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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 2.500
*******************************************************************
*********** 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 0.67424223 Isotope 1
3 : 0.00000000 0.00000000 -1.82575777 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 -1.8257577685
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.967581 0.000000 1.000000 0.000000
IC 8.967581 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 56356.22 MHz ( 1.879841 cm-1)
@ Nuclear repulsion energy : 10.800000000000 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 0.59090678 1.50193512 5.00991629
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.57 seconds
Total CPU time used in HERMIT: 4.88 seconds
Total wall time used in HERMIT: 1.24 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
-26.383218 -2.540495 -1.578673 -0.700620 -0.180659
-0.105535
Huckel EWMO eigenvalues for symmetry : 2
-0.738449 -0.121551
Huckel EWMO eigenvalues for symmetry : 3
-0.738449 -0.121551
**********************************************************************
*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 1.25 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -106.845338288 1.89D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.972190
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.942590595 8.23D-01 -9.73D-02 4 1 1 0
Virial theorem: -V/T = 2.009320
@ MULPOP Li 0.53; F -0.53;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.964225487 1.20D-01 -2.16D-02 4 1 1 0
Virial theorem: -V/T = 1.995459
@ MULPOP Li 0.52; F -0.52;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.965488595 2.40D-02 -1.26D-03 4 1 1 0
Virial theorem: -V/T = 1.996666
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 5 -106.965610174 5.43D-03 -1.22D-04 4 1 1 0
Virial theorem: -V/T = 1.996677
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 6 -106.965617609 1.29D-03 -7.44D-06 4 1 1 0
Virial theorem: -V/T = 1.996689
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 7 -106.965618006 2.13D-04 -3.97D-07 4 1 1 0
Virial theorem: -V/T = 1.996692
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 8 -106.965618012 2.77D-05 -6.01D-09 4 1 1 0
Virial theorem: -V/T = 1.996692
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 9 -106.965618012 3.23D-06 -1.02D-10 4 1 1 0
Virial theorem: -V/T = 1.996692
@ MULPOP Li 0.49; F -0.49;
-----------------------------------------------------------------------------
@ 10 -106.965618012 7.66D-07 -1.41D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.965618011898 7.66D-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 -26.12129315 -2.40011212 -1.40467913 -0.52644636 -0.00145399
0.04947430 0.05859633 0.13676695 0.17040771 0.18703095
0.22312057 0.35116028 0.43115403 0.45852768 0.46354105
0.50881586 0.62870532 0.73435526 0.80955631 0.90944436
1.00333661 1.13860036 1.21934826 1.25292811
2 B1 -0.50557835 0.03363706 0.11430243 0.19944059 0.30556368
0.46295518 0.49368162 0.58840942 0.67006310 0.93631578
1.07770479 1.25333233 1.36155987 1.36760224 1.47906055
1.55335133 1.94313077 2.51432839 3.06028354 4.37727599
4.76941704
3 B2 -0.50557835 0.03363706 0.11430243 0.19944059 0.30556368
0.46295518 0.49368162 0.58840942 0.67006310 0.93631578
1.07770479 1.25333233 1.36155987 1.36760224 1.47906055
1.55335133 1.94313077 2.51432839 3.06028354 4.37727599
4.76941704
4 A2 0.17040771 0.46354105 0.50881586 1.00333661 1.21934826
1.25292811 1.33733221 1.99255215 2.28366513 4.84057271
5.85365025 12.10311375 12.10740681 15.21751909 15.54257593
31.82711353
E(LUMO) : -0.00145399 au (symmetry 1)
- E(HOMO) : -0.50557835 au (symmetry 3)
------------------------------------------
gap : 0.50412437 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.488 0.975
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.965618011898
@ Nuclear repulsion: 10.800000000000
@ Electronic energy: -117.765618011898
@ Final gradient norm: 0.000000766159
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 -0.9983 -0.0897 0.0331 0.0043 -0.0345 0.0502
2 Li :s -0.0001 -0.0212 0.0808 -0.1797 0.1054 -0.0811 -0.0480
3 Li :s -0.0002 -0.0371 0.0903 -0.1743 9.9328 -12.7278 35.7264
4 Li :s -0.0004 0.0267 -0.0018 0.0738 -17.6686 23.1134 -63.4293
5 Li :s 0.0000 -0.0012 0.0003 -0.0036 2.6012 -2.6965 6.2693
6 Li :pz 0.0000 0.0203 0.0507 -0.1134 -0.0219 -0.0022 0.0333
7 Li :pz -0.0003 0.0042 -0.0221 -0.0476 -0.0705 0.4699 0.1714
8 Li :pz 0.0000 -0.0016 0.0020 0.0222 -0.0039 0.9391 0.9204
9 Li :pz -0.0000 0.0004 -0.0004 -0.0007 -0.4559 -1.3446 -0.6606
10 Li :dxx -0.0000 0.0009 -0.0033 0.0095 -0.0315 -0.0200 -0.0767
11 Li :dyy -0.0000 0.0009 -0.0033 0.0095 -0.0315 -0.0200 -0.0767
12 Li :dzz 0.0000 0.0065 0.0120 -0.0218 0.0107 0.2272 -0.0012
13 Li :dxx 0.0001 0.0063 -0.0143 0.0202 0.1514 -0.0037 0.3529
14 Li :dyy 0.0001 0.0063 -0.0143 0.0202 0.1514 -0.0037 0.3529
15 Li :dzz -0.0001 0.0067 -0.0171 0.0080 0.0044 -0.6094 0.2390
16 Li :dxx 0.0001 -0.0032 -0.0012 -0.0091 1.9148 -2.6175 6.9483
17 Li :dyy 0.0001 -0.0032 -0.0012 -0.0091 1.9148 -2.6175 6.9483
18 Li :dzz 0.0001 -0.0038 0.0017 0.0111 1.9772 -2.3980 6.9236
19 Li :fxxz -0.0000 -0.0006 0.0035 0.0038 -0.0032 -0.0375 -0.0133
20 Li :fyyz -0.0000 -0.0006 0.0035 0.0038 -0.0032 -0.0375 -0.0133
21 Li :fzzz 0.0000 0.0018 0.0100 -0.0106 0.0048 0.0292 0.0223
22 Li :fxxz 0.0000 0.0002 0.0020 -0.0001 -0.0079 -0.0886 -0.0437
23 Li :fyyz 0.0000 0.0002 0.0020 -0.0001 -0.0079 -0.0886 -0.0437
24 Li :fzzz -0.0000 -0.0002 0.0034 0.0048 -0.0117 -0.1030 -0.0563
25 Li :g500 -0.0000 -0.0004 0.0003 -0.0003 -0.0072 -0.0091 -0.0135
26 Li :g500 -0.0000 -0.0007 0.0006 -0.0007 -0.0144 -0.0181 -0.0269
27 Li :g500 -0.0000 -0.0007 0.0014 0.0003 -0.0037 0.0316 -0.0188
28 Li :g500 -0.0000 -0.0004 0.0003 -0.0003 -0.0072 -0.0091 -0.0135
29 Li :g500 -0.0000 -0.0007 0.0014 0.0003 -0.0037 0.0316 -0.0188
30 Li :g500 0.0000 0.0001 0.0025 -0.0015 0.0052 0.0527 0.0016
31 F :s -1.0018 0.0012 -0.0083 -0.0012 0.0008 0.0027 0.0025
32 F :s -0.0073 -0.0621 0.9384 0.0534 -0.0202 0.0493 0.0328
33 F :s -0.0002 0.0016 0.0042 0.0145 -0.0120 -0.0357 -0.0332
34 F :s 0.0025 0.0002 -0.0079 -0.0057 -0.0226 -0.0326 -0.0404
35 F :s 0.0041 -0.0183 -0.0499 0.0864 0.0659 -0.2680 0.0266
36 F :pz 0.0013 0.0364 -0.0416 0.9502 0.0043 0.0235 -0.0073
37 F :pz -0.0007 -0.0033 0.0037 0.0035 -0.0109 -0.0754 -0.0431
38 F :pz -0.0005 0.0120 -0.0084 -0.0638 0.0481 0.3224 0.1838
39 F :pz -0.0005 0.0005 0.0133 0.0243 -0.0161 0.0943 0.0156
46 F :dxx -0.0003 0.0009 0.0044 0.0093 -0.0122 -0.0314 -0.0324
47 F :dyy -0.0003 0.0009 0.0044 0.0093 -0.0122 -0.0314 -0.0324
48 F :dzz -0.0003 -0.0032 0.0117 -0.0007 -0.0123 -0.0429 -0.0330
52 F :fxxz 0.0000 -0.0014 0.0009 0.0057 -0.0049 -0.0311 -0.0176
53 F :fyyz 0.0000 -0.0014 0.0009 0.0057 -0.0049 -0.0311 -0.0176
54 F :fzzz 0.0000 -0.0005 -0.0006 0.0084 -0.0047 -0.0306 -0.0179
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0591 -0.0000 0.0538 0.0036 0.0933 0.0760 0.2332
2 Li :s 0.0967 -0.0000 0.2634 -0.0821 0.0473 -0.0667 0.5140
3 Li :s 26.8675 -0.0000 61.2464 -0.7334 47.4739 40.4853 -39.1077
4 Li :s -49.7981 0.0000-103.5961 4.1818 -88.1581 -76.1787 54.5501
5 Li :s 3.6710 -0.0000 6.6640 -0.0721 4.4129 3.5400 -2.6426
6 Li :pz 0.0050 -0.0000 -0.0508 -0.0098 0.0882 0.0147 -0.0502
7 Li :pz -2.2738 0.0000 0.8778 2.5553 -4.4706 -4.1852 -10.8140
8 Li :pz -1.8205 0.0000 0.9429 -2.2299 -1.8377 0.8092 -1.5262
9 Li :pz 0.9162 0.0000 -0.3712 0.8120 0.5450 -0.2414 0.4236
10 Li :dxx -0.1464 0.4100 0.0005 0.2780 -0.0769 0.3760 -0.1223
11 Li :dyy -0.1464 -0.4100 0.0005 0.2780 -0.0769 0.3760 -0.1223
12 Li :dzz -0.1675 0.0000 0.0238 -0.3895 -0.2940 -0.7907 -1.9027
13 Li :dxx 1.0066 -1.8409 -0.0834 -1.4337 1.1396 -1.3871 1.6229
14 Li :dyy 1.0066 1.8409 -0.0834 -1.4337 1.1396 -1.3871 1.6229
15 Li :dzz -0.4153 0.0000 0.7289 2.0037 -1.3507 2.2831 3.1345
16 Li :dxx 5.4019 0.9108 12.1992 -0.1598 10.7175 9.9645 -6.6785
17 Li :dyy 5.4019 -0.9108 12.1992 -0.1598 10.7175 9.9645 -6.6785
18 Li :dzz 6.3154 -0.0000 11.6995 -1.5129 11.4729 9.1201 -6.8550
19 Li :fxxz 0.1108 0.0139 -0.0556 -0.0035 0.2257 0.0217 0.2861
20 Li :fyyz 0.1108 -0.0139 -0.0556 -0.0035 0.2257 0.0217 0.2861
21 Li :fzzz -0.0517 -0.0000 0.0499 -0.0476 -0.1235 -0.0322 -0.2889
22 Li :fxxz 0.3055 -0.0410 -0.1955 -0.1277 0.6574 0.5042 1.5227
23 Li :fyyz 0.3055 0.0410 -0.1955 -0.1277 0.6574 0.5042 1.5227
24 Li :fzzz 0.2657 -0.0000 -0.1704 0.1296 0.5801 -0.1345 0.6804
25 Li :g500 -0.0472 0.1400 0.0208 0.0895 -0.0311 0.1474 -0.0431
26 Li :g500 -0.0945 -0.0000 0.0416 0.1791 -0.0621 0.2947 -0.0863
27 Li :g500 -0.0154 0.1403 -0.0047 -0.0276 0.0542 -0.0774 -0.3914
28 Li :g500 -0.0472 -0.1400 0.0208 0.0895 -0.0311 0.1474 -0.0431
29 Li :g500 -0.0154 -0.1403 -0.0047 -0.0276 0.0542 -0.0774 -0.3914
30 Li :g500 0.0027 -0.0000 -0.0041 -0.1159 0.0226 -0.2717 -0.5062
31 F :s 0.0024 -0.0000 0.0014 -0.0186 0.0033 0.0261 0.0237
32 F :s 0.0776 -0.0000 -0.0083 0.0443 -0.1125 0.1605 0.0567
33 F :s -0.0202 0.0000 -0.0209 0.2649 -0.0502 -0.3311 -0.2980
34 F :s -0.1735 0.0000 0.0391 0.5998 -0.3890 -0.7732 -1.1111
35 F :s 2.4650 -0.0000 -1.1232 -3.7887 5.1420 6.8858 13.5074
36 F :pz -0.0403 0.0000 0.0619 0.1000 0.0348 -0.0341 0.1322
37 F :pz 0.1406 -0.0000 -0.0929 0.1630 0.2795 -0.0325 0.4276
38 F :pz -0.5754 0.0000 0.3870 -0.7241 -1.1574 0.1351 -1.8073
39 F :pz -0.6190 0.0000 0.3078 0.8562 -1.3123 -1.2011 -2.7638
42 F :dzz -0.0013 0.0000 -0.0005 0.0078 -0.0033 -0.0090 -0.0102
43 F :dxx -0.0030 0.0002 -0.0009 0.0201 -0.0057 -0.0239 -0.0222
44 F :dyy -0.0030 -0.0002 -0.0009 0.0201 -0.0057 -0.0239 -0.0222
45 F :dzz 0.0015 -0.0000 -0.0029 0.0184 0.0009 -0.0259 -0.0213
46 F :dxx -0.0581 0.0010 -0.0043 0.2974 -0.1197 -0.3634 -0.4023
47 F :dyy -0.0581 -0.0010 -0.0043 0.2974 -0.1197 -0.3634 -0.4023
48 F :dzz 0.0013 0.0000 -0.0273 0.2816 -0.0149 -0.3778 -0.3321
52 F :fxxz 0.0527 0.0002 -0.0365 0.0728 0.1052 -0.0094 0.1723
53 F :fyyz 0.0527 -0.0002 -0.0365 0.0728 0.1052 -0.0094 0.1723
54 F :fzzz 0.0505 -0.0000 -0.0352 0.0732 0.1029 -0.0123 0.1685
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0470 -0.0066 0.0509 0.0040 -0.0920 -0.0067 0.0000
2 Li :px -0.0447 -0.1656 -0.3793 -0.2886 -1.5991 -0.0363 0.0000
3 Li :px -0.0269 0.6212 2.1745 1.1442 2.5499 0.1394 -0.0000
4 Li :px 0.0036 -1.3281 -1.2441 -0.4508 -0.8559 -0.0453 -0.0000
5 Li :dxz -0.0258 0.0984 -0.2154 0.8941 -0.4185 1.0276 0.0000
6 Li :dxz 0.0025 -0.4144 0.9469 -3.9854 2.0788 -4.7510 0.0000
7 Li :dxz -0.0258 0.2099 -0.6032 1.7778 -0.5714 1.1399 -0.0000
8 Li :fxxx 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 -0.0828
9 Li :fxyy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 0.2484
10 Li :fxzz -0.0088 0.0144 0.0331 0.0706 0.0757 -0.2046 0.0000
11 Li :fxxx 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 0.2635
12 Li :fxyy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 -0.7906
13 Li :fxzz -0.0019 -0.0290 -0.0667 -0.1764 -0.1775 0.8133 -0.0000
14 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 -0.0067
15 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 0.0202
16 Li :g500 -0.0023 0.0330 -0.0716 0.3038 -0.1497 0.3874 -0.0000
17 F :px -0.9119 0.0556 -0.1027 -0.1618 0.1574 0.0402 0.0000
18 F :px 0.0067 0.0076 0.0053 0.0410 0.0181 -0.1405 -0.0000
19 F :px 0.0070 -0.0337 -0.0236 -0.1617 -0.0855 0.5861 0.0000
20 F :px -0.0406 0.0168 -0.0243 0.0299 0.0735 -0.6359 -0.0000
23 F :dxz 0.0126 0.0034 0.0037 0.0280 0.0180 -0.0455 0.0000
27 F :fxxx -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 0.0007
28 F :fxyy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 -0.0020
29 F :fxzz -0.0040 0.0038 0.0019 0.0155 0.0087 -0.0476 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0048 0.3359 0.0136 -0.0912
2 Li :px -1.0863 0.2282 -2.3890 1.3695
3 Li :px 0.7790 2.2121 0.1549 -0.1030
4 Li :px -0.2038 -0.5990 -0.0319 0.0180
5 Li :dxz 1.8881 -0.4593 -1.4384 -2.4431
6 Li :dxz -8.7564 2.0862 3.1973 10.6297
7 Li :dxz 1.2939 -0.2391 -0.8435 -1.0158
8 Li :fxxx -0.0258 0.1738 0.0715 -0.1164
9 Li :fxyy -0.0258 0.1738 0.0715 -0.1164
10 Li :fxzz 0.2716 0.1776 -0.2104 0.5066
11 Li :fxxx 0.0840 -0.5176 0.1825 -0.0377
12 Li :fxyy 0.0840 -0.5176 0.1825 -0.0377
13 Li :fxzz -0.9741 -0.2907 -0.6660 0.1717
14 Li :g500 0.6219 -0.1612 -0.4549 -0.9019
15 Li :g500 0.6219 -0.1612 -0.4549 -0.9019
16 Li :g500 0.6175 -0.1426 -0.5554 -0.8595
17 F :px 0.3053 -0.1049 -0.2015 0.3468
18 F :px 0.3501 -0.0317 0.6361 -0.5327
19 F :px -1.4857 0.1361 -2.8611 2.4129
20 F :px 1.7168 -0.5397 4.4117 -2.9577
22 F :dxz 0.0053 -0.0027 -0.0037 0.0203
23 F :dxz 0.0447 0.0202 -0.1468 0.2077
24 F :fxxx 0.0045 -0.0006 0.0114 -0.0103
25 F :fxyy 0.0045 -0.0006 0.0114 -0.0103
26 F :fxzz 0.0050 -0.0006 0.0118 -0.0073
27 F :fxxx 0.1476 -0.0150 0.2894 -0.2395
28 F :fxyy 0.1476 -0.0150 0.2894 -0.2395
29 F :fxzz 0.1467 -0.0118 0.2878 -0.2581
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0470 -0.0066 0.0509 0.0040 -0.0920 -0.0067 0.0000
2 Li :py -0.0447 -0.1656 -0.3793 -0.2886 -1.5991 -0.0363 0.0000
3 Li :py -0.0269 0.6212 2.1745 1.1442 2.5499 0.1394 -0.0000
4 Li :py 0.0036 -1.3281 -1.2441 -0.4508 -0.8559 -0.0453 -0.0000
5 Li :dyz -0.0258 0.0984 -0.2154 0.8941 -0.4185 1.0276 0.0000
6 Li :dyz 0.0025 -0.4144 0.9469 -3.9854 2.0788 -4.7510 0.0000
7 Li :dyz -0.0258 0.2099 -0.6032 1.7778 -0.5714 1.1399 -0.0000
8 Li :fxxy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 0.2484
9 Li :fyyy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 -0.0828
10 Li :fyzz -0.0088 0.0144 0.0331 0.0706 0.0757 -0.2046 0.0000
11 Li :fxxy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 -0.7906
12 Li :fyyy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 0.2635
13 Li :fyzz -0.0019 -0.0290 -0.0667 -0.1764 -0.1775 0.8133 -0.0000
14 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 0.0202
15 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 -0.0067
16 Li :g500 -0.0023 0.0330 -0.0716 0.3038 -0.1497 0.3874 0.0000
17 F :py -0.9119 0.0556 -0.1027 -0.1618 0.1574 0.0402 0.0000
18 F :py 0.0067 0.0076 0.0053 0.0410 0.0181 -0.1405 -0.0000
19 F :py 0.0070 -0.0337 -0.0236 -0.1617 -0.0855 0.5861 -0.0000
20 F :py -0.0406 0.0168 -0.0243 0.0299 0.0735 -0.6359 -0.0000
23 F :dyz 0.0126 0.0034 0.0037 0.0280 0.0180 -0.0455 0.0000
27 F :fxxy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 -0.0020
28 F :fyyy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 0.0007
29 F :fyzz -0.0040 0.0038 0.0019 0.0155 0.0087 -0.0476 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0048 0.3359 0.0136 -0.0912
2 Li :py -1.0863 0.2282 -2.3890 1.3695
3 Li :py 0.7790 2.2121 0.1549 -0.1030
4 Li :py -0.2038 -0.5990 -0.0319 0.0180
5 Li :dyz 1.8881 -0.4593 -1.4384 -2.4431
6 Li :dyz -8.7564 2.0862 3.1973 10.6297
7 Li :dyz 1.2939 -0.2391 -0.8435 -1.0158
8 Li :fxxy -0.0258 0.1738 0.0715 -0.1164
9 Li :fyyy -0.0258 0.1738 0.0715 -0.1164
10 Li :fyzz 0.2716 0.1776 -0.2104 0.5066
11 Li :fxxy 0.0840 -0.5176 0.1825 -0.0377
12 Li :fyyy 0.0840 -0.5176 0.1825 -0.0377
13 Li :fyzz -0.9741 -0.2907 -0.6660 0.1717
14 Li :g500 0.6219 -0.1612 -0.4549 -0.9019
15 Li :g500 0.6219 -0.1612 -0.4549 -0.9019
16 Li :g500 0.6175 -0.1426 -0.5554 -0.8595
17 F :py 0.3053 -0.1049 -0.2015 0.3468
18 F :py 0.3501 -0.0317 0.6361 -0.5327
19 F :py -1.4857 0.1361 -2.8611 2.4129
20 F :py 1.7168 -0.5397 4.4117 -2.9577
22 F :dyz 0.0053 -0.0027 -0.0037 0.0203
23 F :dyz 0.0447 0.0202 -0.1468 0.2077
24 F :fxxy 0.0045 -0.0006 0.0114 -0.0103
25 F :fyyy 0.0045 -0.0006 0.0114 -0.0103
26 F :fyzz 0.0050 -0.0006 0.0118 -0.0073
27 F :fxxy 0.1476 -0.0150 0.2894 -0.2395
28 F :fyyy 0.1476 -0.0150 0.2894 -0.2395
29 F :fyzz 0.1467 -0.0118 0.2878 -0.2581
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8200 1.6982 -0.8177 -3.0846 -0.1008 -0.0000 0.1775
2 Li :dxy -3.6819 -7.8378 3.8245 11.5180 0.4811 0.0000 -0.6118
3 Li :dxy 1.8216 1.6528 -0.7442 -1.4387 -0.0585 -0.0000 0.0656
4 Li :fxyz 0.0278 -0.1677 -0.3782 0.1134 0.0534 -0.0000 1.5742
5 Li :fxyz -0.0819 0.5969 1.1393 -0.0562 0.0279 0.0000 -1.0318
6 Li :g500 0.2800 0.5931 -0.2816 -1.0733 -0.1591 -0.2887 0.0598
7 Li :g500 0.2800 0.5931 -0.2816 -1.0733 -0.1591 0.2887 0.0598
8 Li :g500 0.2806 0.5793 -0.3178 -1.1032 0.6429 -0.0000 0.0434
9 F :dxy 0.0004 -0.0006 0.0010 -0.0022 0.0112 0.0000 0.0075
11 F :dxy 0.0019 -0.0015 0.0364 -0.0058 -0.1253 -0.0000 0.0474
13 F :fxyz 0.0004 -0.0058 -0.0137 0.0041 0.0384 -0.0000 0.0242
Orbital 8 9 10
1 Li :dxy 0.8265 -0.3110 0.1883
2 Li :dxy -9.8867 0.1570 0.2163
3 Li :dxy 0.9529 0.0005 -0.0120
4 Li :fxyz 0.0568 -0.7998 0.3482
5 Li :fxyz -0.0098 0.1649 -0.2155
6 Li :g500 1.0893 0.0356 -0.0435
7 Li :g500 1.0893 0.0356 -0.0435
8 Li :g500 1.1242 -0.4519 0.0244
9 F :dxy -0.0001 -0.0022 -0.0382
10 F :dxy -0.0102 0.1514 -0.0282
11 F :dxy -0.0928 1.4729 -0.0340
12 F :fxyz 0.0008 0.0007 -0.0918
13 F :fxyz 0.0040 0.0075 1.0533
14 F :g500 0.0018 -0.0312 -0.0255
15 F :g500 0.0018 -0.0312 -0.0255
16 F :g500 0.0021 -0.0302 -0.0276
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 -26.1213
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4001
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 : -107.2678875050955298
Iter. 1: Coupled cluster CC2 energy : -107.2677654299750003
Iter. 2: Coupled cluster CC2 energy : -107.2705629465948505
Iter. 3: Coupled cluster CC2 energy : -107.2714491359184734
Iter. 4: Coupled cluster CC2 energy : -107.2713205129761320
Iter. 5: Coupled cluster CC2 energy : -107.2713095480738303
Iter. 6: Coupled cluster CC2 energy : -107.2713282152254664
Iter. 7: Coupled cluster CC2 energy : -107.2713303537014582
Iter. 8: Coupled cluster CC2 energy : -107.2713292553462168
Iter. 9: Coupled cluster CC2 energy : -107.2713292143596817
Iter. 10: Coupled cluster CC2 energy : -107.2713291403745188
Iter. 11: Coupled cluster CC2 energy : -107.2713291168187766
Iter. 12: Coupled cluster CC2 energy : -107.2713291299374987
Iter. 13: Coupled cluster CC2 energy : -107.2713291316066915
CC2 energy converged to within 0.10D-07 is -107.271329131607
Final 2-norm of the CC vector function: 3.48768073D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9656180119
Total MP2 energy: -107.2678875051
Total CC2 energy: -107.2713291316
+--------------------------------------------+
! 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 0.2433115027 6.6208427830
2 0.3138811697 8.5411411058
3 0.3202112795 8.7133921550
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.028017628893636
@@ 1 2 -106.957447961876468
@@ 1 3 -106.951117852099728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4326 %
Double Excitation Contribution : 7.5674 %
||T1||/||T2|| : 3.4949
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 | | 0.799436 |
| 1 1 | 3 2 | 59 | | -0.435710 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.058418 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.061490 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.058418 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.061490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.192284
Printed all double excitations greater than 0.055018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8354 %
Double Excitation Contribution : 7.1646 %
||T1||/||T2|| : 3.5996
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 | | -0.573859 |
| 2 2 | 2 1 | 114 | | 0.325433 |
| 3 3 | 1 1 | 144 | | 0.573859 |
| 3 3 | 2 1 | 145 | | -0.325433 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.054516 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.054516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.192702
Printed all double excitations greater than 0.053534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0190 %
Double Excitation Contribution : 7.9810 %
||T1||/||T2|| : 3.3955
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 | | 0.300848 |
| 2 2 | 1 1 | 113 | | 0.563286 |
| 2 2 | 2 1 | 114 | | -0.266812 |
| 3 3 | 1 1 | 144 | | 0.563286 |
| 3 3 | 2 1 | 145 | | -0.266812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.019972 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | 0.017430 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.014981 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.014492 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | 0.016665 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011802 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012518 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014288 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.015016 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.015070 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.022298 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.017434 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.024100 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | 7439 | -0.013404 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.012130 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.025238 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.014150 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.025959 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.022188 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.011668 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.022676 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.025122 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.014009 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | -0.013922 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.011802 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.012518 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.014288 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.015016 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.015070 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.022298 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.017434 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.024100 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | 11686 | -0.013404 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.012130 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.025238 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.014150 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.025959 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.022188 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.011668 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.022676 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.025122 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.014009 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.013922 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.026913 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.051998 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.051524 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.041586 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.047616 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.013778 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.020349 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.027219 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013865 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016359 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013619 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.018645 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.023696 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.022941 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.019569 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.011776 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.046374 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.044554 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.044272 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.035664 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.041521 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.011711 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017601 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.023699 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.012114 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.014978 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.012016 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.044554 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.031322 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.019854 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.019140 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.016837 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.044272 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.019854 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.035664 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.019140 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.041521 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.016837 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.011711 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.017601 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.023699 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.012114 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.014978 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.012016 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.026913 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.051998 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051524 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.041586 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.047616 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.013778 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.020349 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.027219 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013865 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016359 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013619 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.018645 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.023696 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.022941 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.019569 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.011776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.011300
--------------------------
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 0.2425661402 6.6005604363
2 0.3082561178 8.3880756558
3 0.3122144583 8.4957875797
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.028762991442235
@@ 1 2 -106.963073013833068
@@ 1 3 -106.959114673344544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9481 %
Double Excitation Contribution (+/-): 1.1116 % / 1.9403 %
||T1||/||T2|| : 5.6362
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 | | 0.813630 |
| 1 1 | 3 2 | 59 | | -0.446154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009369 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.008560 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008578 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008997 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010377 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010595 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.012864 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.008156 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.010855 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022017 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.011491 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.020897 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019571 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.009503 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.007181 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020253 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021033 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013926 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007348 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.012417 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010821 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.010374 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.010141 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011049 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010778 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008175 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014314 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.016504 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022530 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025975 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.026990 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.029685 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.024055 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.027047 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.028398 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.031264 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.009605 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.010178 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.010528 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.011015 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.017019 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.018076 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.008890 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009278 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.011492 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.013101 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.007931 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.007570 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.007591 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008572 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.007305 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008356 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011355 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.013805 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.013251 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.014760 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.013063 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.015197 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014572 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.016119 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009167 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009698 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007087 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014314 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.016504 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022530 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025975 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.026990 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.029685 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.024055 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.027047 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.028398 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.031264 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.009605 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.010178 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.010528 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.011015 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.017019 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.018076 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.008890 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009278 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.011492 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.013101 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.007931 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.007570 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.007591 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008572 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.007305 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008356 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011355 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.013805 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.013251 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.014760 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.013063 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.015197 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014572 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.016119 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009167 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009698 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.196924
Printed all double excitations greater than 0.006988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6019 %
Double Excitation Contribution (+/-): 0.9513 % / 1.4468 %
||T1||/||T2|| : 6.3797
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 | | 0.559232 |
| 2 2 | 2 1 | 114 | | -0.351589 |
| 3 3 | 1 1 | 144 | | 0.559232 |
| 3 3 | 2 1 | 145 | | -0.351589 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006989 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | -0.006941 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.007363 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006506 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006263 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.012576 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.013145 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.006689 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006331 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006322 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.006683 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.011995 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.012643 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.006342 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.006661 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010056 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010790 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010551 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011096 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006420 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006701 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011611 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012243 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006394 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006764 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | -0.006528 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.006904 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.006408 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.006824 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006989 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | -0.006941 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.007363 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006506 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006263 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.012576 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.013145 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006689 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006331 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.006322 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006683 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.011995 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.012643 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | -0.006342 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | 0.006661 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010056 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.010790 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010551 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011096 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006420 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006701 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011611 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012243 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006394 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.006764 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | -0.006528 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.006904 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | -0.006408 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.006824 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012391 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021302 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017855 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023680 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.006935 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010088 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013825 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007091 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008426 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006843 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009267 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009114 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013531 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008472 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020581 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021102 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.010745 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020683 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.018504 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.016703 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.015411 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018987 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.020638 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007872 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008699 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010715 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.012030 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.006936 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007672 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021102 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.010745 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017897 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.012678 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008026 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.011897 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007837 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010514 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011684 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007334 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.020683 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.018504 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.012678 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008026 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.007564 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.016703 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.015411 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.011897 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007837 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018987 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020638 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010514 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011684 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007872 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008699 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010715 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.012030 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007334 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.006936 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007672 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.012391 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.021302 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.017855 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023680 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.006935 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010088 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013825 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007091 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008426 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006843 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009267 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009114 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013531 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.006194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4493 %
Double Excitation Contribution (+/-): 0.7517 % / 1.7990 %
||T1||/||T2|| : 6.1811
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 | | 0.578052 |
| 2 2 | 2 1 | 114 | | -0.340371 |
| 3 3 | 1 1 | 144 | | -0.578052 |
| 3 3 | 2 1 | 145 | | 0.340371 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006391 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.007282 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | -0.007205 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.007640 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006461 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006831 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.012852 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014052 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006655 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006505 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.006935 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.012353 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.013240 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.006595 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010475 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011253 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010927 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011550 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006581 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.012036 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012726 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006584 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | -0.006782 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.007157 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.006660 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007067 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006391 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.007282 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.007205 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.007640 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.006461 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.006831 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012852 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.014052 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006655 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.006505 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.006935 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.012353 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.013240 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006595 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.010475 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.011253 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010927 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011550 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006581 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.012036 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012726 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006584 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | 0.006782 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.007157 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | 0.006660 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.007067 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013346 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.022566 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.018802 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024706 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007217 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010489 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014350 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007350 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008723 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.007087 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009403 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009157 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013352 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008280 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.023353 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.010792 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023612 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.018316 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.023163 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.015108 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.018749 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.020203 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021255 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.008331 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008888 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.011639 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.012030 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.007635 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007562 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010792 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023612 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.019343 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.007620 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.013343 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.007452 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.012708 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010889 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011038 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006740 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006448 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018316 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023163 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.007620 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.013343 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.007655 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015108 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.018749 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.007452 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.012708 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.020203 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021255 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010889 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011038 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008331 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.008888 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.011639 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.012030 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006740 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006448 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.007635 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007562 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.013346 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022566 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.018802 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024706 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.007217 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.010489 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014350 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007350 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008723 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007087 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.009403 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009157 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013352 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197433
Printed all double excitations greater than 0.006388
*******************************************************************************
--------------------------
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 0.2475185768 6.7353230914
2 0.3109469114 8.4612958742
3 0.3265580207 8.8860957682
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.023810554843635
@@ 2 2 -106.960382220237577
@@ 2 3 -106.944771110904327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5211 %
Double Excitation Contribution : 7.4789 %
||T1||/||T2|| : 3.5172
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 | | 0.799340 |
| 1 2 | 3 1 | 65 | | -0.432280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.060088 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.065971 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.061112 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.066322 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.056841 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.058041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.192376
Printed all double excitations greater than 0.054695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4321 %
Double Excitation Contribution : 7.5679 %
||T1||/||T2|| : 3.4948
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 | | 0.814186 |
| 2 1 | 2 2 | 33 | | -0.454309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.063412 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.064704 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.062150 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.064115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.192283
Printed all double excitations greater than 0.055020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8861 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 | |
+=============================================================================+
| 1 2 | 2 1 | 64 | | 0.836021 |
| 1 2 | 4 1 | 66 | | 0.321289 |
| 1 2 | 7 1 | 69 | | 0.224798 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | 0.055934 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.074382 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.054822 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.072166 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.063116 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.062886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.192474
Printed all double excitations greater than 0.054350
*******************************************************************************
--------------------------
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 0.2467912915 6.7155326523
2 0.3099087146 8.4330451036
3 0.3246957761 8.8354215154
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.024537840120971
@@ 2 2 -106.961420416983771
@@ 2 3 -106.946633355486270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3254 %
Double Excitation Contribution (+/-): 0.8405 % / 1.8341 %
||T1||/||T2|| : 6.0323
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 | | 0.812582 |
| 1 2 | 2 1 | 64 | | -0.206693 |
| 1 2 | 3 1 | 65 | | -0.441533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.033453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0371 %
Double Excitation Contribution (+/-): 1.0465 % / 1.9164 %
||T1||/||T2|| : 5.7228
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 | | 0.825123 |
| 2 1 | 2 2 | 33 | | -0.473035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.006977 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008887 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007177 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009123 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007145 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010765 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009448 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010581 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.008662 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.013078 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016064 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.016044 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025575 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.027149 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031598 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.022412 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025937 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.030189 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032655 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.008365 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.008773 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.011828 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.012097 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.017534 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018276 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.009085 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009284 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.011824 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.013182 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.008426 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007871 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.007694 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008544 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015595 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.017041 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023661 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025792 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028928 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031424 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023767 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025818 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029606 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032433 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008351 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.008837 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.011771 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.012134 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017130 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018243 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.008860 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009281 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011476 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.013143 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008293 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007880 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007508 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008546 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011340 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.011027 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.010526 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011154 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.011385 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007869 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.006943 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006928 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013450 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.011247 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015407 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010851 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015119 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016030 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.016908 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009941 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009953 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008268 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.006966 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011868 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.023813 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.011289 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.022395 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.020294 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.008706 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008263 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.020176 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.022115 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.013062 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007075 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.006941 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007246 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.007700 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.008590 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012488 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013833 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.014110 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.015467 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013552 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.014767 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.015252 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.016729 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009290 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009870 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007227 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.012199 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.007136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.006885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2799 %
Double Excitation Contribution (+/-): 0.8589 % / 1.8611 %
||T1||/||T2|| : 5.9803
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 | | 0.205600 |
| 1 2 | 2 1 | 64 | | 0.837831 |
| 1 2 | 4 1 | 66 | | 0.343084 |
| 1 2 | 7 1 | 69 | | 0.250047 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.034818 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032985
*******************************************************************************
--------------------------
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 0.2475185768 6.7353230914
2 0.3109469114 8.4612958742
3 0.3265580207 8.8860957682
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.023810554843664
@@ 3 2 -106.960382220237577
@@ 3 3 -106.944771110904369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5211 %
Double Excitation Contribution : 7.4789 %
||T1||/||T2|| : 3.5172
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 | | 0.799340 |
| 1 3 | 3 1 | 81 | | -0.432280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.056841 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.058041 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.060088 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.065971 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.061112 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.066322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.192376
Printed all double excitations greater than 0.054695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4321 %
Double Excitation Contribution : 7.5679 %
||T1||/||T2|| : 3.4948
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 | | 0.814186 |
| 3 1 | 2 2 | 33 | | -0.454309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.062150 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.064115 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.063412 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.064704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.192283
Printed all double excitations greater than 0.055020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8861 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 | |
+=============================================================================+
| 1 3 | 2 1 | 80 | | 0.836021 |
| 1 3 | 4 1 | 82 | | 0.321289 |
| 1 3 | 7 1 | 85 | | 0.224798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.063116 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.062886 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | 0.055934 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.074382 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.054822 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.072166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.192474
Printed all double excitations greater than 0.054350
*******************************************************************************
--------------------------
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 0.2467912915 6.7155326523
2 0.3099087146 8.4330451036
3 0.3246957761 8.8354215154
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.024537840120985
@@ 3 2 -106.961420416983771
@@ 3 3 -106.946633355486313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3254 %
Double Excitation Contribution (+/-): 0.8405 % / 1.8341 %
||T1||/||T2|| : 6.0323
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 | | 0.812582 |
| 1 3 | 2 1 | 80 | | -0.206693 |
| 1 3 | 3 1 | 81 | | -0.441533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.033453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0371 %
Double Excitation Contribution (+/-): 1.0465 % / 1.9164 %
||T1||/||T2|| : 5.7228
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 | | 0.825123 |
| 3 1 | 2 2 | 33 | | -0.473035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.006977 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008887 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007177 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009123 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007145 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010765 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009448 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010581 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.008662 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.013078 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.017041 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025792 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031424 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025818 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032433 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.008837 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.012134 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018243 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009281 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.013143 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007880 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008546 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016064 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016044 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025575 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027149 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031598 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.022412 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025937 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.030189 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032655 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008365 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.008773 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.011828 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.012097 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017534 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018276 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.009085 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009284 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011824 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.013182 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008426 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007871 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007694 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008544 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011340 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.011027 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.010526 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011154 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.011385 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007869 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.006943 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008590 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013833 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015467 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014767 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.016729 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009870 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008268 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007227 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.006966 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011868 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.023813 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.011289 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.022395 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.020294 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.008706 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008263 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.020176 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.022115 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.013062 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.012199 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.007136 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007075 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.006928 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013450 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.011247 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.015407 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010851 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015119 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016030 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.016908 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009941 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009953 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.006941 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007246 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.029606 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.008351 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.011771 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.017130 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.008860 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.011476 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.008293 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.007508 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.007700 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012488 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.014110 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013552 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.015252 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009290 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015595 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023661 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.028928 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.023767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.006885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2799 %
