006593 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006907 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011808 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019060 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.022387 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021059 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024445 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009741 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009036 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014524 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007646 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008473 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006477 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015895 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007220 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009756 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010740 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007862 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012082 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008256 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012571 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012778 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014081 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.010107 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011222 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010384 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011685 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009211 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010406 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010097 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009598 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016763 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.016099 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019707 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014783 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018198 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018273 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020645 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006588 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007851 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.007158 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009876 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011526 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006802 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007456 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008277 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006809 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007261 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006974 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011511 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013111 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006752 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007721 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.012778 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.014081 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.010107 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.011222 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011808 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019060 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022387 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021059 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024445 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.009741 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009036 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014524 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007646 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008473 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006477 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007456 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008277 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.006809 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007261 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006974 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012881 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014451 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014481 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015895 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007220 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009756 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010384 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.011685 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009211 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010406 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008972 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010380 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009598 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016099 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007862 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014783 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008256 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009876 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006752 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006907 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010097 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016763 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019707 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018198 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020645 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.007851 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007158 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011526 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006802 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010740 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012082 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012571 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013111 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007721 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008055 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006593 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018273 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011511 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.006588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.197411
Printed all double excitations greater than 0.006416
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348440 9.481526
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.906747552320709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5507 %
Double Excitation Contribution (+/-): 0.5947 % / 1.8546 %
||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 | | 0.532405 |
| 2 3 | 2 1 | 65 | | 0.379591 |
| 3 2 | 1 1 | 33 | | 0.532407 |
