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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-23.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:40:54 2020
Host name : nazare082.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 0.62030285 Isotope 1
3 : 0.00000000 0.00000000 -1.67969715 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 -1.6796971471
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.590161 0.000000 1.000000 0.000000
IC 7.590161 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 66583.44 MHz ( 2.220984 cm-1)
@ Nuclear repulsion energy : 11.739130434783 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 0.54363424 1.38178031 4.60912299
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: 4.89 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
-26.383288 -2.576268 -1.558616 -0.685604 -0.180306
-0.105117
Huckel EWMO eigenvalues for symmetry : 2
-0.739660 -0.120340
Huckel EWMO eigenvalues for symmetry : 3
-0.739660 -0.120340
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:40:55 2020
Host name : nazare082.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.24 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -106.789255385 1.97D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.969566
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.900772071 7.81D-01 -1.12D-01 4 1 1 0
Virial theorem: -V/T = 2.005260
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.921609336 1.56D-01 -2.08D-02 4 1 1 0
Virial theorem: -V/T = 1.992010
@ MULPOP Li 0.55; F -0.55;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.923543646 3.06D-02 -1.93D-03 4 1 1 0
Virial theorem: -V/T = 1.993909
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 5 -106.923743491 7.16D-03 -2.00D-04 4 1 1 0
Virial theorem: -V/T = 1.993864
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 6 -106.923755964 1.58D-03 -1.25D-05 4 1 1 0
Virial theorem: -V/T = 1.993879
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 7 -106.923756541 2.58D-04 -5.77D-07 4 1 1 0
Virial theorem: -V/T = 1.993883
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 8 -106.923756549 3.02D-05 -8.51D-09 4 1 1 0
Virial theorem: -V/T = 1.993883
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 9 -106.923756549 4.14D-06 -1.35D-10 4 1 1 0
Virial theorem: -V/T = 1.993883
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 10 -106.923756549 8.36D-07 -2.15D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.923756549440 8.36D-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 -26.12418708 -2.39567830 -1.41236816 -0.53265024 0.00132465
0.04816892 0.06132341 0.13719115 0.17191386 0.18876044
0.22041354 0.35089453 0.43597080 0.44870164 0.46712134
0.50914755 0.61540150 0.73755205 0.83744378 0.93449449
1.00704011 1.08853017 1.21598809 1.25856516
2 B1 -0.52224321 0.03442842 0.11805061 0.19810166 0.31475155
0.46343306 0.49657962 0.58278232 0.68114408 0.94588807
1.10268730 1.25737909 1.36709123 1.37212119 1.48003248
1.57047702 1.94933443 2.55294284 3.14693131 4.38836029
4.78437060
3 B2 -0.52224321 0.03442842 0.11805061 0.19810166 0.31475155
0.46343306 0.49657962 0.58278232 0.68114408 0.94588807
1.10268730 1.25737909 1.36709123 1.37212119 1.48003248
1.57047702 1.94933443 2.55294284 3.14693131 4.38836029
4.78437060
4 A2 0.17191386 0.46712134 0.50914755 1.00704011 1.21598809
1.25856516 1.33563203 1.99771486 2.34951237 4.84299308
5.91028544 12.08537847 12.09288184 15.22474689 15.54900480
31.86355383
E(LUMO) : 0.00132465 au (symmetry 1)
- E(HOMO) : -0.52224321 au (symmetry 2)
------------------------------------------
gap : 0.52356786 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.495 0.974
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.923756549440
@ Nuclear repulsion: 11.739130434783