Double Excitation Contribution (+/-): 0.8589 % / 1.8611 %
||T1||/||T2|| : 5.9803
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 | | 0.205600 |
| 1 3 | 2 1 | 80 | | 0.837831 |
| 1 3 | 4 1 | 82 | | 0.343084 |
| 1 3 | 7 1 | 85 | | 0.250047 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.034818 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032985
*******************************************************************************
--------------------------
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. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138814293 8.5411481691
2 0.3150856025 8.5739153891
3 0.3804946724 10.3537867199
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.957447702303455
@@ 4 2 -106.956243529089818
@@ 4 3 -106.890834459230817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5725 %
Double Excitation Contribution : 7.4275 %
||T1||/||T2|| : 3.5304
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 | | 0.573066 |
| 2 3 | 2 1 | 65 | | -0.324978 |
| 3 2 | 1 1 | 33 | | 0.573029 |
| 3 2 | 2 1 | 34 | | -0.324958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011224 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011927 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025300 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.014212 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.014038 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016137 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023002 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.024436 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023130 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012700 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014467 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.015179 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028451 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.041156 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.049141 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040315 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048473 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.014312 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.020682 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027904 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014235 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016764 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013848 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024797 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014966 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014864 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021271 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021637 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021240 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013597 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.027976 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013793 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.026344 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022384 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011619 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022957 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025577 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036712 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043556 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035468 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042918 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012052 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017771 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024398 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012437 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.015427 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012194 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012769 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.012648 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.011447 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012631 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012624 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021970 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013168 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013599 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.027978 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.013794 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.026345 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.028452 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.041159 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.049145 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.040318 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048475 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.014312 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.020683 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027907 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014236 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016766 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013849 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012770 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.012649 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.011448 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012632 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.012625 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023003 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024438 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023132 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024799 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014967 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022385 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011620 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.022959 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.025302 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.014213 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.014039 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014864 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011224 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011928 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012701 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014469 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.015181 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025578 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036715 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043559 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035470 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042919 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.012052 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017773 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.024400 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012438 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015429 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012195 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021272 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021638 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021241 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021972 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013169 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.016136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192429
Printed all double excitations greater than 0.010901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7934 %
Double Excitation Contribution : 7.2066 %
||T1||/||T2|| : 3.5883
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 | | -0.576100 |
| 2 3 | 2 1 | 65 | | 0.322063 |
| 3 2 | 1 1 | 33 | | 0.576248 |
| 3 2 | 2 1 | 34 | | -0.322148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011293 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011998 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025459 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.014294 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.014119 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.010928 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020210 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.023279 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.022261 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012778 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014554 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.015269 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025310 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039732 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.048868 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040132 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048680 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.014336 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.020813 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028048 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014311 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016855 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013927 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024409 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014786 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014145 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020210 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021226 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.020633 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013689 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.028173 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013880 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.026519 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022527 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011699 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023100 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025309 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036514 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043642 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035593 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043315 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012220 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017946 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024641 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012577 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.015609 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012299 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012649 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.012527 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.011343 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012523 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012503 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021973 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013161 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013687 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.028167 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.013877 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.026513 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.025299 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.039721 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.048857 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040123 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048667 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.014332 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.020807 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028040 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.014307 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016851 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013924 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.012647 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.012525 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.011340 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012520 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012499 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.020203 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.023273 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022256 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.024404 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014781 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.022520 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011696 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023093 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.025452 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.014290 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.014116 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.014140 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.011290 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011995 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012775 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014551 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.015266 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.025300 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.036504 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.043632 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.035585 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043303 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.012217 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.017941 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024634 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012574 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.015605 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012296 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020203 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.021220 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020629 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021969 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013157 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.010923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.010738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3046 %
Double Excitation Contribution : 7.6954 %
||T1||/||T2|| : 3.4633
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 | | 0.342003 |
| 2 3 | 2 1 | 65 | | 0.555056 |
| 3 2 | 1 1 | 33 | | 0.342121 |
| 3 2 | 2 1 | 34 | | 0.555260 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016723 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011425 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.012060 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.013977 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.014542 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.023525 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.041337 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.045722 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.040314 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013362 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.011853 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.012613 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018936 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023914 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032980 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.023877 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.031596 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014339 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017617 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.045937 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.014918 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.019135 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026962 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013711 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.016119 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.013129 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.020785 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.037309 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.040245 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.036136 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012994 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.019778 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.017962 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014609 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.014260 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016834 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020483 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029217 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.020231 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.027946 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012641 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015385 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012657 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.025887 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013625 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.024676 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021262 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.022433 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.023844 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.014408 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.013791 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.040562 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013017 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.016275 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.023707 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011973 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.014807 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.011544 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.013208 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.019768 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.017960 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018939 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023902 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032962 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.023868 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.031592 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014333 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017607 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012651 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.025875 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013619 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.024665 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021253 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.022424 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.023835 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.014403 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.041324 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.045702 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.040296 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.045920 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.014912 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.019127 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026951 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013706 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.016113 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.013124 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.014607 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.014254 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016714 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011421 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.012055 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.013972 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.013787 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.020783 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.012610 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012991 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016837 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020473 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029202 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.020224 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.027943 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012636 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015377 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.014537 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.037296 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.040227 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.036119 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.040546 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013012 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.016269 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.023698 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011968 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.014802 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.011540 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.023521 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.013207 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013359 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.011851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.192151
Printed all double excitations greater than 0.011096
*******************************************************************************
--------------------------
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. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3122122366 8.4957271251
2 0.3148087423 8.5663816403
3 0.3795927478 10.3292441029
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.959116895009132
@@ 4 2 -106.956520389271290
@@ 4 3 -106.891736383837269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4493 %
Double Excitation Contribution (+/-): 0.7517 % / 1.7990 %
||T1||/||T2|| : 6.1811
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 | | 0.578041 |
| 2 3 | 2 1 | 65 | | -0.340434 |
| 3 2 | 1 1 | 33 | | 0.578013 |
| 3 2 | 2 1 | 34 | | -0.340413 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.012034 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012723 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.006780 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.007156 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.006659 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007066 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010129 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012109 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011431 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006390 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007280 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | -0.007204 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.007639 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012396 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019591 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024266 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019994 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024380 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007224 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010422 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014072 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007191 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008478 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006982 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012938 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007836 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009218 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007624 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010642 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007455 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010439 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006460 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006830 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012851 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.014052 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006505 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006936 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.012354 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.013241 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010475 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011253 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010926 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011549 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010951 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010787 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017358 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018315 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021457 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015109 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017557 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020203 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021584 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008330 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008953 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011637 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012304 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007634 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007803 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006656 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.006596 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006582 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006586 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010891 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011458 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006741 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006894 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006460 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006831 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.012852 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.014052 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.006505 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006936 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.012354 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.013241 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012397 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019593 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024267 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019995 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024380 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007224 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010423 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014073 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007192 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008479 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006982 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.006656 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.006597 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006583 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006586 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010130 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012110 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011432 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012940 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007837 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010476 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011254 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010927 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011550 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.012035 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012725 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | -0.006781 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.007156 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | -0.006659 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.007066 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010788 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018316 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007624 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015109 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007455 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008331 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011638 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006742 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006390 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007281 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.007204 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.007639 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010952 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017359 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021458 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017558 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021585 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008954 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.012305 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007804 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009218 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010643 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010440 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011460 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006895 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.020204 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010892 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197433
Printed all double excitations greater than 0.006388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3197 %
Double Excitation Contribution (+/-): 0.7836 % / 1.8966 %
||T1||/||T2|| : 6.0258
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 | | -0.589183 |
| 2 3 | 2 1 | 65 | | 0.330668 |
| 3 2 | 1 1 | 33 | | 0.589207 |
| 3 2 | 2 1 | 34 | | -0.330680 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.012309 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013012 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.006921 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.007306 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.006801 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007217 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007897 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011244 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012316 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011542 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007439 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | -0.007358 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.007805 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014411 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020949 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025179 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020687 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024996 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007409 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010669 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014398 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007354 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008666 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007137 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012712 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007667 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009489 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007747 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010519 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007660 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010461 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006622 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006996 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.013163 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.014398 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006660 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007094 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.012651 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.013553 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010713 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011513 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011170 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011806 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011452 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011410 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.018015 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019164 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022098 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015757 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018017 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020970 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022022 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008529 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009139 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011972 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012532 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007864 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007927 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010991 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011087 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006717 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006672 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.006622 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006996 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013163 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014397 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006660 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007094 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.012651 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.013553 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014409 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020948 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.025178 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020687 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024995 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.007409 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.010668 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014398 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007353 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008666 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007137 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011243 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012315 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011542 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012712 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007667 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010713 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.011512 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011169 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011806 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.012308 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013011 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | 0.006921 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.007306 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.006801 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.007217 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011410 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019163 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007747 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015756 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007660 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008528 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011971 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006717 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007439 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.007358 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.007805 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011451 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.018014 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022098 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018016 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022021 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.009139 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012531 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007927 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009489 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.010518 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010461 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011087 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006672 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007897 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020969 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010992 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.006549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1481 %
Double Excitation Contribution (+/-): 0.8883 % / 1.9636 %
||T1||/||T2|| : 5.8365
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 | | 0.365423 |
| 2 3 | 2 1 | 65 | | 0.557992 |
| 3 2 | 1 1 | 33 | | 0.365243 |
| 3 2 | 2 1 | 34 | | 0.557731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008445 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008914 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.006999 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (+) 23722 | -0.006877 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | 0.007286 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013405 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017839 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.022846 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.019140 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008918 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014652 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017589 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013378 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016870 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007618 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009404 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023004 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007373 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.009600 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013490 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006929 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.008149 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012028 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015812 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.018410 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.020097 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.011594 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.017040 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009665 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010525 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.008978 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.009567 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007285 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007800 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007206 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007629 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007802 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.021375 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012836 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.014508 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015582 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.012839 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011447 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013805 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014923 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007459 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008215 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.011891 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.012960 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.006801 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.011444 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.012358 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.009861 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.010636 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.010572 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011228 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.011256 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.011947 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (+) 23776 | -0.006833 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.007209 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.006907 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.019024 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020307 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.007467 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008160 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.011184 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.011855 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | 0.007439 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.007490 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009670 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010530 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.008984 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.009573 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008923 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014657 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017596 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013385 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016883 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007621 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009407 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.011897 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.012967 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.006805 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.011449 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.012364 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009865 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010641 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.010577 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011234 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.011262 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.011953 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (+) 29170 | -0.006836 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.007212 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017851 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.022859 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.019149 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023015 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007377 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009605 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013497 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006932 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.008153 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007290 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007806 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007209 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007632 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008447 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008917 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.007002 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.006910 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.021385 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012035 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.014515 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.018420 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012845 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.011600 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007471 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007462 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.011190 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007806 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012840 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015588 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011453 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014933 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008218 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (+) 29116 | -0.006880 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | 0.007289 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015822 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.020109 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.017049 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020317 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008164 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.011861 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.007493 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013412 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013815 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.019034 |
| 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | -0.007442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.006755
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 : -107.2713291316066915
Iter. 1: Coupled cluster CCSD energy : -107.2595179535055081
Iter. 2: Coupled cluster CCSD energy : -107.2626721325880368
Iter. 3: Coupled cluster CCSD energy : -107.2641738923684045
Iter. 4: Coupled cluster CCSD energy : -107.2640473965737158
Iter. 5: Coupled cluster CCSD energy : -107.2640156733620813
Iter. 6: Coupled cluster CCSD energy : -107.2640088252296664
Iter. 7: Coupled cluster CCSD energy : -107.2640031086651646
Iter. 8: Coupled cluster CCSD energy : -107.2640003258821935
Iter. 9: Coupled cluster CCSD energy : -107.2640003070353032
Iter. 10: Coupled cluster CCSD energy : -107.2640003014717109
CCSD energy converged to within 0.10D-07 is -107.264000301472
Final 2-norm of the CC vector function: 4.49317217D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9656180119
Total RSTAR energy: -107.2713291316
Total CCSD energy: -107.2640003015
+--------------------------------------------+
! 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 0.2827623681 7.6943554386
2 0.3425535528 9.3213563384
3 0.3577187700 9.7340228890
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.981237933367098
@@ 1 2 -106.921446748648648
@@ 1 3 -106.906281531492695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4702 %
Double Excitation Contribution : 4.5298 %
||T1||/||T2|| : 4.5909
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 | | 0.784706 |
| 1 1 | 2 2 | 58 | | -0.213066 |
| 1 1 | 3 2 | 59 | | -0.456062 |
| 1 1 | 6 2 | 62 | | 0.195716 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.044953 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.044953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3946 %
Double Excitation Contribution : 4.6054 %
||T1||/||T2|| : 4.5512
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 | | -0.540711 |
| 2 2 | 2 1 | 114 | | 0.368069 |
| 3 3 | 1 1 | 144 | | 0.540711 |
| 3 3 | 2 1 | 145 | | -0.368069 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.008810 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009398 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.010213 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.011574 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.012152 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.015533 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.009374 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.016900 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.010721 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.014656 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.009343 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.016029 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.011133 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.018589 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.011742 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.009991 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.010492 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.008810 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009398 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.010213 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.011574 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012152 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.015533 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.009374 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.016900 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.010721 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.014656 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.009343 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.016029 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011133 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.018589 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.011742 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.009991 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.010492 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.014609 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.034149 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.035782 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.031807 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.039802 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.012880 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.016872 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.025366 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.013390 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016104 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.013046 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.009038 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.017029 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.027975 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.026956 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.027675 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.010834 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.009933 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.017613 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.009227 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011065 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.009605 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.014999 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.013910 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.010606 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.011321 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.021773 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.019372 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.029503 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.008762 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.012994 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.018915 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.009990 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012496 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.009883 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.011321 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.011168 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.011064 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.018908 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012722 |
| 3 2 3 2 | 15 2 1 1 | 158 114 | 12517 | 0.008685 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.021773 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.011168 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.019372 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.011064 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.029503 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.018908 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.008762 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.012994 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.018915 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012722 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009990 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012496 |
| 3 2 3 2 | 2 15 1 1 | 145 127 | 10567 | -0.008685 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.009883 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.014609 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.034149 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.035782 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.031807 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.039802 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.012880 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.016872 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.025366 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013390 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016104 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013046 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.009038 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.017029 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.027975 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.026956 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.027675 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.010834 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.009933 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.017613 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.009227 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011065 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.009605 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.014999 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.013910 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.010606 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | 0.010323 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010392 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010392 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.010323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.008584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3044 %
Double Excitation Contribution : 4.6956 %
||T1||/||T2|| : 4.5052
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 | | 0.300049 |
| 2 2 | 1 1 | 113 | | 0.560089 |
| 2 2 | 2 1 | 114 | | -0.283203 |
| 3 3 | 1 1 | 144 | | 0.560089 |
| 3 3 | 2 1 | 145 | | -0.283203 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.013331 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | 0.012863 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.011902 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.011895 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | 0.014693 |
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.008858 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009671 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.010417 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.011869 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.012520 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.013452 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.011213 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.017541 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | 7439 | -0.010817 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.013438 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.016923 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.014693 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.016244 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.019142 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.008687 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.010093 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | -0.010799 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.008858 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009671 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.010417 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.011869 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012520 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.013452 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.011213 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.017541 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | 11686 | -0.010817 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.013438 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.016923 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.014693 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.016244 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.019142 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.008687 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.010093 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.010799 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.015035 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.032376 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.034669 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.030474 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.039898 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.012546 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.017498 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.025811 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013706 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016513 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013629 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.009441 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.012936 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.019418 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.018465 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.019502 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.012831 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.024392 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.025912 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.027485 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.023763 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.030901 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.009244 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.013533 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.019446 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.010220 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012732 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.010274 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.025912 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.020488 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.014789 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.014274 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.014558 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009424 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.027485 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.014789 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.023763 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.014274 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.030901 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.014558 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.009244 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.013533 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.019446 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.009424 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.010220 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012732 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.010274 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.015035 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.032376 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.034669 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.030474 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.039898 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.012546 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.017498 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.025811 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013706 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016513 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013629 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.009441 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.012936 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.019418 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.018465 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.019502 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.012831 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.010664 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010664 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010664 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.010664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.008668