| 3 2 | 2 1 | 34 | | 0.379591 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008697 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010073 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006966 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012227 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014208 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014359 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006903 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006702 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010847 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018007 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021422 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020196 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023590 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009400 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008748 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014057 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007408 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008215 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006284 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016003 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007253 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009881 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010758 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007658 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012228 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008006 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012663 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012362 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013617 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009781 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.010871 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010070 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011325 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008940 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010103 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009710 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008926 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016145 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015185 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019011 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013969 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017600 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017333 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020016 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006271 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007641 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.006959 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009411 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011218 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006643 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007621 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008435 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006952 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006553 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007411 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006264 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007127 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006388 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011256 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013387 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006622 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007918 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012361 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013617 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009781 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.010871 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010847 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018007 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021422 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020196 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023590 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009400 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008748 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014057 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007408 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008215 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006284 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007621 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008435 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.006952 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006553 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007411 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006264 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007127 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006388 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012227 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014208 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014359 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016003 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007253 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009881 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010070 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011325 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008940 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010103 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008697 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010073 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008926 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015185 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007658 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013969 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008006 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009411 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006622 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006702 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009710 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016145 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019011 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017600 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020016 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007641 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006959 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011218 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006643 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010758 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012228 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012663 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013387 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007918 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006966 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006903 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017333 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011256 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.006260