--------------------------
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 0.2810196073 7.6469325046
2 0.3326099733 9.0507777757
3 0.3389786712 9.2240788613
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.982980694178536
@@ 1 2 -106.931390328164198
@@ 1 3 -106.925021630261739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3765 %
Double Excitation Contribution (+/-): 0.4834 % / 1.1402 %
||T1||/||T2|| : 7.7842
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 | | 0.787015 |
| 1 1 | 2 2 | 58 | | -0.222830 |
| 1 1 | 3 2 | 59 | | -0.462299 |
| 1 1 | 6 2 | 62 | | 0.201658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006414 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.005461 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (-) 3161 | -0.005265 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.006789 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.006509 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007130 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008271 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008572 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.005140 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.010731 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.006255 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.006867 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.006892 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.013592 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.007002 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.015093 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.014230 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.006481 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.005887 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.015879 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.017931 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.011104 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.006210 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011104 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.005994 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.005514 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.005220 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007734 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.008500 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.008177 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009487 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010215 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.007104 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.006814 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.005433 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007060 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.008603 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011837 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014442 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015080 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017974 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.014145 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.017062 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.018481 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.022597 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.006468 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.007512 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.007015 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.008171 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011968 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.014423 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.006386 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007613 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008382 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011048 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.005609 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.005977 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005529 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007425 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.005188 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.006527 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.006814 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.008673 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.008406 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.010272 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.008563 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.010572 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.010524 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013084 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007073 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008563 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006600 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.005114 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005500 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.005433 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007060 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008603 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011837 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014442 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015080 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017974 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.014145 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.017062 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.018481 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.022597 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.006468 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.007512 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.007015 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.008171 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011968 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.014423 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.006386 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007613 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008382 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011048 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.005609 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.005977 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005529 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007425 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.005188 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.006527 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.006814 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.008673 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.008406 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.010272 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.008563 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.010572 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.010524 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013084 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007073 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008563 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006600 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.005114 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.005097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6665 %
Double Excitation Contribution (+/-): 0.4789 % / 0.8546 %
||T1||/||T2|| : 8.6018
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 | | 0.508365 |
| 2 2 | 2 1 | 114 | | -0.389157 |
| 2 2 | 3 1 | 115 | | -0.204168 |
| 3 3 | 1 1 | 144 | | 0.508365 |
| 3 3 | 2 1 | 145 | | -0.389157 |
| 3 3 | 3 1 | 146 | | -0.204168 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.004720 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005341 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.005671 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.006496 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.006980 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.004722 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.006950 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.007844 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.004950 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.005559 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.005917 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006794 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.004816 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006570 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.007490 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005234 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.005812 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.007486 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.008691 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.005332 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006182 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.004710 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.004944 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.004720 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005341 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.005671 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.006496 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.006980 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.004722 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.006950 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.007844 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | -0.004950 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | 0.005559 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.005917 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.006794 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.004816 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006570 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.007490 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005234 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.005812 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.007486 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.008691 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.005332 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.006182 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.004710 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.004944 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006053 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.012082 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011077 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.017358 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.005409 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007822 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011574 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006203 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007535 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006116 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.006730 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006834 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012358 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.005187 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008665 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | -0.004730 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005855 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005408 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.009757 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011618 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.004860 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.011966 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.009693 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.010380 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008713 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012478 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013542 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.005163 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006027 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007489 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008778 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.004651 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.004902 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005834 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011618 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.004860 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012483 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010283 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.005363 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.010000 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.005407 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009690 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.009551 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005859 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006550 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.011966 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.009693 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.010283 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.005363 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.007765 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.005846 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005627 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.010380 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.008713 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.010000 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.005407 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.005846 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.006855 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012478 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013542 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009690 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.009551 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005627 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.005163 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.006027 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007489 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008778 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005859 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006550 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.004651 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.004902 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005834 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.006053 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.012082 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.011077 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017358 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.005409 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.007822 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011574 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006203 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007535 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006116 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.006730 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.006834 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012358 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.005187 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008665 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | -0.004730 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005855 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005408 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | -0.004879 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.004879 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.004879 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | 0.004879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.004619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5692 %
Double Excitation Contribution (+/-): 0.3243 % / 1.1065 %
||T1||/||T2|| : 8.3000
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 | | 0.533329 |
| 2 2 | 2 1 | 114 | | -0.381782 |
| 3 3 | 1 1 | 144 | | -0.533329 |
| 3 3 | 2 1 | 145 | | 0.381782 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.005037 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005707 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.005996 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.006551 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007682 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.004909 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.007094 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.008358 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.005620 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.006142 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.007246 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.004884 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006766 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.007932 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.004945 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.005821 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.007738 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009184 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.005062 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006138 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.004954 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005191 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.005037 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005707 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.005996 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006551 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007682 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.004909 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.007094 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.008358 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.005620 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.006142 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.007246 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.004884 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.006766 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.007932 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.004945 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.005821 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.007738 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.009184 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.005062 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006138 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.004954 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.005191 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006699 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.013095 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011916 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.018454 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.005733 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.008263 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012224 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006539 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007932 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006440 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.006996 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006993 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012431 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.005130 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008617 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005790 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005078 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.011730 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013777 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.009154 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.014286 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.008056 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012539 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012288 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.015408 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.004814 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.005314 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006458 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007688 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009524 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.004968 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.005189 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006169 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | 0.004858 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013777 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.014184 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.004835 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.011566 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.004855 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.011258 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008227 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011183 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005468 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006942 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.009154 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.014286 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.004835 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011566 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.008235 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.006300 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.005931 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008056 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012539 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.004855 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.011258 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.006300 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.007341 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012288 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.015408 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.008227 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011183 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.005931 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.004814 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.005314 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006458 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007688 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.009524 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005468 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006942 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | 0.004968 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.005189 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006169 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004858 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006699 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.013095 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011916 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.018454 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.005733 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008263 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012224 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006539 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007932 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006440 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.006996 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006993 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012431 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.005130 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008617 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005790 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005078 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | -0.005125 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005061 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005061 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | -0.005125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.004785
*******************************************************************************
--------------------------
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 0.2787799572 7.5859885263
2 0.3484380527 9.4814817266
3 0.3584473128 9.7538475485
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.985220344240531
@@ 2 2 -106.915562248726062
@@ 2 3 -106.905552988640281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2736 %
Double Excitation Contribution : 4.7264 %
||T1||/||T2|| : 4.4897
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 | | 0.789163 |
| 1 2 | 2 1 | 64 | | -0.213128 |
| 1 2 | 3 1 | 65 | | -0.449921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.045516 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.043547 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.056358 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.043788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5171 %
Double Excitation Contribution : 4.4829 %
||T1||/||T2|| : 4.6159
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 | | 0.760531 |
| 2 1 | 2 2 | 33 | | -0.523124 |
| 2 1 | 3 2 | 34 | | -0.230743 |
| 2 1 | 4 2 | 35 | | 0.199347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.044560 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4264 %
Double Excitation Contribution : 4.5736 %
||T1||/||T2|| : 4.5678
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 | | 0.197445 |
| 1 2 | 2 1 | 64 | | 0.809429 |
| 1 2 | 4 1 | 66 | | 0.348878 |
| 1 2 | 7 1 | 69 | | 0.270689 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.048208 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.058426 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.045449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042772
*******************************************************************************
--------------------------
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 0.2758107289 7.5051917140
2 0.3461408352 9.4189712561
3 0.3553114310 9.6685158642
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.988189572548151
@@ 2 2 -106.917859466319427
@@ 2 3 -106.908688870433366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4627 %
Double Excitation Contribution (+/-): 0.3823 % / 1.1550 %
||T1||/||T2|| : 8.0029
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 | | 0.786877 |
| 1 2 | 2 1 | 64 | | -0.233040 |
| 1 2 | 3 1 | 65 | | -0.455294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4589 %
Double Excitation Contribution (+/-): 0.4386 % / 1.1025 %
||T1||/||T2|| : 7.9929
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 | | 0.755994 |
| 2 1 | 2 2 | 33 | | -0.538931 |
| 2 1 | 3 2 | 34 | | -0.245151 |
| 2 1 | 4 2 | 35 | | 0.216232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005101 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006456 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006766 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008155 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006088 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008006 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.005239 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010275 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007378 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.006677 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.012957 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013165 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017441 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.011509 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.015356 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017938 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021919 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.005058 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.006203 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.007430 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.008476 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.011370 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013608 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006038 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007119 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007999 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010381 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005636 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005852 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005196 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006903 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007135 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008199 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011614 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013405 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015089 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017519 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.013174 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.015399 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018100 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021752 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.005302 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.006219 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007507 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.008500 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011313 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013542 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.005967 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007088 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007830 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010304 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005598 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005856 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005094 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006894 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.008975 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.010095 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009494 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010748 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.011936 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007602 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007473 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009076 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007045 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011756 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.006912 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.011707 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.012087 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015255 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.005344 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.008099 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009732 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.005568 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005081 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.005444 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005159 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.005438 |
| 1 1 2 1 | 18 1 1 1 | 80 1 | (-) 80 | 0.005141 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | -0.006397 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006558 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.006981 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.013539 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.006347 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.014940 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.013908 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.005462 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.006293 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.014925 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.017569 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.009783 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.005263 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.005531 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.005762 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007143 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.005109 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005937 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007487 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.004980 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005830 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008453 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009857 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.010192 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012040 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.010058 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.011713 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012443 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015098 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.005273 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | 0.005049 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.008039 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009618 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.005059 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005671 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007387 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.005051 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006935 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | 0.005100 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010176 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.006038 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | 0.005274 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.005516 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005499 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.004966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4892 %
Double Excitation Contribution (+/-): 0.3768 % / 1.1339 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.247477 |
| 1 2 | 2 1 | 64 | | 0.789757 |
| 1 2 | 4 1 | 66 | | 0.370109 |
| 1 2 | 7 1 | 69 | | 0.296646 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.027826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024583
*******************************************************************************
--------------------------
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 0.2787799572 7.5859885263
2 0.3484380527 9.4814817266
3 0.3584473128 9.7538475485
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.985220344240517
@@ 3 2 -106.915562248726062
@@ 3 3 -106.905552988640267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2736 %
Double Excitation Contribution : 4.7264 %
||T1||/||T2|| : 4.4897
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 | | 0.789163 |
| 1 3 | 2 1 | 80 | | -0.213128 |
| 1 3 | 3 1 | 81 | | -0.449921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.043788 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.045516 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.043547 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.056358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5171 %
Double Excitation Contribution : 4.4829 %
||T1||/||T2|| : 4.6159
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 | | 0.760531 |
| 3 1 | 2 2 | 33 | | -0.523124 |
| 3 1 | 3 2 | 34 | | -0.230743 |
| 3 1 | 4 2 | 35 | | 0.199347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043687 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.044560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4264 %
Double Excitation Contribution : 4.5736 %
||T1||/||T2|| : 4.5678
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 | | 0.197445 |
| 1 3 | 2 1 | 80 | | 0.809429 |
| 1 3 | 4 1 | 82 | | 0.348878 |
| 1 3 | 7 1 | 85 | | 0.270689 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.045449 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.048208 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.058426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042772
*******************************************************************************
--------------------------
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 0.2758107289 7.5051917140
2 0.3461408352 9.4189712561
3 0.3553114310 9.6685158642
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.988189572548137
@@ 3 2 -106.917859466319427
@@ 3 3 -106.908688870433352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4627 %
Double Excitation Contribution (+/-): 0.3823 % / 1.1550 %
||T1||/||T2|| : 8.0029
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 | | 0.786877 |
| 1 3 | 2 1 | 80 | | -0.233040 |
| 1 3 | 3 1 | 81 | | -0.455294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4589 %
Double Excitation Contribution (+/-): 0.4386 % / 1.1025 %
||T1||/||T2|| : 7.9929
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 | | 0.755994 |
| 3 1 | 2 2 | 33 | | -0.538931 |
| 3 1 | 3 2 | 34 | | -0.245151 |
| 3 1 | 4 2 | 35 | | 0.216232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005100 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006456 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006766 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008155 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006088 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008006 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.005239 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010275 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008199 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013405 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017519 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.015399 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021752 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.006219 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.008500 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013542 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007088 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010304 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005856 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006894 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007378 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.006677 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.012957 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013165 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017441 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.011509 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.015356 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017938 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021919 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.005058 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.006203 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007430 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.008476 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011370 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013608 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006038 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007119 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007999 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010381 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005636 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005852 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005196 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006903 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.008975 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.010095 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009494 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010748 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.011936 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007602 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007473 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005830 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009857 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012040 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.011713 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015098 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.005273 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.005049 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009618 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.005568 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005159 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.005438 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005081 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.005444 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006558 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.005059 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007387 |
| 1 1 3 1 | 2 1 1 1 | 80 1 | (-) 80 | 0.005141 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | -0.006397 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | 0.005101 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.006981 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.013539 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.006347 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.014940 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.013908 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.005462 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.006293 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.014925 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.017569 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.009783 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.005263 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010176 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.006038 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | 0.005274 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.005531 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.005762 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007143 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.009076 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007045 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.011756 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.006912 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.011707 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.012087 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.015255 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.005344 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.008099 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009732 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.005109 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005937 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007487 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.005516 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006792 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.005051 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006935 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.018100 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.005302 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.007507 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.011313 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.005967 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007830 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005598 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005094 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.004980 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008453 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.010192 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.010058 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012443 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.008039 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005671 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007135 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011614 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.015089 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.013174 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.004966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4892 %
Double Excitation Contribution (+/-): 0.3768 % / 1.1339 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.247477 |
| 1 3 | 2 1 | 80 | | 0.789757 |
| 1 3 | 4 1 | 82 | | 0.370109 |
| 1 3 | 7 1 | 85 | | 0.296646 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.027826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024583
*******************************************************************************
--------------------------
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 0.3425546202 9.3213853823
2 0.3438936229 9.3578214996
3 0.4153598760 11.3025171711
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.921445681302473
@@ 4 2 -106.920106678590329
@@ 4 3 -106.848640425476916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2590 %
Double Excitation Contribution : 4.7410 %
||T1||/||T2|| : 4.4825
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 | | 0.540332 |
| 2 3 | 2 1 | 65 | | -0.367801 |
| 3 2 | 1 1 | 33 | | 0.540331 |
| 3 2 | 2 1 | 34 | | -0.367801 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010384 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010315 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010316 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | 0.010384 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.008804 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009391 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018576 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.009984 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.010484 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011921 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018108 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.021381 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020527 |
| 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | -0.008741 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.010206 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011505 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.008857 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.010206 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.011566 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012144 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015650 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024685 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.031534 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028232 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038503 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.012283 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016833 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024986 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013267 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015950 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013032 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.009056 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025812 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.009524 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.010043 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017007 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.009061 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010934 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010889 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015926 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.017735 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.017469 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.008991 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009697 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.015522 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.016887 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014646 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016018 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.013549 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020750 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.025980 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022912 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030754 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.009344 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013012 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019263 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.010096 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012628 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009879 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.009367 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.010714 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.009336 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011125 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011733 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020740 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013307 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008801 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.015522 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.016888 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015650 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024686 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.031534 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.028232 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.038503 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.012283 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.016833 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024986 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013267 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015950 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013032 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.009056 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.009367 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.010714 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.009336 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011125 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.011733 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018108 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.021382 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.020527 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025812 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.009524 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.010043 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017007 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.009061 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010934 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.014646 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016018 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018576 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.009984 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.010484 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010889 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.008991 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.009697 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.008804 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009392 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.010206 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.011567 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012144 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.013549 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020750 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.025980 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.022912 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030754 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.009344 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.013012 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019263 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.010096 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012628 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009879 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015926 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.017735 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017469 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020740 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013307 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.008801 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011921 |
| 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | -0.008741 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.010206 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011505 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.008857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.008710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4886 %
Double Excitation Contribution : 4.5114 %
||T1||/||T2|| : 4.6007
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 | | -0.542906 |
| 2 3 | 2 1 | 65 | | 0.366275 |
| 3 2 | 1 1 | 33 | | 0.542906 |
| 3 2 | 2 1 | 34 | | -0.366274 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010452 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010452 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010452 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.010452 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.008824 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009403 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018667 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.010037 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.010538 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015388 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.019979 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.019445 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010770 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.010247 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.011605 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012193 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.013417 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023219 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.030919 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.027728 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038385 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.012181 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016883 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024961 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013260 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015940 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013051 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.009051 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025209 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.009265 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.009943 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016715 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.008915 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010754 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010541 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015388 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.017377 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.017061 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009443 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.015615 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.016974 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014726 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016095 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.013417 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020600 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.025915 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022869 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030844 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.009381 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013113 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019359 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.010159 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012721 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009950 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.009355 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.010677 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.009313 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011090 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011688 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020573 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013246 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008841 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.015615 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.016974 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.013417 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.023219 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.030919 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.027728 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038385 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.012181 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.016883 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024961 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013260 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015940 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013051 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.009051 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.009355 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010677 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.009313 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011090 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011688 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.015388 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.019979 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.019445 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025209 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.009265 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.009943 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016715 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.008915 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010754 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.014726 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016095 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018667 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.010037 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.010538 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010541 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009443 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.008824 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009403 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.010247 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011605 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012193 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.013417 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020600 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.025915 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022869 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.030844 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.009381 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.013113 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019359 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.010159 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012721 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009950 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.015388 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.017377 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017061 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.020573 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013246 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.008841 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.010770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.008496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3853 %
Double Excitation Contribution : 4.6147 %
||T1||/||T2|| : 4.5464
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 | | 0.406617 |
| 2 3 | 2 1 | 65 | | 0.516717 |
| 2 3 | 4 1 | 67 | | -0.200847 |
| 3 2 | 1 1 | 33 | | 0.406650 |
| 3 2 | 2 1 | 34 | | 0.516761 |
| 3 2 | 4 1 | 36 | | -0.200864 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 2 1 1 | 90 2 | 224 | -0.009949 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.009878 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.009877 |
| 3 1 1 2 | 2 44 1 1 | 2 106 | 14072 | 0.009948 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.014853 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.008975 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.009599 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.011132 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.011544 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012266 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024916 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.029417 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027995 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.010659 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.012442 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013536 |
| 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | 0.009329 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.011050 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.008702 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009403 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.011700 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.016358 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.023869 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.019616 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.029288 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.013973 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018848 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.009994 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.011987 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.010468 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.036535 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.012495 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015459 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.024004 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012762 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015307 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.012243 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.008730 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.009573 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021522 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.023884 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.023244 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.011282 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.010865 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.012850 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.013446 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.011653 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011944 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010017 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012657 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.019538 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.014948 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.023178 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011278 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014341 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.009343 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.014306 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.015859 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.013730 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.015577 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017458 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.010142 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.010343 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.029060 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.009951 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011646 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018618 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.009767 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012153 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.009236 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.011633 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012849 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.013445 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.011699 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.016357 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.023867 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.019614 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.029285 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013972 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018847 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.009993 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011986 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.010467 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014304 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.015858 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.013729 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015575 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017457 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.010141 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024914 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.029414 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027993 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.036532 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.012494 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015457 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.024002 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012761 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015306 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.012242 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.008729 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.011652 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.011943 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.014852 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.008974 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.009599 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.011131 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.010342 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009572 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.011049 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.011281 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.010865 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.008701 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.009403 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010016 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012655 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.019536 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.014946 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.023176 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011277 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014340 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.009342 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.011543 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.021520 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.023882 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023242 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.029058 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.009951 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011645 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018616 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.009766 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012152 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.009235 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012265 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.011632 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.010658 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.012441 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013535 |
| 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | 0.009328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.008593
*******************************************************************************
--------------------------
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 0.3389782443 9.2240672457
2 0.3434092268 9.3446404117
3 0.4140496719 11.2668647044
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.925022057124878
@@ 4 2 -106.920591074672402
@@ 4 3 -106.849950629561008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5692 %
Double Excitation Contribution (+/-): 0.3243 % / 1.1065 %
||T1||/||T2|| : 8.2999
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 | | 0.533314 |
| 2 3 | 2 1 | 65 | | -0.381800 |
| 3 2 | 1 1 | 33 | | 0.533313 |
| 3 2 | 2 1 | 34 | | -0.381800 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005060 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005124 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005124 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | 0.005060 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007738 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009184 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.004954 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.005191 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007823 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010318 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009978 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006070 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005037 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005708 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005997 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006518 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011301 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015108 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013575 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018860 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.006008 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008308 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012296 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006541 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007877 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006430 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013161 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.004818 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.005251 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008759 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005693 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006361 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.004836 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008246 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.004856 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008276 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | -0.004939 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.006551 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007681 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.007094 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.008357 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006142 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007246 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006766 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007931 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005210 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009173 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009154 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.012275 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008057 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010878 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012289 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014999 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.005314 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006413 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007687 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009450 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.004965 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005188 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006222 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004866 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.004909 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.005621 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.004885 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.004944 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005822 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.005062 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006138 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008227 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010457 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005468 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006802 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.006551 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007681 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.007094 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.008357 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006518 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011301 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015108 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013575 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018860 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.006008 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.008308 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012296 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006541 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007877 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006430 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.004909 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.005621 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.004885 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.004944 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.005822 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.005062 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006138 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007823 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010318 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009978 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013161 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.004818 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.005251 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008759 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005693 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.006142 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007246 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.006766 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007931 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007738 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009184 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.004954 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.005191 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009154 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.004836 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | -0.004939 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008057 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.004856 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.005314 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007687 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005468 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005037 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005708 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005997 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005210 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009173 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.012275 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010878 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014999 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006413 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009450 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.004965 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006222 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004866 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006361 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008246 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008276 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010457 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006802 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006070 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012289 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008227 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.004785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4913 %
Double Excitation Contribution (+/-): 0.3383 % / 1.1704 %
||T1||/||T2|| : 8.0797
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 | | -0.549709 |
| 2 3 | 2 1 | 65 | | 0.372855 |
| 3 2 | 1 1 | 33 | | 0.549710 |
| 3 2 | 2 1 | 34 | | -0.372856 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005242 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005242 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005242 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | -0.005242 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007967 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009451 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.005083 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.005335 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.005909 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008978 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010731 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010260 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005007 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.005825 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005189 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005882 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006172 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007882 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.012456 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015972 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.014306 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019576 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.006251 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008585 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012726 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006764 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008141 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006646 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013070 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.005135 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008637 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005596 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006442 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.004961 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008169 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005030 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008263 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.006732 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007906 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.007302 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.008599 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006308 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007457 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006951 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008153 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005458 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005075 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009579 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009738 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.012747 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008558 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011266 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012978 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015459 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.005523 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006591 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008064 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009707 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.005091 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005465 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006369 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004997 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.005453 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005657 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.004916 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.005956 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008404 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010211 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005544 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006611 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.006732 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007906 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.007302 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.008599 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.007882 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.012456 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.015972 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014306 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019576 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.006251 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008585 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012726 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006764 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008141 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006646 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.005453 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005657 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.004916 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.005956 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008978 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.010731 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010260 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013070 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.005135 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008636 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005596 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.006308 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007457 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006951 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008153 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007967 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009451 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.005083 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.005335 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005075 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.009738 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.004961 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008558 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005030 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.005523 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008064 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005544 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005189 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005882 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006172 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005458 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009579 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.012747 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011266 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015459 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006591 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009707 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.005091 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006369 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004997 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006442 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.008169 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008263 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010211 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006611 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.005909 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.005007 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.005825 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012978 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008404 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.004913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4699 %
Double Excitation Contribution (+/-): 0.3774 % / 1.1527 %
||T1||/||T2|| : 8.0220
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 | | 0.433633 |
| 2 3 | 2 1 | 65 | | 0.505452 |
| 2 3 | 4 1 | 67 | | -0.207239 |
| 3 2 | 1 1 | 33 | | 0.433714 |
| 3 2 | 2 1 | 34 | | 0.505567 |
| 3 2 | 4 1 | 36 | | -0.207280 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006736 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007887 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.005439 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | 0.005653 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007517 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010197 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.014356 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012780 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005449 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.005213 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006788 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005007 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005318 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009935 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.012730 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011029 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015693 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007386 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010091 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005341 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006393 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.005566 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017718 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.005917 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007615 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011655 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006221 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007487 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | -0.005980 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006613 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008080 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009689 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011654 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005778 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010291 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005369 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.005875 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.006801 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006199 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007138 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.005267 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006183 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005437 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006365 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011434 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008244 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009224 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010422 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008964 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.008664 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010766 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012462 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.005084 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.005939 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006359 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007708 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.004998 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.006011 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007032 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.006497 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.007787 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.005698 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.006739 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006468 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007641 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007130 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008563 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.004977 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.005074 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011434 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014030 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.005761 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.007248 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009005 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | 0.004977 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005928 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.005874 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.006800 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006198 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007136 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005317 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009934 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.012728 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011027 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015691 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007384 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010089 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005340 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006392 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.005565 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.006009 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007031 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.006496 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007785 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.005696 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.006738 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006467 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007639 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007128 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008561 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.004976 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010194 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014353 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012777 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017713 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.005916 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007613 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011652 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006220 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007485 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | -0.005979 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.005266 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006182 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005436 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006364 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006734 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007886 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.005438 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.005073 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011432 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006612 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009222 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009686 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008962 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005777 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005368 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.005083 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.006357 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.007246 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005006 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008242 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010420 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008663 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012460 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.005938 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007706 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.004997 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | 0.005651 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.008078 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011652 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010289 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014026 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.005759 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009003 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005926 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007516 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005448 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.005212 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006787 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010764 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011431 |
| 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | -0.004976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.004948
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 : -107.2640003014717109
Iter. 1: Coupled cluster CC3 energy : -107.2741656489522484
Iter. 2: Coupled cluster CC3 energy : -107.2736277379553371
Iter. 3: Coupled cluster CC3 energy : -107.2737230295900304
Iter. 4: Coupled cluster CC3 energy : -107.2737845665186143
Iter. 5: Coupled cluster CC3 energy : -107.2737881166609100
Iter. 6: Coupled cluster CC3 energy : -107.2737826662602458
Iter. 7: Coupled cluster CC3 energy : -107.2737831036543668
Iter. 8: Coupled cluster CC3 energy : -107.2737835584934771
Iter. 9: Coupled cluster CC3 energy : -107.2737834271901249
Iter. 10: Coupled cluster CC3 energy : -107.2737834639151515
Iter. 11: Coupled cluster CC3 energy : -107.2737834703981292
CC3 energy converged to within 0.10D-07 is -107.273783470398
Final 2-norm of the CC vector function: 6.52935235D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9656180119
Total RSTAR energy: -107.2640003015
Total CC3 energy: -107.2737834704
+--------------------------------------------+
! 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= 0.357719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2786928777 7.5836189729
2 0.3419680952 9.3054252271
3 0.3548743756 9.6566229797
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.995090592652062
@@ 1 2 -106.931815375160028
@@ 1 3 -106.918909094836181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3768 %
Double Excitation Contribution : 8.6232 %
||T1||/||T2|| : 3.2553
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 | | 0.768489 |
| 1 1 | 2 2 | 58 | | -0.202365 |
| 1 1 | 3 2 | 59 | | -0.449153 |
| 1 1 | 6 2 | 62 | | 0.194273 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.062680 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.063916 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.062680 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.063916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.191182
Printed all double excitations greater than 0.058730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4370 %
Double Excitation Contribution : 7.5630 %
||T1||/||T2|| : 3.4960
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 | | -0.531809 |
| 2 2 | 2 1 | 114 | | 0.363011 |
| 3 3 | 1 1 | 144 | | 0.531809 |
| 3 3 | 2 1 | 145 | | -0.363011 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.011207 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.011618 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.012963 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.012367 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.013433 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.025896 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.015291 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.012046 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.024854 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.015358 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.020188 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.012602 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020130 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.013805 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.022017 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.013747 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011231 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.011207 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011618 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012963 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012367 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.013433 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.025896 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.015291 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.012046 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.024854 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.015358 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.020188 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.012602 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020130 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.013805 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022017 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013747 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011231 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.023430 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.052485 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.051729 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.044954 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.049903 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.016535 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.019297 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028596 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.014396 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016661 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012629 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.024968 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.038874 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.036427 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.033698 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.013607 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019597 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011436 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.012162 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019045 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015462 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011753 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019594 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035402 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.030338 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.040292 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.012100 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.015638 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022407 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.011122 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013364 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019594 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.017820 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.016701 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.025571 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015111 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.035402 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.017820 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.030338 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.016701 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.040292 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.025571 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.012100 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.015638 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022407 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015111 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.011122 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013364 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.023430 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052485 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051729 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.044954 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.049903 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.016535 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.019297 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028596 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014396 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016661 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012629 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.024968 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.038874 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.036427 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.033698 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.013607 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019597 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011436 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.012162 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019045 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015462 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011753 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011054 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.192288
Printed all double excitations greater than 0.011000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4520 %
Double Excitation Contribution : 8.5480 %
||T1||/||T2|| : 3.2709
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 | | 0.255566 |
| 2 2 | 1 1 | 113 | | 0.553713 |
| 2 2 | 2 1 | 114 | | -0.292721 |
| 3 3 | 1 1 | 144 | | 0.553713 |
| 3 3 | 2 1 | 145 | | -0.292721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.017874 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | 0.015474 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.013716 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.012588 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | 0.014737 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.011920 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013387 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.012710 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.012597 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.019338 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.015749 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.021199 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.011977 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.023491 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.013353 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.025440 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.020631 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020660 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.022831 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011920 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013387 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012710 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.012597 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.019338 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.015749 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.021199 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011977 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.023491 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.013353 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.025440 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.020631 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020660 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022831 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.024816 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.052076 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.051887 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.044730 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.050977 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.016507 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.020203 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.029351 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014801 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.017097 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013170 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.020858 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.029952 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.027862 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.025704 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.015107 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.045909 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.047339 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.046043 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.038923 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.042591 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.013223 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.016170 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.023048 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013441 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.047339 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.037615 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.025934 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.024249 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.020866 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.046043 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.025934 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.011827 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.038923 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.024249 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.042591 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.020866 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.013223 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.016170 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.023048 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013441 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.024816 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052076 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051887 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.044730 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.050977 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.016507 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.020203 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.029351 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014801 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.017097 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013170 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.020858 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.029952 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.027862 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.025704 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.015107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191261
Printed all double excitations greater than 0.011695
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= 0.354874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278701 7.583828
2 0.341969 9.305460
3 0.354881 9.656794
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.918902807965139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3865 %
Double Excitation Contribution : 8.6135 %
||T1||/||T2|| : 3.2572
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 | | 0.768539 |
| 1 1 | 2 2 | 58 | | -0.202378 |
| 1 1 | 3 2 | 59 | | -0.449170 |
| 1 1 | 6 2 | 62 | | 0.194276 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.062626 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.063886 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.062626 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.063886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.191193
Printed all double excitations greater than 0.058698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4429 %
Double Excitation Contribution : 7.5571 %
||T1||/||T2|| : 3.4975
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 | | -0.531845 |
| 2 2 | 2 1 | 114 | | 0.363002 |
| 3 3 | 1 1 | 144 | | 0.531845 |
| 3 3 | 2 1 | 145 | | -0.363002 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.011204 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.011615 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.012960 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.012365 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.013424 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.025877 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.015280 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.012038 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.024842 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.015351 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.020179 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.012596 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020124 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.013801 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.022012 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.013744 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011229 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.011204 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011615 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012960 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012365 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.013424 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.025877 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.015280 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.012038 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.024842 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.015351 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.020179 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.012596 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020124 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.013801 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022012 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013744 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011229 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.023411 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.052447 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.051700 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.044931 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.049887 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.016531 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.019293 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028592 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.014395 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016660 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012630 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.024952 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.038859 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.036411 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.033689 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.013603 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019593 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011434 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.012160 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019044 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015462 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011753 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019579 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035377 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.030319 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.040277 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.012096 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.015634 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022402 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.011121 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013363 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019579 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.017807 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.016690 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.025562 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015108 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.035377 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.017807 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.030319 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.016690 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.040277 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.025562 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.012096 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.015634 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022402 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015108 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.011121 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013363 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.023411 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052447 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051700 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.044931 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.049887 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.016531 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.019293 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028592 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014395 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016660 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012630 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.024952 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.038859 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.036411 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.033689 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.013603 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019593 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011434 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.012160 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019044 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015462 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011753 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011053 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.192294
Printed all double excitations greater than 0.010996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4607 %
Double Excitation Contribution : 8.5393 %
||T1||/||T2|| : 3.2727
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 | | 0.255585 |
| 2 2 | 1 1 | 113 | | 0.553742 |
| 2 2 | 2 1 | 114 | | -0.292730 |
| 3 3 | 1 1 | 144 | | 0.553742 |
| 3 3 | 2 1 | 145 | | -0.292730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.017862 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | 0.015465 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.013710 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.012584 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | 0.014733 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.011917 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013383 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.012709 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.012584 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.019322 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.015737 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.021189 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.011967 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.023471 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.013343 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.025426 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.020621 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020653 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.022825 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011917 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013383 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012709 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.012584 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.019322 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.015737 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.021189 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011967 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.023471 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.013343 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.025426 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.020621 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020653 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022825 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.024794 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.052036 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.051852 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.044704 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.050960 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.016503 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.020199 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.029346 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014799 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.017096 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013171 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.020843 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.029935 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.027846 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.025696 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.015105 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.045863 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.047296 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.046008 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.038897 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.042573 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.013218 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.016165 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.023043 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013440 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.047296 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.037583 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.025915 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.024234 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.020858 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.046008 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.025915 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.011819 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.038897 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.024234 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.042573 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.020858 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.013218 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.016165 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.023043 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013440 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.024794 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052036 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051852 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.044704 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.050960 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.016503 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.020199 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.029346 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014799 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.017096 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013171 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.020843 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.029935 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.027846 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.025696 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.015105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191270
Printed all double excitations greater than 0.011689
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= 0.341969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278722 7.584421
2 0.341969 9.305453
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.931814336359565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4303 %
Double Excitation Contribution : 8.5697 %
||T1||/||T2|| : 3.2664
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 | | 0.768733 |
| 1 1 | 2 2 | 58 | | -0.202425 |
| 1 1 | 3 2 | 59 | | -0.449266 |
| 1 1 | 6 2 | 62 | | 0.194313 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.062346 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.063745 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.062346 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.063745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.191238
Printed all double excitations greater than 0.058548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4691 %
Double Excitation Contribution : 7.5309 %
||T1||/||T2|| : 3.5041
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 | | -0.531953 |
| 2 2 | 2 1 | 114 | | 0.363018 |
| 3 3 | 1 1 | 144 | | 0.531953 |
| 3 3 | 2 1 | 145 | | -0.363018 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.011195 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.011610 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.012957 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.012371 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.013368 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.025779 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.015224 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.012002 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.024779 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.015313 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.020140 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.012573 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020102 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.013785 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.021999 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.013733 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011227 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.011195 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011610 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012957 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012371 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.013368 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.025779 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.015224 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.012002 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.024779 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.015313 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.020140 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.012573 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020102 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.013785 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.021999 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013733 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011227 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.023325 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.052278 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.051566 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.044826 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.049823 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.016507 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.019284 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028581 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.014395 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016664 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012639 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.024884 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.038768 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.036340 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.033648 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.013584 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019583 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011434 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.012144 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019015 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015454 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011745 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019496 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035250 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.030225 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.040203 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.012073 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.015623 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022388 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.011120 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013365 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019496 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.017744 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.016644 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.025514 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015095 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.035250 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.017744 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.030225 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.016644 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.040203 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.025514 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.012073 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.015623 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022388 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015095 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.011120 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013365 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.023325 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052278 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051566 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.044826 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.049823 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.016507 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.019284 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028581 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014395 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016664 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012639 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.024884 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.038768 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.036340 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.033648 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.013584 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019583 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011434 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.012144 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019015 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015454 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011745 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011053 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.192322