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9482878223
Total MP2 energy: -107.2492041030
Total CC2 energy: -107.2525037070
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2459545 | 6.69276 | 53980.767 | 92.55 |
| ^1A1 | 2 | 0.3238700 | 8.81295 | 71081.252 | 92.99 |
| ^1A1 | 3 | 0.3249051 | 8.84112 | 71308.419 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2452350 | 6.67318 | 53822.862 | 97.00 |
| ^3A1 | 2 | 0.3179003 | 8.65051 | 69771.046 | 97.65 |
| ^3A1 | 3 | 0.3221043 | 8.76490 | 70693.713 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2567327 | 6.98605 | 56346.323 | 92.70 |
| ^1B1 | 2 | 0.3144199 | 8.55580 | 69007.185 | 92.52 |
| ^1B1 | 3 | 0.3357093 | 9.13511 | 73679.675 | 92.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2559013 | 6.96343 | 56163.844 | 97.40 |
| ^3B1 | 2 | 0.3133720 | 8.52729 | 68777.198 | 97.07 |
| ^3B1 | 3 | 0.3338925 | 9.08568 | 73280.932 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2567327 | 6.98605 | 56346.323 | 92.70 |
| ^1B2 | 2 | 0.3144199 | 8.55580 | 69007.185 | 92.52 |
| ^1B2 | 3 | 0.3357093 | 9.13511 | 73679.675 | 92.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2559013 | 6.96343 | 56163.844 | 97.40 |
| ^3B2 | 2 | 0.3133720 | 8.52729 | 68777.198 | 97.07 |
| ^3B2 | 3 | 0.3338925 | 9.08568 | 73280.932 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3238704 | 8.81296 | 71081.325 | 92.74 |
| ^1A2 | 2 | 0.3250729 | 8.84568 | 71345.250 | 92.95 |
| ^1A2 | 3 | 0.3906976 | 10.63142 | 85748.210 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3221020 | 8.76484 | 70693.206 | 97.51 |
| ^3A2 | 2 | 0.3247925 | 8.83805 | 71283.715 | 97.38 |
| ^3A2 | 3 | 0.3896670 | 10.60338 | 85522.013 | 97.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0065492311
2 ^1A1 -106.9286336899
3 ^1A1 -106.9275986398
1 ^3A1 -107.0072687033
2 ^3A1 -106.9346034273
3 ^3A1 -106.9303994483
1 ^1B1 -106.9957709669
2 ^1B1 -106.9380838365
3 ^1B1 -106.9167944040
1 ^3B1 -106.9966024027
2 ^3B1 -106.9391317315
3 ^3B1 -106.9186112115
1 ^1B2 -106.9957709669
2 ^1B2 -106.9380838365
3 ^1B2 -106.9167944040
1 ^3B2 -106.9966024027
2 ^3B2 -106.9391317315
3 ^3B2 -106.9186112115
1 ^1A2 -106.9286333566
2 ^1A2 -106.9274308279
3 ^1A2 -106.8618061096
1 ^3A2 -106.9304017559
2 ^3A2 -106.9277111992
3 ^3A2 -106.8628367387
Total SCF energy: -106.9482878223
Total RSTAR energy: -107.2525037070
Total CCSD energy: -107.2455807153
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2848349 | 7.75075 | 62514.023 | 95.49 |
| ^1A1 | 2 | 0.3518215 | 9.57355 | 77215.900 | 95.45 |
| ^1A1 | 3 | 0.3641236 | 9.90831 | 79915.888 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2831141 | 7.70393 | 62136.370 | 98.38 |
| ^3A1 | 2 | 0.3415982 | 9.29536 | 74972.133 | 98.68 |
| ^3A1 | 3 | 0.3481680 | 9.47413 | 76414.052 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2868656 | 7.80601 | 62959.729 | 95.32 |
| ^1B1 | 2 | 0.3517882 | 9.57264 | 77208.589 | 95.55 |
| ^1B1 | 3 | 0.3668176 | 9.98161 | 80507.158 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2837325 | 7.72075 | 62272.092 | 98.48 |
| ^3B1 | 2 | 0.3495174 | 9.51085 | 76710.209 | 98.46 |
| ^3B1 | 3 | 0.3638002 | 9.89951 | 79844.914 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2868656 | 7.80601 | 62959.729 | 95.32 |
| ^1B2 | 2 | 0.3517882 | 9.57264 | 77208.589 | 95.55 |
| ^1B2 | 3 | 0.3668176 | 9.98161 | 80507.158 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2837325 | 7.72075 | 62272.092 | 98.48 |
| ^3B2 | 2 | 0.3495174 | 9.51085 | 76710.209 | 98.46 |
| ^3B2 | 3 | 0.3638002 | 9.89951 | 79844.914 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3518225 | 9.57358 | 77216.121 | 95.32 |
| ^1A2 | 2 | 0.3531769 | 9.61043 | 77513.359 | 95.54 |
| ^1A2 | 3 | 0.4245170 | 11.55170 | 93170.722 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3481679 | 9.47413 | 76414.013 | 98.59 |
| ^3A2 | 2 | 0.3526801 | 9.59691 | 77404.336 | 98.51 |
| ^3A2 | 3 | 0.4230779 | 11.51254 | 92854.872 | 98.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9607458642
2 ^1A1 -106.8937591829
3 ^1A1 -106.8814571348
1 ^3A1 -106.9624665789
2 ^3A1 -106.9039825392
3 ^3A1 -106.8974126729
1 ^1B1 -106.9587150819
2 ^1B1 -106.8937924950
3 ^1B1 -106.8787631086
1 ^3B1 -106.9618481861
2 ^3B1 -106.8960632807
3 ^3B1 -106.8817805151
1 ^1B2 -106.9587150819
2 ^1B2 -106.8937924950
3 ^1B2 -106.8787631086
1 ^3B2 -106.9618481861
2 ^3B2 -106.8960632807
3 ^3B2 -106.8817805151
1 ^1A2 -106.8937581802
2 ^1A2 -106.8924038614
3 ^1A2 -106.8210636678
1 ^3A2 -106.8974128509
2 ^3A2 -106.8929006090
3 ^3A2 -106.8225027836
Total SCF energy: -106.9482878223
Total RSTAR energy: -107.2455807153
Total CC3 energy: -107.2551872490
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2811265 | 7.64984 | 61700.132 | 91.78 |
| ^1A1 | 2 | 0.3513635 | 9.56109 | 77115.377 | 92.64 |
| ^1A1 | 3 | 0.3615822 | 9.83915 | 79358.121 | 91.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2797670 | 7.61285 | 61401.764 | 96.73 |
| ^3A1 | 2 | 0.3428088 | 9.32830 | 75237.838 | 97.73 |
| ^3A1 | 3 | 0.3484385 | 9.48149 | 76473.407 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2852754 | 7.76274 | 62610.706 | 92.10 |
| ^1B1 | 2 | 0.3492695 | 9.50411 | 76655.791 | 92.04 |
| ^1B1 | 3 | 0.3660710 | 9.96130 | 80343.296 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2830979 | 7.70349 | 62132.812 | 97.27 |
| ^3B1 | 2 | 0.3475008 | 9.45598 | 76267.613 | 97.04 |
| ^3B1 | 3 | 0.3634900 | 9.89107 | 79776.842 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2852754 | 7.76274 | 62610.706 | 92.10 |
| ^1B2 | 2 | 0.3492695 | 9.50411 | 76655.791 | 92.04 |
| ^1B2 | 3 | 0.3660710 | 9.96130 | 80343.296 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2830979 | 7.70349 | 62132.812 | 97.27 |
| ^3B2 | 2 | 0.3475008 | 9.45598 | 76267.613 | 97.04 |
| ^3B2 | 3 | 0.3634900 | 9.89107 | 79776.842 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3513654 | 9.56114 | 77115.789 | 92.38 |
| ^1A2 | 2 | 0.3527541 | 9.59893 | 77420.569 | 92.57 |
| ^1A2 | 3 | 0.4237043 | 11.52958 | 92992.346 | 92.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3484397 | 9.48153 | 76473.673 | 97.55 |
| ^3A2 | 2 | 0.3524306 | 9.59012 | 77349.572 | 97.43 |
| ^3A2 | 3 | 0.4225216 | 11.49740 | 92732.771 | 97.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9740607617
2 ^1A1 -106.9038237353
3 ^1A1 -106.8936050436
1 ^3A1 -106.9754202267
2 ^3A1 -106.9123784312
3 ^3A1 -106.9067487660
1 ^1B1 -106.9699118803
2 ^1B1 -106.9059177640
3 ^1B1 -106.8891162552
1 ^3B1 -106.9720893245
2 ^3B1 -106.9076864333
3 ^3B1 -106.8916972098
1 ^1B2 -106.9699118803
2 ^1B2 -106.9059177640
3 ^1B2 -106.8891162552
1 ^3B2 -106.9720893245
2 ^3B2 -106.9076864333
3 ^3B2 -106.8916972098
1 ^1A2 -106.9038218559
2 ^1A2 -106.9024331801
3 ^1A2 -106.8314829423
1 ^3A2 -106.9067475523
2 ^3A2 -106.9027566651
3 ^3A2 -106.8326656531
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 28066.138 34327.260
Date and time (Linux) : Thu Jan 23 07:13:03 2020
Host name : nazare082.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 47 minutes 53 seconds
Total wall time used in DALTON: 9 hours 32 minutes 10 seconds
Date and time (Linux) : Thu Jan 23 07:13:03 2020
Host name : nazare082.cluster
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