Printed all double excitations greater than 0.010977
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278857 7.588076
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278857 7.588086
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 -106.994926449207185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6306 %
Double Excitation Contribution : 8.3694 %
||T1||/||T2|| : 3.3088
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 | | 0.769468 |
| 1 1 | 2 2 | 58 | | -0.202883 |
| 1 1 | 3 2 | 59 | | -0.449670 |
| 1 1 | 6 2 | 62 | | 0.194485 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.061074 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.063073 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.061074 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.063073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.191448
Printed all double excitations greater than 0.057860
--------------------------
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= 0.338979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2773740993 7.5477331850
2 0.3337290914 9.0812305288
3 0.3391475963 9.2286755467
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.996409371132685
@@ 1 2 -106.940054378972306
@@ 1 3 -106.934635874102355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5732 %
Double Excitation Contribution (+/-): 1.2003 % / 2.2265 %
||T1||/||T2|| : 5.3086
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 | | 0.782390 |
| 1 1 | 2 2 | 58 | | -0.213644 |
| 1 1 | 3 2 | 59 | | -0.461120 |
| 1 1 | 6 2 | 62 | | 0.202320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007779 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008471 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008887 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009744 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009881 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.011161 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011770 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022433 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.010836 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.021922 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019569 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.008802 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019942 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021079 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012772 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.010990 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.012729 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.012241 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.011210 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011876 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011967 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008252 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015864 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017480 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.024826 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027554 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.028657 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.031759 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025837 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.028873 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.027886 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.032454 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.010089 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.011076 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008491 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.009617 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.015042 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017565 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008615 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009205 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012135 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.008427 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.008755 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008834 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010061 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014144 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016185 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.015910 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.017988 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015357 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.017461 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015795 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018652 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008901 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010433 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008085 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007732 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015864 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017480 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.024826 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027554 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.028657 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.031759 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025837 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.028873 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.027886 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.032454 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.010089 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.011076 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008491 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.009617 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.015042 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017565 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008615 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009205 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012135 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.008427 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.008755 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008834 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010061 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014144 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016185 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.015910 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.017988 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015357 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.017461 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015795 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018652 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008901 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010433 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008085 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.007405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6651 %
Double Excitation Contribution (+/-): 0.9869 % / 1.3480 %
||T1||/||T2|| : 6.4675
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 | | 0.510477 |
| 2 2 | 2 1 | 114 | | -0.385624 |
| 2 2 | 3 1 | 115 | | -0.198453 |
| 3 3 | 1 1 | 144 | | 0.510477 |
| 3 3 | 2 1 | 145 | | -0.385624 |
| 3 3 | 3 1 | 146 | | -0.198453 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006254 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011473 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.011735 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007862 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007222 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.010832 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.011663 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.007298 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.007877 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008568 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.009462 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006421 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008629 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009529 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006614 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007149 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009243 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010450 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006354 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007191 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006254 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011473 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011735 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007862 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007222 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.010832 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.011663 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | -0.007298 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | 0.007877 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.008568 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.009462 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.006421 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008629 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009529 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006614 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007149 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009243 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010450 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006354 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007191 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009594 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018098 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016039 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022420 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007047 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009227 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013382 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006838 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008007 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009770 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009471 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015543 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009846 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006189 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006464 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.019211 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021568 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008616 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020513 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016034 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.017293 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013875 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017758 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018762 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006326 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007364 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009162 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010549 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006326 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021568 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008616 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021620 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.016538 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008556 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015505 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008181 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013052 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012843 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006939 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007724 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.020513 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016034 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.016538 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008556 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011159 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008316 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006785 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.017293 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.013875 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015505 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008181 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008316 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009442 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017758 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018762 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013052 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012843 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006785 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.006326 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.007364 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009162 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010549 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006939 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007724 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006326 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009594 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.018098 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.016039 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022420 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.007047 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.009227 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013382 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006838 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008007 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009770 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009471 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015543 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009846 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006189 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.006112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4895 %
Double Excitation Contribution (+/-): 0.6078 % / 1.9027 %
||T1||/||T2|| : 6.2316
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 | | 0.532310 |
| 2 2 | 2 1 | 114 | | -0.378773 |
| 3 3 | 1 1 | 144 | | -0.532310 |
| 3 3 | 2 1 | 145 | | 0.378773 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006470 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006665 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011626 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.012834 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007109 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007870 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.011108 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.012365 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.006912 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.007987 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008899 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010051 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006536 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008879 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010051 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007193 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009527 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010994 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007173 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006470 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.006665 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.011626 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012834 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.007109 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.007870 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.011108 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.012365 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | 0.006912 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.007987 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.008899 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.010051 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.006536 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008879 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010051 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007193 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009527 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010994 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007173 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010506 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019475 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017144 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023725 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007439 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009701 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014072 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007178 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008393 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006350 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010157 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009704 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015700 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009838 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.021401 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008800 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023869 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.015961 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.023018 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013522 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.019668 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017716 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.020931 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.006713 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006609 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007735 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009438 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011318 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006614 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008800 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023869 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023154 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008173 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.017683 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.007727 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.016641 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011583 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014551 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006645 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.008060 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015961 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023018 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008173 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.017683 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.011337 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.008627 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006958 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013522 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.019668 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.007727 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.016641 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.008627 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.009735 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.017716 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020931 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011583 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014551 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006958 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.006713 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.006609 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.007735 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009438 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011318 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006645 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.008060 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006614 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010506 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.019475 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017144 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023725 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.007439 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.009701 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014072 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007178 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008393 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006350 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010157 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009704 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015700 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.006338
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= 0.339148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277376 7.547790
2 0.333730 9.081269
3 0.339149 9.228715
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.934634440090250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5732 %
Double Excitation Contribution (+/-): 1.2003 % / 2.2265 %
||T1||/||T2|| : 5.3086
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 | | 0.782390 |
| 1 1 | 2 2 | 58 | | -0.213644 |
| 1 1 | 3 2 | 59 | | -0.461120 |
| 1 1 | 6 2 | 62 | | 0.202320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007779 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008471 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008887 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009744 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009881 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.011161 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011770 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022433 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.010836 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.021922 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019569 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.008802 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019942 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021079 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012772 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.010990 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.012729 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.012241 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.011210 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011876 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011967 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008252 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015864 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017480 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.024826 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027554 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.028657 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.031759 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025837 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.028873 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.027886 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.032454 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.010089 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.011076 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008491 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.009617 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.015042 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017565 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008615 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009205 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012135 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.008427 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.008755 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008834 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010061 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014144 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016185 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.015910 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.017988 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015357 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.017461 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015795 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018652 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008901 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010433 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008085 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007732 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015864 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017480 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.024826 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027554 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.028657 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.031759 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025837 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.028873 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.027886 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.032454 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.010089 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.011076 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008491 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.009617 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.015042 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017565 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008615 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009205 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012135 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.008427 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.008755 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008834 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010061 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014144 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016185 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.015910 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.017988 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015357 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.017461 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015795 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018652 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008901 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010433 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008085 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.007405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6651 %
Double Excitation Contribution (+/-): 0.9869 % / 1.3480 %
||T1||/||T2|| : 6.4675
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 | | 0.510477 |
| 2 2 | 2 1 | 114 | | -0.385624 |
| 2 2 | 3 1 | 115 | | -0.198453 |
| 3 3 | 1 1 | 144 | | 0.510477 |
| 3 3 | 2 1 | 145 | | -0.385624 |
| 3 3 | 3 1 | 146 | | -0.198453 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006254 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011473 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.011735 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007862 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007222 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.010832 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.011663 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.007298 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.007877 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008568 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.009462 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006421 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008629 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009529 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006614 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007149 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009243 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010450 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006354 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007191 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006254 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011473 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011735 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007862 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007222 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.010832 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.011663 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | -0.007298 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | 0.007877 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.008568 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.009462 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.006421 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008629 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009529 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006614 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007149 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009243 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010450 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006354 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007191 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009594 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018098 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016039 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022420 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007047 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009227 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013382 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006838 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008007 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009770 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009471 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015543 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009846 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006189 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006464 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.019211 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021568 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008616 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020513 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016034 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.017293 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013875 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017758 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018762 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006326 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007364 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009162 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010549 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006326 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021568 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008616 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021620 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.016538 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008556 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015505 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008181 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013052 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012843 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006939 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007724 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.020513 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016034 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.016538 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008556 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011159 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008316 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006785 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.017293 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.013875 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015505 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008181 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008316 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009442 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017758 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018762 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013052 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012843 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006785 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.006326 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.007364 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009162 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010549 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006939 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007724 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006326 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009594 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.018098 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.016039 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022420 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.007047 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.009227 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013382 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006838 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008007 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009770 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009471 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015543 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009846 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006189 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.006112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4895 %
Double Excitation Contribution (+/-): 0.6078 % / 1.9027 %
||T1||/||T2|| : 6.2316
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 | | 0.532310 |
| 2 2 | 2 1 | 114 | | -0.378773 |
| 3 3 | 1 1 | 144 | | -0.532310 |
| 3 3 | 2 1 | 145 | | 0.378773 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006470 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006665 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011626 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.012834 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007109 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007870 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.011108 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.012365 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.006912 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.007987 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008899 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010051 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006536 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008879 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010051 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007193 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009527 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010994 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007173 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006470 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.006665 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.011626 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012834 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.007109 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.007870 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.011108 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.012365 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | 0.006912 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.007987 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.008899 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.010051 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.006536 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008879 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010051 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007193 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009527 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010994 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007173 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010506 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019475 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017144 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023725 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007439 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009701 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014072 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007178 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008393 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006350 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010157 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009704 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015700 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009838 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.021401 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008800 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023869 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.015961 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.023018 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013522 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.019668 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017716 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.020931 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.006713 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006609 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007735 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009438 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011318 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006614 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008800 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023869 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023154 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008173 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.017683 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.007727 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.016641 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011583 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014551 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006645 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.008060 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015961 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023018 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008173 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.017683 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.011337 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.008627 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006958 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013522 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.019668 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.007727 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.016641 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.008627 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.009735 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.017716 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020931 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011583 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014551 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006958 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.006713 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.006609 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.007735 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009438 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011318 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006645 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.008060 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006614 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010506 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.019475 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017144 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023725 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.007439 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.009701 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014072 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007178 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008393 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006350 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010157 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009704 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015700 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.006338
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= 0.333730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277393 7.548235
2 0.333729 9.081237
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.940054150772070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5814 %
Double Excitation Contribution (+/-): 1.1971 % / 2.2216 %
||T1||/||T2|| : 5.3152
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 | | 0.782437 |
| 1 1 | 2 2 | 58 | | -0.213630 |
| 1 1 | 3 2 | 59 | | -0.461131 |
| 1 1 | 6 2 | 62 | | 0.202326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007774 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008464 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008881 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009738 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009876 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.011157 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011749 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022391 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.010819 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.021898 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019550 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.008793 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019928 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021069 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012766 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.010990 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.012711 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.012229 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.011199 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011868 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011963 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008248 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015825 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017440 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.024772 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027498 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.028604 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.031704 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025794 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.028829 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.027857 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.032423 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.010079 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.011067 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008486 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.009611 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.015034 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017557 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008613 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009204 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012133 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.008413 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.008746 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008815 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010040 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014116 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016156 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.015884 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.017961 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015334 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.017436 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015780 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018636 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008897 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010428 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008076 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007726 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015825 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017440 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.024772 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027498 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.028604 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.031704 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025794 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.028829 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.027857 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.032423 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.010079 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.011067 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008486 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.009611 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.015034 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017557 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008613 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009204 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012133 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.008413 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.008746 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008815 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010040 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014116 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016156 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.015884 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.017961 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015334 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.017436 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015780 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018636 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008897 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010428 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008076 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.007396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6688 %
Double Excitation Contribution (+/-): 0.9850 % / 1.3463 %
||T1||/||T2|| : 6.4727
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 | | 0.510502 |
| 2 2 | 2 1 | 114 | | -0.385625 |
| 2 2 | 3 1 | 115 | | -0.198452 |
| 3 3 | 1 1 | 144 | | 0.510502 |
| 3 3 | 2 1 | 145 | | -0.385625 |
| 3 3 | 3 1 | 146 | | -0.198452 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006243 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011454 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.011717 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007852 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007214 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.010819 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.011650 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.007292 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.007871 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008559 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.009454 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006417 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008623 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009524 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006610 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007146 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009238 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010446 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006351 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007190 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006243 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011454 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011717 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007852 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007214 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.010819 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.011650 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | -0.007292 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | 0.007871 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.008559 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.009454 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.006417 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008623 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009524 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006610 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007146 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009238 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010446 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006351 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007190 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009580 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018073 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016022 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022407 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007043 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009223 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013378 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006837 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008006 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009760 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009464 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015535 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009845 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006189 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006461 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.019173 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021533 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008601 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020483 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016010 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.017273 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013859 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017744 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018749 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006322 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007361 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009160 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010547 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006326 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021533 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008601 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021591 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.016520 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008545 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015490 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008173 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013044 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012835 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006938 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007723 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.020483 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016010 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.016520 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008545 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011151 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008311 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006782 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.017273 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.013859 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015490 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008173 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008311 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009435 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017744 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018749 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013044 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012835 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006782 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.006322 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.007361 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009160 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010547 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006938 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007723 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006326 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009580 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.018073 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.016022 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022407 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.007043 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.009223 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013378 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006837 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008006 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009760 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009464 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015535 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009845 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006189 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.197655
Printed all double excitations greater than 0.006107
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277491 7.550916
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.996292394306707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6678 %
Double Excitation Contribution (+/-): 1.1592 % / 2.1731 %
||T1||/||T2|| : 5.3861
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 | | 0.782683 |
| 1 1 | 2 2 | 58 | | -0.213838 |
| 1 1 | 3 2 | 59 | | -0.461292 |
| 1 1 | 6 2 | 62 | | 0.202401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007753 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008414 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008840 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009713 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009857 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.011170 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011544 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022029 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.010682 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.021662 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019385 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.008730 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019829 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021006 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012743 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011020 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.012508 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.012104 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.011107 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011812 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011929 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008231 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015355 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017004 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.024132 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026904 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.027991 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.031119 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025301 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.028368 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.027534 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.032107 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.009953 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.010951 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008457 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.009586 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014960 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017488 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007365 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008601 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009201 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012128 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.008280 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.008676 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008556 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009801 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013763 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.015831 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.015548 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.017640 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015059 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.017184 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015602 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018462 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008853 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010387 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007981 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007661 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015355 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017004 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.024132 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026904 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.027991 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.031119 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025301 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.028368 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.027534 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.032107 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.009953 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.010951 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008457 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.009586 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014960 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017488 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007365 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008601 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009201 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012128 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.008280 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.008676 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008556 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009801 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013763 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.015831 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.015548 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.017640 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015059 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.017184 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015602 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018462 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008853 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010387 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007981 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.007302
*******************************************************************************
--------------------------
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= 0.358447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2769315750 7.5356914871
2 0.3457901006 9.4094272822
3 0.3575663866 9.7298763264
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.996851895400809
@@ 2 2 -106.927993369845026
@@ 2 3 -106.916217083794891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7030 %
Double Excitation Contribution : 8.2970 %
||T1||/||T2|| : 3.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 63 | | 0.772850 |
| 1 2 | 2 1 | 64 | | -0.207306 |
| 1 2 | 3 1 | 65 | | -0.443664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.057750 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.067867 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062452 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.071802 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.059747 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.060158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.057609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8819 %
Double Excitation Contribution : 8.1181 %
||T1||/||T2|| : 3.3643
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 | | 0.747440 |
| 2 1 | 2 2 | 33 | | -0.513756 |
| 2 1 | 3 2 | 34 | | -0.221170 |
| 2 1 | 4 2 | 35 | | 0.195399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.061011 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062255 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.060019 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191710
Printed all double excitations greater than 0.056984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1752 %
Double Excitation Contribution : 7.8248 %
||T1||/||T2|| : 3.4322
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 | | 0.795027 |
| 1 2 | 4 1 | 66 | | 0.347423 |
| 1 2 | 7 1 | 69 | | 0.265233 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.070373 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.056755 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.073763 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.061185 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.061585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055946
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= 0.357566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276934 7.535749
2 0.345788 9.409379
3 0.357567 9.729888
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.916216655250636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7053 %
Double Excitation Contribution : 8.2947 %
||T1||/||T2|| : 3.3250
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 | | 0.772859 |
| 1 2 | 2 1 | 64 | | -0.207312 |
| 1 2 | 3 1 | 65 | | -0.443677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.057733 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.067850 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062440 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.071793 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.059731 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.060148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8819 %
Double Excitation Contribution : 8.1181 %
||T1||/||T2|| : 3.3643
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 | | 0.747441 |
| 2 1 | 2 2 | 33 | | -0.513756 |
| 2 1 | 3 2 | 34 | | -0.221171 |
| 2 1 | 4 2 | 35 | | 0.195398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.061011 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062255 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.060019 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191710
Printed all double excitations greater than 0.056984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1776 %
Double Excitation Contribution : 7.8224 %
||T1||/||T2|| : 3.4328
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 | | 0.795022 |
| 1 2 | 4 1 | 66 | | 0.347437 |
| 1 2 | 7 1 | 69 | | 0.265254 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.070356 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.056743 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.073756 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.061170 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.061577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.192018
Printed all double excitations greater than 0.055937
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= 0.345788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276941 7.535961
2 0.345805 9.409835
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.927978394041205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7374 %
Double Excitation Contribution : 8.2626 %
||T1||/||T2|| : 3.3321
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 | | 0.773002 |
| 1 2 | 2 1 | 64 | | -0.207352 |
| 1 2 | 3 1 | 65 | | -0.443758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.057549 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.067660 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062296 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.071694 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.059516 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.060039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9170 %
Double Excitation Contribution : 8.0830 %
||T1||/||T2|| : 3.3722
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 | | 0.747630 |
| 2 1 | 2 2 | 33 | | -0.513822 |
| 2 1 | 3 2 | 34 | | -0.221210 |
| 2 1 | 4 2 | 35 | | 0.195369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.060781 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062136 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.059785 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191747
Printed all double excitations greater than 0.056861
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276994 7.537402
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.996789025637298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9138 %
Double Excitation Contribution : 8.0862 %
||T1||/||T2|| : 3.3715
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 | | 0.773784 |
| 1 2 | 2 1 | 64 | | -0.207579 |
| 1 2 | 3 1 | 65 | | -0.444133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.066628 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.061501 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.071145 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.058337 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.059421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.191743
Printed all double excitations greater than 0.056873
*******************************************************************************
--------------------------
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= 0.355311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749504027 7.4817810461
2 0.3440331857 9.3616191971
3 0.3549013711 9.6573575668
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.998833067714912
@@ 2 2 -106.929750284698173
@@ 2 3 -106.918882099254958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0994 %
Double Excitation Contribution (+/-): 0.8217 % / 2.0789 %
||T1||/||T2|| : 5.7858
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 | | 0.783263 |
| 1 2 | 2 1 | 64 | | -0.226537 |
| 1 2 | 3 1 | 65 | | -0.454234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.035806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9824 %
Double Excitation Contribution (+/-): 0.9697 % / 2.0479 %
||T1||/||T2|| : 5.6692
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 | | 0.754445 |
| 2 1 | 2 2 | 33 | | -0.534251 |
| 2 1 | 3 2 | 34 | | -0.236574 |
| 2 1 | 4 2 | 35 | | 0.212952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008295 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008391 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009580 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007349 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009212 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010741 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015372 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.013447 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024587 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.024320 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.030043 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.020495 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025698 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026790 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031093 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.007777 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009080 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.009284 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010214 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014228 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016497 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006978 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008052 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008820 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011431 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015260 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016179 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023450 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025108 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027775 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.030221 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023564 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025811 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026924 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030948 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008202 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009097 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009297 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010245 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014122 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016425 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008012 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008580 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011331 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007547 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013989 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007006 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014032 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012569 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013152 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013784 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008622 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007452 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009296 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016348 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.012628 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019351 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011580 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018360 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.017613 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020852 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007490 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.010031 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011580 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007154 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011712 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.021803 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.009685 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.021465 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018921 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.007328 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007641 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018654 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.020683 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.011122 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007419 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008215 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.010055 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.010807 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015989 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017256 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.017946 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.019818 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016901 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.018483 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.017893 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.020775 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.007404 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009876 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011475 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008088 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007150 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008426 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010062 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007832 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007098 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.006948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2342 %
Double Excitation Contribution (+/-): 0.7814 % / 1.9844 %
||T1||/||T2|| : 5.9293
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 | | 0.234576 |
| 1 2 | 2 1 | 64 | | 0.789009 |
| 1 2 | 4 1 | 66 | | 0.370547 |
| 1 2 | 7 1 | 69 | | 0.292783 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033261
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= 0.354901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274946 7.481668
2 0.344029 9.361500
3 0.354897 9.657251
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.918886011858291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0994 %
Double Excitation Contribution (+/-): 0.8217 % / 2.0789 %
||T1||/||T2|| : 5.7858
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 | | 0.783263 |
| 1 2 | 2 1 | 64 | | -0.226535 |
| 1 2 | 3 1 | 65 | | -0.454234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.035806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9824 %
Double Excitation Contribution (+/-): 0.9697 % / 2.0479 %
||T1||/||T2|| : 5.6692
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 | | 0.754445 |
| 2 1 | 2 2 | 33 | | -0.534251 |
| 2 1 | 3 2 | 34 | | -0.236574 |
| 2 1 | 4 2 | 35 | | 0.212952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008295 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008391 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009580 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007349 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009212 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010741 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015372 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.013447 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024587 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.024320 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.030043 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.020495 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025698 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026790 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031093 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.007777 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009080 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.009284 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010214 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014228 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016497 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006978 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008052 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008820 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011431 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015260 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016179 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023450 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025108 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027775 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.030221 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023564 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025811 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026924 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030948 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008202 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009097 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009297 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010245 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014122 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016425 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008012 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008580 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011331 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007547 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013989 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007006 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014032 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012569 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013152 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013784 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008622 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007452 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009296 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016348 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.012628 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019351 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011580 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018360 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.017613 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020852 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007490 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.010031 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011580 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007154 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011712 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.021803 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.009685 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.021465 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018921 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.007328 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007641 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018654 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.020683 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.011122 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007419 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008215 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.010055 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.010807 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015989 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017256 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.017946 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.019818 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016901 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.018483 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.017893 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.020775 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.007404 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009876 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011475 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008088 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007150 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008426 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010062 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007832 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007098 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.006948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2342 %
Double Excitation Contribution (+/-): 0.7814 % / 1.9844 %
||T1||/||T2|| : 5.9293
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 | | 0.234573 |
| 1 2 | 2 1 | 64 | | 0.789010 |
| 1 2 | 4 1 | 66 | | 0.370547 |
| 1 2 | 7 1 | 69 | | 0.292784 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033261
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= 0.344029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274952 7.481831
2 0.344043 9.361882
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.929740611396653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1119 %
Double Excitation Contribution (+/-): 0.8174 % / 2.0708 %
||T1||/||T2|| : 5.7987
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 | | 0.783320 |
| 1 2 | 2 1 | 64 | | -0.226558 |
| 1 2 | 3 1 | 65 | | -0.454263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.035755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9959 %
Double Excitation Contribution (+/-): 0.9646 % / 2.0395 %
||T1||/||T2|| : 5.6823
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 | | 0.754523 |
| 2 1 | 2 2 | 33 | | -0.534281 |
| 2 1 | 3 2 | 34 | | -0.236595 |
| 2 1 | 4 2 | 35 | | 0.212900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008285 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008384 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009575 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007347 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009209 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010744 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015290 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.013382 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024479 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.024219 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.029934 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.020424 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025616 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026733 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031034 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.007761 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009061 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.009276 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010207 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014218 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016486 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006977 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008050 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008822 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011431 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015176 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016099 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023337 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025000 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027661 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.030111 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023480 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025729 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026866 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030890 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008185 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009079 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009289 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010238 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014112 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016415 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008011 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008582 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011332 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007524 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013949 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.006991 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014006 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012551 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013140 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013776 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008618 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007454 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009248 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016286 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.012580 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019290 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011547 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018312 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.017578 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020817 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007476 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.010023 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011572 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007140 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011670 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.021734 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.009660 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.021419 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018890 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.007318 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007635 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018635 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.020670 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.011118 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007420 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008214 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.010007 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.010761 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015923 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017194 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.017881 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.019756 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016849 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.018435 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.017859 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.020741 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.007391 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009868 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011468 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008088 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007137 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008418 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010066 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007817 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007089 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196973
Printed all double excitations greater than 0.006933
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274955 7.481917
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.998828086070858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1835 %
Double Excitation Contribution (+/-): 0.7924 % / 2.0240 %
||T1||/||T2|| : 5.8741
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 | | 0.783613 |
| 1 2 | 2 1 | 64 | | -0.226686 |
| 1 2 | 3 1 | 65 | | -0.454382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.035457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033565
*******************************************************************************
--------------------------
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= 0.358447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2769315750 7.5356914871
2 0.3457901006 9.4094272822
3 0.3575663866 9.7298763264
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.996851895400781
@@ 3 2 -106.927993369845026
@@ 3 3 -106.916217083794876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7030 %
Double Excitation Contribution : 8.2970 %
||T1||/||T2|| : 3.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 79 | | 0.772850 |
| 1 3 | 2 1 | 80 | | -0.207306 |
| 1 3 | 3 1 | 81 | | -0.443664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.059747 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.060158 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.057750 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.067867 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062452 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.071802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.057609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8819 %
Double Excitation Contribution : 8.1181 %
||T1||/||T2|| : 3.3643
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 | | 0.747440 |
| 3 1 | 2 2 | 33 | | -0.513756 |
| 3 1 | 3 2 | 34 | | -0.221170 |
| 3 1 | 4 2 | 35 | | 0.195399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.060019 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061397 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.061011 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191710
Printed all double excitations greater than 0.056984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1752 %
Double Excitation Contribution : 7.8248 %
||T1||/||T2|| : 3.4322
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 | | 0.795027 |
| 1 3 | 4 1 | 82 | | 0.347423 |
| 1 3 | 7 1 | 85 | | 0.265233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.061185 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.061585 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.070373 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.056755 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.073763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055946
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= 0.357566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276934 7.535749
2 0.345788 9.409379
3 0.357567 9.729888
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.916216655250608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7053 %
Double Excitation Contribution : 8.2947 %
||T1||/||T2|| : 3.3250
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 | | 0.772859 |
| 1 3 | 2 1 | 80 | | -0.207312 |
| 1 3 | 3 1 | 81 | | -0.443677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.059731 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.060148 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.057733 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.067850 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062440 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.071793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.191526
Printed all double excitations greater than 0.057601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8819 %
Double Excitation Contribution : 8.1181 %
||T1||/||T2|| : 3.3643
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 | | 0.747441 |
| 3 1 | 2 2 | 33 | | -0.513756 |
| 3 1 | 3 2 | 34 | | -0.221171 |
| 3 1 | 4 2 | 35 | | 0.195398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.060019 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061397 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.061011 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.191710
Printed all double excitations greater than 0.056984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1776 %
Double Excitation Contribution : 7.8224 %
||T1||/||T2|| : 3.4328
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 | | 0.795022 |
| 1 3 | 4 1 | 82 | | 0.347437 |
| 1 3 | 7 1 | 85 | | 0.265254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.061170 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.061577 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.070356 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.056743 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.073756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.192018
Printed all double excitations greater than 0.055937
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= 0.345788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276941 7.535961
2 0.345805 9.409835
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.927978394041205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7374 %
Double Excitation Contribution : 8.2626 %
||T1||/||T2|| : 3.3321
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 | | 0.773002 |
| 1 3 | 2 1 | 80 | | -0.207352 |
| 1 3 | 3 1 | 81 | | -0.443758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.059516 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.060039 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.057549 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.067660 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062296 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.071694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9170 %
Double Excitation Contribution : 8.0830 %
||T1||/||T2|| : 3.3722
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 | | 0.747630 |
| 3 1 | 2 2 | 33 | | -0.513822 |
| 3 1 | 3 2 | 34 | | -0.221210 |
| 3 1 | 4 2 | 35 | | 0.195369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.059785 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061276 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.060781 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.191747
Printed all double excitations greater than 0.056861
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276994 7.537402
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.996789025637270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9138 %
Double Excitation Contribution : 8.0862 %
||T1||/||T2|| : 3.3715
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 | | 0.773784 |
| 1 3 | 2 1 | 80 | | -0.207579 |
| 1 3 | 3 1 | 81 | | -0.444133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.058337 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.059421 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.066628 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.061501 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.071145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.191743
Printed all double excitations greater than 0.056873
*******************************************************************************
--------------------------
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= 0.355311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749504027 7.4817810461
2 0.3440331857 9.3616191971
3 0.3549013711 9.6573575668
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.998833067714884
@@ 3 2 -106.929750284698173
@@ 3 3 -106.918882099254944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0994 %
Double Excitation Contribution (+/-): 0.8217 % / 2.0789 %
||T1||/||T2|| : 5.7858
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 | | 0.783263 |
| 1 3 | 2 1 | 80 | | -0.226537 |
| 1 3 | 3 1 | 81 | | -0.454234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.035806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9824 %
Double Excitation Contribution (+/-): 0.9697 % / 2.0479 %
||T1||/||T2|| : 5.6692
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 | | 0.754445 |
| 3 1 | 2 2 | 33 | | -0.534251 |
| 3 1 | 3 2 | 34 | | -0.236574 |
| 3 1 | 4 2 | 35 | | 0.212952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008295 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008391 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009580 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007349 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009212 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010741 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016179 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025108 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.030221 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025811 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030948 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009097 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010245 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016425 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008012 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011331 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015372 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.013447 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024587 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.024320 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.030043 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.020495 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025698 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026790 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031093 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007777 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009080 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009284 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010214 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014228 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016497 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006978 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008052 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008820 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011431 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007547 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013989 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007006 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014032 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012569 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013152 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013784 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008622 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007452 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010807 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017256 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019818 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018483 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020775 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007404 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011475 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007154 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008088 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011712 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.021803 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.009685 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.021465 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018921 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.007328 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007641 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018654 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.020683 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.011122 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010062 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007419 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.009296 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016348 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.012628 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.019351 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011580 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018360 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.017613 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.020852 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.007490 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.010031 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011580 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008215 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007832 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008403 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007150 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008426 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026924 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.008202 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.009297 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014122 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008580 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.010055 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015989 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.017946 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016901 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.017893 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009876 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015260 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023450 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.027775 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.023564 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.006948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2342 %
Double Excitation Contribution (+/-): 0.7814 % / 1.9844 %
||T1||/||T2|| : 5.9293
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 | | 0.234576 |
| 1 3 | 2 1 | 80 | | 0.789009 |
| 1 3 | 4 1 | 82 | | 0.370547 |
| 1 3 | 7 1 | 85 | | 0.292783 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033261
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= 0.354901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274946 7.481668
2 0.344029 9.361500
3 0.354897 9.657251
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.918886011858262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0994 %
Double Excitation Contribution (+/-): 0.8217 % / 2.0789 %
||T1||/||T2|| : 5.7858
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 | | 0.783263 |
| 1 3 | 2 1 | 80 | | -0.226535 |
| 1 3 | 3 1 | 81 | | -0.454234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.035806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9824 %
Double Excitation Contribution (+/-): 0.9697 % / 2.0479 %
||T1||/||T2|| : 5.6692
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 | | 0.754445 |
| 3 1 | 2 2 | 33 | | -0.534251 |
| 3 1 | 3 2 | 34 | | -0.236574 |
| 3 1 | 4 2 | 35 | | 0.212952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008295 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008391 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009580 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007349 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009212 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010741 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016179 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025108 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.030221 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025811 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030948 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009097 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010245 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016425 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008012 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011331 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015372 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.013447 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024587 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.024320 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.030043 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.020495 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025698 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026790 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031093 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007777 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009080 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009284 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010214 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014228 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016497 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006978 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008052 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008820 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011431 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007547 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013989 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007006 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014032 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012569 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013152 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013784 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008622 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007452 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010807 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017256 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019818 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018483 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020775 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007404 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011475 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007154 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008088 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011712 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.021803 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.009685 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.021465 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018921 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.007328 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007641 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018654 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.020683 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.011122 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010062 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007419 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.009296 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016348 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.012628 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.019351 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011580 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018360 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.017613 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.020852 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.007490 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.010031 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011580 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008215 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007832 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008403 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007150 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008426 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026924 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.008202 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.009297 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014122 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008580 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.010055 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015989 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.017946 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016901 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.017893 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009876 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015260 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023450 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.027775 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.023564 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.006948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2342 %
Double Excitation Contribution (+/-): 0.7814 % / 1.9844 %
||T1||/||T2|| : 5.9293
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 | | 0.234573 |
| 1 3 | 2 1 | 80 | | 0.789010 |
| 1 3 | 4 1 | 82 | | 0.370547 |
| 1 3 | 7 1 | 85 | | 0.292784 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033261
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= 0.344029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274952 7.481831
2 0.344043 9.361882
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.929740611396653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1119 %
Double Excitation Contribution (+/-): 0.8174 % / 2.0708 %
||T1||/||T2|| : 5.7987
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 | | 0.783320 |
| 1 3 | 2 1 | 80 | | -0.226558 |
| 1 3 | 3 1 | 81 | | -0.454263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.035755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9959 %
Double Excitation Contribution (+/-): 0.9646 % / 2.0395 %
||T1||/||T2|| : 5.6823
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 | | 0.754523 |
| 3 1 | 2 2 | 33 | | -0.534281 |
| 3 1 | 3 2 | 34 | | -0.236595 |
| 3 1 | 4 2 | 35 | | 0.212900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008285 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008384 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009575 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007347 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009209 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010744 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016099 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025000 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.030111 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025729 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030890 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009079 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010238 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016415 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008011 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011332 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015290 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.013382 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024479 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.024219 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.029934 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.020424 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025616 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026733 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031034 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007761 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009061 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009276 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010207 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014218 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016486 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006977 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008050 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008822 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011431 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007524 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013949 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.006991 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014006 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012551 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013140 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013776 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008618 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007454 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010761 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017194 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019756 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018435 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020741 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007391 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011468 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007140 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008088 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011670 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.021734 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.009660 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.021419 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018890 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.007318 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007635 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018635 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.020670 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.011118 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010066 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007420 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.009248 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016286 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.012580 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.019290 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011547 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018312 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.017578 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.020817 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.007476 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.010023 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011572 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008214 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007817 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008395 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007137 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008418 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026866 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.008185 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.009289 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014112 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008582 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.010007 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015923 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.017881 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016849 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.017859 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009868 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015176 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023337 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.027661 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.023480 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196973
Printed all double excitations greater than 0.006933
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274955 7.481917
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.998828086070830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1835 %
Double Excitation Contribution (+/-): 0.7924 % / 2.0240 %
||T1||/||T2|| : 5.8741
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 | | 0.783613 |
| 1 3 | 2 1 | 80 | | -0.226686 |
| 1 3 | 3 1 | 81 | | -0.454382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.035457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033565
*******************************************************************************
--------------------------
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= 0.415360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3419548242 9.3050641041
2 0.3433435002 9.3428518995
3 0.4143842503 11.2759690446
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.931828646186574
@@ 4 2 -106.930439970215446
@@ 4 3 -106.859399220131550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0346 %
Double Excitation Contribution : 7.9654 %
||T1||/||T2|| : 3.3992
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 | | 0.530707 |
| 2 3 | 2 1 | 65 | | -0.362120 |
| 3 2 | 1 1 | 33 | | 0.530707 |
| 3 2 | 2 1 | 34 | | -0.362120 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022065 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016665 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025883 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.030157 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028027 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012724 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013345 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011629 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012967 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012334 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024310 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037929 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046350 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040328 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048909 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015841 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019441 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028339 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014322 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016554 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012607 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032128 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.012040 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011334 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019170 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011420 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016569 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024580 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.027112 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025525 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011733 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011663 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013677 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.026326 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012194 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.025120 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020347 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020215 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023321 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035250 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041910 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035813 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041836 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012983 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015559 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022743 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013428 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015516 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015495 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012682 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013848 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013765 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027413 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015564 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013677 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.026326 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012194 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.025120 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024310 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037929 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.046350 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.040328 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048909 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015841 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019441 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028339 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014322 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016554 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012607 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015516 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.015495 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012682 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013848 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013765 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025883 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.030157 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028027 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032128 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012040 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011334 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019170 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011420 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020347 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020215 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022065 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016569 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011733 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011663 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011629 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012967 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012334 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023321 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035250 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.041911 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035813 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041836 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.012983 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015560 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022743 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013428 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024580 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.027112 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025525 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027413 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015564 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.016665 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012724 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.191869
Printed all double excitations greater than 0.011289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2297 %
Double Excitation Contribution : 7.7703 %
||T1||/||T2|| : 3.4452
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 | | -0.533577 |
| 2 3 | 2 1 | 65 | | 0.360331 |
| 3 2 | 1 1 | 33 | | 0.533577 |
| 3 2 | 2 1 | 34 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011269 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022171 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011285 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014349 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024188 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.029034 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027228 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011240 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012573 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011682 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013021 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012386 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023368 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037309 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046117 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040141 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048937 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015808 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019521 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028374 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014338 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016567 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012637 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031526 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011828 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011209 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018884 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011245 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016309 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024188 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.026843 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025220 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011240 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011427 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013734 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.026470 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012252 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.025250 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020456 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020310 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023368 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035349 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.042086 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035968 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042078 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.013058 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015692 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022884 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011263 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013523 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015415 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015390 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012605 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013760 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013671 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027283 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015508 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013734 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.026470 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.012252 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.025250 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.023368 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037309 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046117 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040141 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048937 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.015808 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.019521 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028374 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.014338 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016567 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012637 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015415 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.015390 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012605 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013760 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013671 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024188 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.029034 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027228 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031526 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.011828 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.011209 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018884 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011245 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.020456 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020310 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022171 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011285 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016309 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011240 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011427 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011269 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011682 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013021 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012386 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023368 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035349 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.042086 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.035968 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042078 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.013058 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.015692 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022884 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.011263 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013523 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024188 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.026843 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025220 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027283 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015508 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014349 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011240 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192073
Printed all double excitations greater than 0.011150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0027 %
Double Excitation Contribution : 7.9973 %
||T1||/||T2|| : 3.3918
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 | | 0.398003 |
| 2 3 | 2 1 | 65 | | 0.507826 |
| 2 3 | 4 1 | 67 | | -0.198856 |
| 3 2 | 1 1 | 33 | | 0.398034 |
| 3 2 | 2 1 | 34 | | 0.507866 |
| 3 2 | 4 1 | 36 | | -0.198872 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.017747 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012441 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.011731 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.021297 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036470 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.042880 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.038901 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.014919 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.016016 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016541 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.015256 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.012796 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018764 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027911 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.036146 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.029441 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037763 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016368 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021435 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012328 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.045973 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015865 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.017695 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.027099 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013764 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015898 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011843 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.018846 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034500 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.038151 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.034989 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.015214 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013957 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.022122 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.020347 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.016418 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015168 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018074 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024870 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.032869 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025248 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032249 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013754 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017010 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012437 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.023727 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.011890 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.023142 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.018823 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019462 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.020575 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.011452 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.039058 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013457 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.013745 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021823 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012934 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.015060 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.022120 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.020345 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018763 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027909 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.036143 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.029439 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037760 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.016367 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021433 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012327 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012436 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.023725 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.011889 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.023141 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018821 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019461 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.020574 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.011451 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036467 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.042876 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.038898 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.045969 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.015864 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.017693 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.027097 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013763 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015897 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011842 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.016417 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015166 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.017745 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012440 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018845 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.015255 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.012795 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.015213 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013956 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018073 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024868 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.032866 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025246 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.032247 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.013753 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017009 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.011731 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034497 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.038148 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.034986 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.039054 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013456 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013744 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021821 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012933 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.021295 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.015059 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.014918 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.016015 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.191836
Printed all double excitations greater than 0.011312
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= 0.414384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341954 9.305032
2 0.343342 9.342816
3 0.414382 11.275921
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 -106.859400992300650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0346 %
Double Excitation Contribution : 7.9654 %
||T1||/||T2|| : 3.3992
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 | | 0.530709 |
| 2 3 | 2 1 | 65 | | -0.362118 |
| 3 2 | 1 1 | 33 | | 0.530709 |
| 3 2 | 2 1 | 34 | | -0.362118 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022065 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016665 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025883 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.030157 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028027 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012724 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013345 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011629 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012967 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012334 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024310 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037929 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046350 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040328 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048909 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015841 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019442 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028340 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014322 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016554 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012607 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032127 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.012040 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011334 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019170 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011420 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016569 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024580 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.027111 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025524 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011733 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011663 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013677 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.026326 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012194 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.025120 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020347 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020215 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023321 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035250 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041911 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035814 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041836 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012983 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015560 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022743 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013428 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015516 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015495 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012681 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013847 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013765 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027413 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015564 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013677 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.026326 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012194 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.025120 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024310 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037929 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.046350 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.040328 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048909 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015841 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019442 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028340 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014322 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016554 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012607 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015516 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.015495 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012681 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013847 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013765 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025883 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.030157 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028027 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032127 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012040 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011334 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019170 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011420 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020347 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020215 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022065 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016569 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011733 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011663 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011629 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012967 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012334 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023321 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035250 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.041911 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035814 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041836 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.012983 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015560 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022743 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013428 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024580 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.027111 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025524 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027413 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015564 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.016665 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012724 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.191869
Printed all double excitations greater than 0.011289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2297 %
Double Excitation Contribution : 7.7703 %
||T1||/||T2|| : 3.4452
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 | | -0.533577 |
| 2 3 | 2 1 | 65 | | 0.360331 |
| 3 2 | 1 1 | 33 | | 0.533577 |
| 3 2 | 2 1 | 34 | | -0.360331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011269 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022171 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011285 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014349 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024188 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.029034 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027228 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011240 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012573 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011682 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013021 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012386 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023368 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037309 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046117 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040141 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048937 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015808 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019521 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028374 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014338 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016567 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012637 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031526 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011828 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011209 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018884 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011245 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016309 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024188 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.026843 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025220 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011240 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011427 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013734 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.026470 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012252 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.025250 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020456 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020310 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023368 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035349 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.042086 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035968 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042078 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.013058 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015692 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022884 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011263 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013523 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015415 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015390 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012605 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013760 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013671 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027283 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015508 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013734 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.026470 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.012252 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.025250 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.023368 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037309 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046117 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040141 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048937 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.015808 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.019521 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028374 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.014338 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016567 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012637 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015415 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.015390 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012605 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013760 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013671 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024188 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.029034 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027228 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031526 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.011828 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.011209 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018884 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011245 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.020456 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020310 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022171 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011285 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016309 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011240 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011427 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011269 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011682 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013021 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012386 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023368 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035349 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.042086 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.035968 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042078 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.013058 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.015692 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022884 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.011263 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013523 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024188 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.026843 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025220 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027283 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015508 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014349 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011240 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192073
Printed all double excitations greater than 0.011150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0027 %
Double Excitation Contribution : 7.9973 %
||T1||/||T2|| : 3.3918
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 | | 0.397999 |
| 2 3 | 2 1 | 65 | | 0.507829 |
| 2 3 | 4 1 | 67 | | -0.198857 |
| 3 2 | 1 1 | 33 | | 0.398030 |
| 3 2 | 2 1 | 34 | | 0.507869 |
| 3 2 | 4 1 | 36 | | -0.198873 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.017747 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012441 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.011732 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.021297 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036470 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.042880 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.038901 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.014919 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.016016 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016541 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.015256 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.012796 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018764 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027911 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.036145 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.029441 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037763 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016368 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021435 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012328 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.045973 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015865 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.017695 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.027099 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013764 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015898 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011843 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.018846 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034500 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.038151 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.034989 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.015214 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013957 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.022122 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.020347 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.016418 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015167 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018074 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024870 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.032869 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025248 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032249 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013754 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017010 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012437 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.023727 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.011890 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.023143 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.018823 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019462 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.020575 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.011452 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.039058 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013457 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.013745 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021823 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012934 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.015060 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.022120 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.020345 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018763 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027908 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.036142 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.029439 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037760 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.016366 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021433 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012327 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012436 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.023725 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.011889 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.023141 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018821 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019461 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.020574 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.011451 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036467 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.042876 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.038898 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.045970 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.015864 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.017693 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.027097 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013763 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015897 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011843 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.016417 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015166 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.017745 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012440 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018845 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.015255 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.012795 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.015213 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013956 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018072 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024868 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.032866 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025246 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.032246 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.013753 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017009 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.011731 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034498 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.038148 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.034986 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.039055 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013456 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013744 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021821 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012933 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.021295 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.015060 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.014918 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.016015 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.191836
Printed all double excitations greater than 0.011312
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= 0.343342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341967 9.305398
2 0.343347 9.342957
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 -106.930436113795352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1966 %
Double Excitation Contribution : 7.8034 %
||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 | | 0.531312 |
| 2 3 | 2 1 | 65 | | -0.362343 |
| 3 2 | 1 1 | 33 | | 0.531312 |
| 3 2 | 2 1 | 34 | | -0.362343 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011185 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.021976 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011216 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016430 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025515 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.029754 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027714 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012620 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013279 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011599 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012944 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012359 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023835 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037243 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.045635 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.039780 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048526 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015709 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019378 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028258 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014309 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016562 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012647 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031898 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011954 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011300 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019113 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011417 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016302 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024172 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.026669 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025184 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011629 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011598 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013357 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.025760 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.011994 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.024757 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020122 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020082 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022777 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034470 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041108 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035200 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041410 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012839 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015496 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022655 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011177 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013433 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015200 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015288 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012553 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013763 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013710 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027165 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015505 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013357 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.025760 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.011994 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.024757 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023835 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037243 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.045635 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.039780 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048526 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015709 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019378 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028258 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014309 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016562 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012647 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015200 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.015288 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012553 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013763 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013710 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025515 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.029754 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027714 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031898 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011954 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011300 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019113 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011417 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020122 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020082 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.021976 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.011216 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016302 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011629 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011598 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011185 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011599 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012944 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012359 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022777 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034470 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.041108 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035200 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041410 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.012839 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015496 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022655 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011177 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013433 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024172 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.026669 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025184 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027165 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015505 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.016430 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012620 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.192038
Printed all double excitations greater than 0.011174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3957 %
Double Excitation Contribution : 7.6043 %
||T1||/||T2|| : 3.4857
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 | | -0.534187 |
| 2 3 | 2 1 | 65 | | 0.360543 |
| 3 2 | 1 1 | 33 | | 0.534187 |
| 3 2 | 2 1 | 34 | | -0.360543 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.011117 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011117 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011117 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.011117 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011217 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022083 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011270 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014010 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023763 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028615 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026900 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011133 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012516 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011652 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012997 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012411 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022811 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036573 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.045384 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.039578 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048549 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015673 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019456 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028292 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014326 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016577 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012679 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031295 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011738 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011177 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018826 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011241 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016032 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023763 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.026391 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024868 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011133 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011366 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013416 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.025903 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012052 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.024887 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020231 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020178 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022811 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034551 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041269 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035343 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041645 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012912 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015628 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022795 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011249 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013530 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015103 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015186 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012477 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013676 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013616 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027031 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015447 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013416 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.025903 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.012052 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.024887 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.022811 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036573 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.045384 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.039578 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048549 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.015673 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.019456 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028292 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.014326 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016577 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012679 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015103 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.015186 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012477 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013676 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013616 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023763 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.028615 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026900 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031295 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.011738 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.011177 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018826 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011241 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.020231 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020178 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022083 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011270 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016032 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011133 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011366 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011217 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011652 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012997 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012411 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.022811 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034551 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.041269 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.035343 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.041645 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.012912 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.015628 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022795 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.011249 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013530 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023763 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.026391 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024868 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027031 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015447 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014010 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011133 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.192245
Printed all double excitations greater than 0.011030
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341971 9.305510
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 -106.931812244994958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2003 %
Double Excitation Contribution : 7.7997 %
||T1||/||T2|| : 3.4382
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 | | 0.531306 |
| 2 3 | 2 1 | 65 | | -0.362357 |
| 3 2 | 1 1 | 33 | | 0.531306 |
| 3 2 | 2 1 | 34 | | -0.362357 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011182 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.021972 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011213 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016427 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025510 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.029745 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027708 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012620 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013278 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011596 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012941 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012355 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023829 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037231 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.045620 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.039768 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048516 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015706 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019374 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028254 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014307 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016560 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012645 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031892 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011951 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011298 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019111 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011416 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016296 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024164 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.026661 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025177 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011627 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011596 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013352 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.025749 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.011989 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.024750 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020117 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020077 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022765 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034456 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041092 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035190 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041400 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012837 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015492 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022651 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011175 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013430 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015195 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015285 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012549 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013759 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013707 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027159 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015502 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013352 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.025749 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.011989 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.024750 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023829 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037231 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.045620 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.039768 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048516 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015706 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019374 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028254 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014307 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016560 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012645 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015195 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.015285 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012549 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013759 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013707 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025510 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.029745 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027708 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031892 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011951 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011298 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019111 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011416 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020117 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020077 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.021972 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.011213 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016296 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011627 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011596 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011182 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011596 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012941 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012355 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022765 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034456 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.041092 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035190 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041400 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.012837 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015492 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022651 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011175 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013430 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024164 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.026661 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025177 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027159 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015502 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.016427 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012620 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.011171
*******************************************************************************
--------------------------
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= 0.414050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3391680090 9.2292310046
2 0.3430480001 9.3348109319
3 0.4133260794 11.2471747508
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.934615461400043
@@ 4 2 -106.930735470345894
@@ 4 3 -106.860457390988927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4262 %
Double Excitation Contribution (+/-): 0.6249 % / 1.9489 %
||T1||/||T2|| : 6.1525
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 | | 0.532289 |
| 2 3 | 2 1 | 65 | | -0.378510 |
| 3 2 | 1 1 | 33 | | 0.532288 |
| 3 2 | 2 1 | 34 | | -0.378510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009588 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011053 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007452 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012528 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.015170 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014152 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007180 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006490 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011581 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018506 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022909 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019962 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024390 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007897 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009743 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014182 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007178 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008307 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016577 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009963 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011113 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008357 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.013138 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007875 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012562 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006430 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006837 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011939 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013138 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011317 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012566 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009027 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010177 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008961 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010131 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010468 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009078 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016719 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016377 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020434 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013839 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017508 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017971 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020735 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006653 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007779 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009498 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011326 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006711 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007278 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008032 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.007023 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.008094 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006603 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007237 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007201 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011727 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013927 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006680 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007997 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006430 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006837 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011939 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013138 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.011317 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.012566 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011581 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018506 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022909 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019962 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024390 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007897 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009743 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014182 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007178 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008307 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007278 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008032 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.007023 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.008094 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006603 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007237 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007201 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012528 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015170 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014152 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016577 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009963 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009027 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010178 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008961 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010131 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009588 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011053 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009078 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016377 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008357 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013839 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007875 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006653 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009498 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006680 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006490 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010468 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016719 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020434 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017508 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020735 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007779 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011326 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006711 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011113 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013138 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012562 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013927 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007997 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007452 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007180 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017971 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197409
Printed all double excitations greater than 0.006417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3036 %
Double Excitation Contribution (+/-): 0.6608 % / 2.0356 %
||T1||/||T2|| : 6.0072
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 | | -0.546920 |
| 2 3 | 2 1 | 65 | | 0.370586 |
| 3 2 | 1 1 | 33 | | 0.546924 |
| 3 2 | 2 1 | 34 | | -0.370589 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009868 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011366 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008459 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013140 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.015409 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014274 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006864 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006677 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012498 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019510 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.023875 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020771 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025232 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008172 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010049 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014631 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007397 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008555 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016486 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009852 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011088 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008577 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012990 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008116 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012481 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006636 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007051 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012312 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013555 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011669 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012944 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009289 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010482 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009214 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010414 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010847 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009729 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017308 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017309 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021126 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014611 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018065 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018909 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021349 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.006581 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006900 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007987 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009953 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011621 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006862 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007130 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007893 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.006904 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.007943 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007093 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007042 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012002 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013665 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006818 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007816 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.006636 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007051 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012312 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013555 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.011669 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.012944 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012498 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019510 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023875 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020770 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025232 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.008172 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.010048 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014631 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007397 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008555 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007129 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007893 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.006904 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007943 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007093 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007042 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013140 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015409 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014274 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016485 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009852 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.009289 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.010482 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009214 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010414 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009868 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011366 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009729 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017309 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008577 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014611 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008115 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006900 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009953 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006818 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006677 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010847 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017308 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021126 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018064 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021349 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.006581 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007987 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011621 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006862 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011088 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012990 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012481 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013665 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007816 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008459 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006864 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018909 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.006568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1274 %
Double Excitation Contribution (+/-): 0.8092 % / 2.0634 %
||T1||/||T2|| : 5.8148
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 | | 0.425746 |
| 2 3 | 2 1 | 65 | | 0.505586 |
| 2 3 | 4 1 | 67 | | -0.207252 |
| 3 2 | 1 1 | 33 | | 0.425827 |
| 3 2 | 2 1 | 34 | | 0.505692 |
| 3 2 | 4 1 | 36 | | -0.207295 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008328 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009468 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.011402 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016889 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.021259 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.018707 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.007703 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007388 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008430 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009652 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015576 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019347 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016116 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020254 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008688 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011496 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.022735 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007731 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008859 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013417 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006831 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007915 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011022 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014906 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.017229 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.018871 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.009553 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.016376 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.006966 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010842 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011796 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009985 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.010860 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007811 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008763 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007199 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008123 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008823 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022650 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014570 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016348 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.017621 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015982 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.014151 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015682 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017375 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007276 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007763 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009170 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010656 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011768 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.010172 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.011512 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008262 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009354 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008490 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009680 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008773 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.010243 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016529 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019184 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.006907 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008915 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010742 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010839 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011794 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009983 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.010858 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009650 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015573 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019343 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016113 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020251 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.008686 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011494 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.010654 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.011765 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.010170 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.011509 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008261 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009352 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008488 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009678 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008771 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.010241 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016885 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.021255 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.018703 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.022730 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007729 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008857 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013414 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006830 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007913 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007810 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.008761 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007197 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008121 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008326 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009466 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022645 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011020 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016345 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.017225 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015978 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.009551 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.006964 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007762 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008913 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008822 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014567 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017618 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014148 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017372 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007275 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009168 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014903 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.018867 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.016372 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019180 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.006905 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010740 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.011400 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.007701 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007386 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008428 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015679 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.006779
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= 0.413326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339161 9.229053
2 0.343041 9.334631
3 0.413319 11.246978
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.860464611157326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4262 %
Double Excitation Contribution (+/-): 0.6249 % / 1.9489 %
||T1||/||T2|| : 6.1525
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 | | 0.532294 |
| 2 3 | 2 1 | 65 | | -0.378504 |
| 3 2 | 1 1 | 33 | | 0.532293 |
| 3 2 | 2 1 | 34 | | -0.378504 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009588 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011053 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007452 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012528 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.015170 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014152 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007180 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006490 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011581 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018506 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022909 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019962 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024390 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007898 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009743 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014182 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007178 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008307 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016577 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009963 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011113 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008357 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.013138 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007875 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012562 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006430 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006837 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011939 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013138 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011317 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012566 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009027 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010178 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008961 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010131 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010468 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009079 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016719 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016377 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020434 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013839 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017508 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017971 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020736 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006653 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007779 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009498 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011326 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006711 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007278 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008032 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.007023 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.008094 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006603 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007237 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007201 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011727 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013927 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006680 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007997 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006430 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006837 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011939 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013138 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.011317 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.012566 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011581 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018506 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022909 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019962 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024390 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007898 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009743 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014182 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007178 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008307 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007278 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008032 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.007023 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.008094 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006603 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007237 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007201 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012528 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015170 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014152 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016577 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009963 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009027 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010178 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008961 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010131 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009588 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011053 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009079 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016377 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008357 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013839 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007875 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006653 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009498 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006680 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006490 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010468 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016719 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020434 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017508 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020736 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007779 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011326 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006711 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011113 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013138 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012562 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013927 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007997 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007452 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007180 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017971 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197409
Printed all double excitations greater than 0.006417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3036 %
Double Excitation Contribution (+/-): 0.6608 % / 2.0356 %
||T1||/||T2|| : 6.0072
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 | | -0.546920 |
| 2 3 | 2 1 | 65 | | 0.370586 |
| 3 2 | 1 1 | 33 | | 0.546924 |
| 3 2 | 2 1 | 34 | | -0.370589 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009868 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011366 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008459 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013140 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.015409 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014274 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006864 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006677 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012498 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019510 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.023875 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020771 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025232 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008172 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010049 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014631 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007397 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008555 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016486 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009852 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011088 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008577 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012990 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008116 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012481 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006636 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007051 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012312 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013555 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011669 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012944 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009289 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010482 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009214 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010414 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010847 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009729 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017308 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017309 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021126 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014611 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018065 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018909 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021349 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.006581 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006900 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007987 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009953 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011621 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006862 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007130 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007893 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.006904 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.007943 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007093 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007042 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012002 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013665 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006818 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007816 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.006636 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007051 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012312 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013555 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.011669 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.012944 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012498 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019510 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023875 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020770 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025232 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.008172 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.010048 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014631 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007397 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008555 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007129 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007893 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.006904 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007943 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007093 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007042 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013140 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015409 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014274 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016485 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009852 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.009289 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.010482 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009214 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010414 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009868 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011366 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009729 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017309 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008577 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014611 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008115 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006900 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009953 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006818 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006677 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010847 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017308 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021126 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018064 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021349 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.006581 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007987 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011621 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006862 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011088 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012990 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012481 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013665 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007816 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008459 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006864 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018909 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.006568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1275 %
Double Excitation Contribution (+/-): 0.8092 % / 2.0633 %
||T1||/||T2|| : 5.8148
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 | | 0.425739 |
| 2 3 | 2 1 | 65 | | 0.505591 |
| 2 3 | 4 1 | 67 | | -0.207254 |
| 3 2 | 1 1 | 33 | | 0.425820 |
| 3 2 | 2 1 | 34 | | 0.505697 |
| 3 2 | 4 1 | 36 | | -0.207297 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008328 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009468 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.011402 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016889 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.021259 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.018707 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.007703 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007388 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008430 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009651 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015576 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019347 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016116 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020254 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008688 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011496 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.022735 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007731 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008859 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013417 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006831 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007915 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011022 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014906 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.017229 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.018871 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.009553 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.016376 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.006966 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010841 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011796 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009985 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.010860 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007811 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008763 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007199 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008123 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008823 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022649 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014570 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016348 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.017621 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015981 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.014151 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015682 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017375 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007276 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007763 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009170 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010656 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011768 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.010172 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.011512 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008263 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009354 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008490 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009681 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008773 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.010243 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016529 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019184 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.006907 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008915 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010743 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010839 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011793 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009983 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.010857 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009650 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015573 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019343 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016113 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020250 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.008686 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011494 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.010654 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.011765 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.010170 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.011510 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008261 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009352 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008488 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009679 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008771 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.010241 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016885 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.021255 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.018703 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.022730 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007729 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008857 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013414 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006830 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007913 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007810 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.008761 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007197 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008121 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008326 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009466 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022645 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011020 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016345 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.017225 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015978 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.009551 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.006964 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007762 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008913 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008822 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014567 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017618 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014148 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017371 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007275 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009168 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014903 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.018867 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.016373 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019180 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.006905 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010740 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.011400 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.007701 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007386 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008428 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015679 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.006779
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= 0.343041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339136 9.228365
2 0.343043 9.334662
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.930740939802320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4857 %
Double Excitation Contribution (+/-): 0.6090 % / 1.9053 %
||T1||/||T2|| : 6.2268
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 | | 0.532523 |
| 2 3 | 2 1 | 65 | | -0.378573 |
| 3 2 | 1 1 | 33 | | 0.532523 |
| 3 2 | 2 1 | 34 | | -0.378573 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009536 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011003 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007273 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012300 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014945 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013975 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007140 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006475 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011299 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018131 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022535 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019673 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024186 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007825 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009707 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014132 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007167 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008306 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006343 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016451 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009929 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010865 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008178 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012900 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007735 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012373 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006677 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011647 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012857 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011123 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012382 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.008910 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010063 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008889 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010062 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010144 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008824 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016298 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.015992 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020022 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013547 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017188 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017738 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020514 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006616 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007744 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009447 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011275 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006709 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007112 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007874 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.006913 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.007988 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006538 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007193 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007172 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011587 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013797 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006645 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007964 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006677 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011647 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012857 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.011123 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.012382 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011299 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018131 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022535 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019673 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024186 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007825 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009707 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014132 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007167 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008306 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006343 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007112 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007874 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.006913 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.007988 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006538 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007193 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007172 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012300 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014945 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013975 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016451 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009929 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008910 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010063 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008889 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010062 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009536 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011003 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008824 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015992 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008178 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013547 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007735 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006616 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009447 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006645 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006475 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010144 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016298 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020022 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017188 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020514 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007744 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011275 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006709 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010865 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012900 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012373 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013797 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007964 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007273 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007140 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017738 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.197470
Printed all double excitations greater than 0.006343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3653 %
Double Excitation Contribution (+/-): 0.6437 % / 1.9910 %
||T1||/||T2|| : 6.0791
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 | | -0.547204 |
| 2 3 | 2 1 | 65 | | 0.370612 |
| 3 2 | 1 1 | 33 | | 0.547204 |
| 3 2 | 2 1 | 34 | | -0.370612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009815 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011315 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008328 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012938 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.015192 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014104 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006829 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006661 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012243 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019146 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.023495 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020478 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025020 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008100 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010010 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014581 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007387 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008556 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006530 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016358 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009817 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010850 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008393 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012757 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007975 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012298 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006886 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012009 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013262 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011469 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012754 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009167 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010363 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009138 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010342 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010520 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009461 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016880 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016908 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020702 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014307 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017737 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018667 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021119 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.006502 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006862 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007950 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009899 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011569 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006861 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006961 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007732 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.006792 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.007835 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007047 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007011 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011860 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013534 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006781 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007782 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006886 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012009 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013262 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.011469 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.012754 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012243 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019146 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023495 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020478 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025020 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.008100 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.010010 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014581 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007387 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008556 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006530 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.006961 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007732 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.006792 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007835 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007047 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007011 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012938 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015192 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014104 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016358 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009817 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.009167 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.010363 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009138 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010342 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009815 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011315 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009461 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.016908 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008393 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014307 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007975 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006862 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009899 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006781 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006661 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010520 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016880 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.020702 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017737 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021119 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.006502 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007950 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011569 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006861 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010850 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012757 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012298 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013534 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007782 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008328 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006829 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018667 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.197348
Printed all double excitations greater than 0.006493
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339151 9.228780
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.934632042161837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4892 %
Double Excitation Contribution (+/-): 0.6081 % / 1.9028 %
||T1||/||T2|| : 6.2312
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 | | 0.532511 |
| 2 3 | 2 1 | 65 | | -0.378594 |
| 3 2 | 1 1 | 33 | | 0.532511 |
| 3 2 | 2 1 | 34 | | -0.378594 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009532 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010999 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007262 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012288 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014935 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013966 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007139 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006471 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011282 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018112 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022513 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019658 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024173 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007823 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009702 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014128 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007166 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008305 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006343 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016444 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009926 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010854 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008169 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012889 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007726 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012363 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006670 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011633 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012840 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011114 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012372 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.008903 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010055 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008882 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010055 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010130 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008812 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016278 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.015972 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019998 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013534 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017173 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017726 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020501 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006612 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007740 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009443 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011272 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006709 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007107 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007867 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.006909 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.007984 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006533 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007188 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007169 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011579 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013789 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006642 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007961 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006670 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011633 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012840 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.011114 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.012372 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011282 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018112 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022513 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019658 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024173 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007823 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009702 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014128 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007166 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008305 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006343 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007107 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007867 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.006909 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.007984 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006533 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007188 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007169 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012288 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014935 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013966 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016444 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009926 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008903 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010055 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008882 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010055 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009532 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010999 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008812 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015972 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008169 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013534 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007726 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006612 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009443 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006642 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006471 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010130 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016278 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019998 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017173 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020501 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007740 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011272 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006709 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010854 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012889 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012363 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013789 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007961 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007262 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007139 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017726 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.006338
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9656180119
Total MP2 energy: -107.2678875051
Total CC2 energy: -107.2713291316
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2433115 | 6.62084 | 53400.702 | 92.43 |
| ^1A1 | 2 | 0.3138812 | 8.54114 | 68888.953 | 92.84 |
| ^1A1 | 3 | 0.3202113 | 8.71339 | 70278.252 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2425661 | 6.60056 | 53237.114 | 96.95 |
| ^3A1 | 2 | 0.3082561 | 8.38808 | 67654.397 | 97.60 |
| ^3A1 | 3 | 0.3122145 | 8.49579 | 68523.153 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2475186 | 6.73532 | 54324.048 | 92.52 |
| ^1B1 | 2 | 0.3109469 | 8.46130 | 68244.958 | 92.43 |
| ^1B1 | 3 | 0.3265580 | 8.88610 | 71671.201 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2467913 | 6.71553 | 54164.427 | 97.33 |
| ^3B1 | 2 | 0.3099087 | 8.43305 | 68017.100 | 97.04 |
| ^3B1 | 3 | 0.3246958 | 8.83542 | 71262.485 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2475186 | 6.73532 | 54324.048 | 92.52 |
| ^1B2 | 2 | 0.3109469 | 8.46130 | 68244.958 | 92.43 |
| ^1B2 | 3 | 0.3265580 | 8.88610 | 71671.201 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2467913 | 6.71553 | 54164.427 | 97.33 |
| ^3B2 | 2 | 0.3099087 | 8.43305 | 68017.100 | 97.04 |
| ^3B2 | 3 | 0.3246958 | 8.83542 | 71262.485 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3138814 | 8.54115 | 68889.010 | 92.57 |
| ^1A2 | 2 | 0.3150856 | 8.57392 | 69153.296 | 92.79 |
| ^1A2 | 3 | 0.3804947 | 10.35379 | 83508.927 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3122122 | 8.49573 | 68522.665 | 97.45 |
| ^3A2 | 2 | 0.3148087 | 8.56638 | 69092.532 | 97.32 |
| ^3A2 | 3 | 0.3795927 | 10.32924 | 83310.978 | 97.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0280176289
2 ^1A1 -106.9574479619
3 ^1A1 -106.9511178521
1 ^3A1 -107.0287629914
2 ^3A1 -106.9630730138
3 ^3A1 -106.9591146733
1 ^1B1 -107.0238105548
2 ^1B1 -106.9603822202
3 ^1B1 -106.9447711109
1 ^3B1 -107.0245378401
2 ^3B1 -106.9614204170
3 ^3B1 -106.9466333555
1 ^1B2 -107.0238105548
2 ^1B2 -106.9603822202
3 ^1B2 -106.9447711109
1 ^3B2 -107.0245378401
2 ^3B2 -106.9614204170
3 ^3B2 -106.9466333555
1 ^1A2 -106.9574477023
2 ^1A2 -106.9562435291
3 ^1A2 -106.8908344592
1 ^3A2 -106.9591168950
2 ^3A2 -106.9565203893
3 ^3A2 -106.8917363838
Total SCF energy: -106.9656180119
Total RSTAR energy: -107.2713291316
Total CCSD energy: -107.2640003015
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2827624 | 7.69436 | 62059.166 | 95.47 |
| ^1A1 | 2 | 0.3425536 | 9.32136 | 75181.814 | 95.39 |
| ^1A1 | 3 | 0.3577188 | 9.73402 | 78510.194 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2810196 | 7.64693 | 61676.674 | 98.38 |
| ^3A1 | 2 | 0.3326100 | 9.05078 | 72999.451 | 98.67 |
| ^3A1 | 3 | 0.3389787 | 9.22408 | 74397.218 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2787800 | 7.58599 | 61185.128 | 95.27 |
| ^1B1 | 2 | 0.3484381 | 9.48148 | 76473.312 | 95.52 |
| ^1B1 | 3 | 0.3584473 | 9.75385 | 78670.091 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2758107 | 7.50519 | 60533.457 | 98.46 |
| ^3B1 | 2 | 0.3461408 | 9.41897 | 75969.131 | 98.46 |
| ^3B1 | 3 | 0.3553114 | 9.66852 | 77981.845 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2787800 | 7.58599 | 61185.128 | 95.27 |
| ^1B2 | 2 | 0.3484381 | 9.48148 | 76473.312 | 95.52 |
| ^1B2 | 3 | 0.3584473 | 9.75385 | 78670.091 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2758107 | 7.50519 | 60533.457 | 98.46 |
| ^3B2 | 2 | 0.3461408 | 9.41897 | 75969.131 | 98.46 |
| ^3B2 | 3 | 0.3553114 | 9.66852 | 77981.845 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3425546 | 9.32139 | 75182.048 | 95.26 |
| ^1A2 | 2 | 0.3438936 | 9.35782 | 75475.925 | 95.49 |
| ^1A2 | 3 | 0.4153599 | 11.30252 | 91160.955 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3389782 | 9.22407 | 74397.125 | 98.57 |
| ^3A2 | 2 | 0.3434092 | 9.34464 | 75369.613 | 98.49 |
| ^3A2 | 3 | 0.4140497 | 11.26686 | 90873.398 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9812379334
2 ^1A1 -106.9214467486
3 ^1A1 -106.9062815315
1 ^3A1 -106.9829806942
2 ^3A1 -106.9313903282
3 ^3A1 -106.9250216303
1 ^1B1 -106.9852203442
2 ^1B1 -106.9155622487
3 ^1B1 -106.9055529886
1 ^3B1 -106.9881895725
2 ^3B1 -106.9178594663
3 ^3B1 -106.9086888704
1 ^1B2 -106.9852203442
2 ^1B2 -106.9155622487
3 ^1B2 -106.9055529886
1 ^3B2 -106.9881895725
2 ^3B2 -106.9178594663
3 ^3B2 -106.9086888704
1 ^1A2 -106.9214456813
2 ^1A2 -106.9201066786
3 ^1A2 -106.8486404255
1 ^3A2 -106.9250220571
2 ^3A2 -106.9205910747
3 ^3A2 -106.8499506296
Total SCF energy: -106.9656180119
Total RSTAR energy: -107.2640003015
Total CC3 energy: -107.2737834704
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2788570 | 7.58809 | 61202.041 | 91.63 |
| ^1A1 | 2 | 0.3419691 | 9.30545 | 75053.549 | 92.47 |
| ^1A1 | 3 | 0.3548807 | 9.65679 | 77887.302 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2774911 | 7.55092 | 60902.251 | 96.67 |
| ^3A1 | 2 | 0.3337293 | 9.08124 | 73245.119 | 97.67 |
| ^3A1 | 3 | 0.3391490 | 9.22871 | 74434.608 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2769944 | 7.53740 | 60793.253 | 91.91 |
| ^1B1 | 2 | 0.3458051 | 9.40983 | 75895.441 | 91.92 |
| ^1B1 | 3 | 0.3575668 | 9.72989 | 78476.844 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2749554 | 7.48192 | 60345.731 | 97.18 |
| ^3B1 | 2 | 0.3440429 | 9.36188 | 75508.679 | 97.00 |
| ^3B1 | 3 | 0.3548975 | 9.65725 | 77890.988 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2769944 | 7.53740 | 60793.253 | 91.91 |
| ^1B2 | 2 | 0.3458051 | 9.40983 | 75895.441 | 91.92 |
| ^1B2 | 3 | 0.3575668 | 9.72989 | 78476.844 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2749554 | 7.48192 | 60345.731 | 97.18 |
| ^3B2 | 2 | 0.3440429 | 9.36188 | 75508.679 | 97.00 |
| ^3B2 | 3 | 0.3548975 | 9.65725 | 77890.988 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3419712 | 9.30551 | 75054.008 | 92.20 |
| ^1A2 | 2 | 0.3433474 | 9.34296 | 75356.034 | 92.40 |
| ^1A2 | 3 | 0.4143825 | 11.27592 | 90946.441 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3391514 | 9.22878 | 74435.134 | 97.49 |
| ^3A2 | 2 | 0.3430425 | 9.33466 | 75289.132 | 97.37 |
| ^3A2 | 3 | 0.4133189 | 11.24698 | 90713.003 | 97.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9949264492
2 ^1A1 -106.9318143364
3 ^1A1 -106.9189028080
1 ^3A1 -106.9962923943
2 ^3A1 -106.9400541508
3 ^3A1 -106.9346344401
1 ^1B1 -106.9967890256
2 ^1B1 -106.9279783940
3 ^1B1 -106.9162166553
1 ^3B1 -106.9988280861
2 ^3B1 -106.9297406114
3 ^3B1 -106.9188860119
1 ^1B2 -106.9967890256
2 ^1B2 -106.9279783940
3 ^1B2 -106.9162166553
1 ^3B2 -106.9988280861
2 ^3B2 -106.9297406114
3 ^3B2 -106.9188860119
1 ^1A2 -106.9318122450
2 ^1A2 -106.9304361138
3 ^1A2 -106.8594009923
1 ^3A2 -106.9346320422
2 ^3A2 -106.9307409398
3 ^3A2 -106.8604646112
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 25019.597 33561.911
Date and time (Linux) : Thu Jan 23 07:00:18 2020
Host name : nazare082.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 57 minutes 7 seconds
Total wall time used in DALTON: 9 hours 19 minutes 24 seconds
Date and time (Linux) : Thu Jan 23 07:00:18 2020
Host name : nazare082.cluster
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