@ Electronic energy: -118.662886984222
@ Final gradient norm: 0.000000835849
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 0.9902 0.1236 -0.0433 -0.0045 -0.0396 -0.0459
2 Li :s 0.0001 0.0235 -0.1044 0.2059 -0.1008 -0.0834 0.0559
3 Li :s 0.0004 0.0298 -0.0887 0.1071 -10.7940 -13.3184 -36.0375
4 Li :s 0.0007 -0.0525 0.0212 -0.0515 19.0610 25.5834 63.1738
5 Li :s -0.0000 0.0021 -0.0011 0.0027 -2.7607 -2.9046 -6.1828
6 Li :pz -0.0000 -0.0138 -0.0647 0.1356 0.0211 -0.0069 -0.0301
7 Li :pz 0.0006 -0.0501 0.0670 -0.0097 -0.0690 1.4588 -0.7109
8 Li :pz -0.0000 -0.0004 -0.0009 -0.0229 -0.0305 0.9978 -1.0032
9 Li :pz 0.0000 -0.0000 0.0002 0.0014 0.4751 -1.3512 0.7021
10 Li :dxx 0.0000 -0.0003 0.0030 -0.0103 0.0338 -0.0230 0.0820
11 Li :dyy 0.0000 -0.0003 0.0030 -0.0103 0.0338 -0.0230 0.0820
12 Li :dzz -0.0000 -0.0078 -0.0120 0.0198 -0.0267 0.3453 -0.0779
13 Li :dxx -0.0002 -0.0031 0.0111 -0.0092 -0.1441 -0.1536 -0.2925
14 Li :dyy -0.0002 -0.0031 0.0111 -0.0092 -0.1441 -0.1536 -0.2925
15 Li :dzz 0.0000 -0.0026 0.0182 -0.0015 0.0129 -0.8159 -0.0892
16 Li :dxx -0.0001 0.0069 -0.0014 0.0062 -2.0640 -2.9025 -6.9109
17 Li :dyy -0.0001 0.0069 -0.0014 0.0062 -2.0640 -2.9025 -6.9109
18 Li :dzz -0.0001 0.0076 -0.0045 -0.0119 -2.1200 -2.7098 -6.8937
19 Li :fxxz 0.0000 0.0040 -0.0071 0.0006 0.0105 -0.0883 0.0412
20 Li :fyyz 0.0000 0.0040 -0.0071 0.0006 0.0105 -0.0883 0.0412
21 Li :fzzz 0.0000 0.0011 -0.0127 0.0124 -0.0050 0.0210 -0.0221
22 Li :fxxz -0.0000 0.0034 -0.0053 0.0034 0.0202 -0.1768 0.0954
23 Li :fyyz -0.0000 0.0034 -0.0053 0.0034 0.0202 -0.1768 0.0954
24 Li :fzzz -0.0000 0.0039 -0.0064 -0.0003 0.0246 -0.1918 0.1088
25 Li :g500 0.0000 0.0004 -0.0002 -0.0002 0.0073 -0.0068 0.0136
26 Li :g500 0.0000 0.0007 -0.0003 -0.0005 0.0147 -0.0135 0.0273
27 Li :g500 0.0000 0.0005 -0.0014 -0.0011 0.0018 0.0513 0.0060
28 Li :g500 0.0000 0.0004 -0.0002 -0.0002 0.0073 -0.0068 0.0136
29 Li :g500 0.0000 0.0005 -0.0014 -0.0011 0.0018 0.0513 0.0060
30 Li :g500 0.0000 -0.0003 -0.0024 0.0008 -0.0083 0.0751 -0.0183
31 F :s 1.0018 -0.0018 0.0081 0.0017 -0.0008 0.0017 -0.0022
32 F :s 0.0076 0.0939 -0.9389 -0.0403 0.0205 0.0428 -0.0351
33 F :s 0.0003 -0.0027 -0.0005 -0.0197 0.0121 -0.0253 0.0290
34 F :s -0.0025 -0.0000 0.0029 0.0083 0.0209 -0.0075 0.0308
35 F :s -0.0045 0.0278 0.0397 -0.0648 0.0356 -1.0769 0.4229
36 F :pz -0.0009 -0.0548 0.0434 -0.9640 0.0042 0.0324 -0.0052
37 F :pz 0.0004 0.0031 -0.0045 -0.0056 0.0121 -0.0952 0.0515
38 F :pz 0.0002 -0.0109 0.0120 0.0710 -0.0530 0.4041 -0.2175
39 F :pz 0.0004 -0.0005 -0.0094 -0.0310 -0.0121 0.2943 -0.1387
46 F :dxx 0.0003 -0.0016 -0.0028 -0.0127 0.0119 -0.0180 0.0278
47 F :dyy 0.0003 -0.0016 -0.0028 -0.0127 0.0119 -0.0180 0.0278
48 F :dzz 0.0003 0.0040 -0.0116 -0.0014 0.0131 -0.0398 0.0321
52 F :fxxz 0.0000 0.0014 -0.0009 -0.0066 0.0052 -0.0372 0.0201
53 F :fyyz 0.0000 0.0014 -0.0009 -0.0066 0.0052 -0.0372 0.0201
54 F :fzzz 0.0000 0.0001 0.0008 -0.0098 0.0048 -0.0360 0.0197
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0570 0.0000 0.0532 0.0274 -0.1087 -0.0676 0.2522
2 Li :s -0.0955 0.0000 0.2547 -0.0524 -0.0730 0.0750 0.5445
3 Li :s -25.4671 -0.0000 61.6859 -6.3330 -43.3161 -41.0437 -43.3516
4 Li :s 50.1681 0.0000-103.0050 10.4029 87.9847 76.2200 54.0003
5 Li :s -3.6392 -0.0000 6.6300 -0.5180 -4.3472 -3.5502 -2.6753
6 Li :pz -0.0071 -0.0000 -0.0537 0.0069 -0.0811 -0.0231 -0.0392
7 Li :pz 4.0586 0.0000 1.7586 -0.4303 9.1162 2.8526 -15.2585
8 Li :pz 2.0555 0.0000 0.8434 -2.3844 2.2017 -0.8509 -1.7239
9 Li :pz -0.9651 0.0000 -0.3117 0.8444 -0.6087 0.2512 0.4320
10 Li :dxx 0.1229 0.4137 0.0122 0.3059 0.0335 -0.3552 -0.1000
11 Li :dyy 0.1229 -0.4137 0.0122 0.3059 0.0335 -0.3552 -0.1000
12 Li :dzz 0.3908 0.0000 0.0855 -0.8059 0.8960 0.5905 -2.4662
13 Li :dxx -1.2414 -1.8576 -0.2771 -1.1568 -1.7320 1.4850 2.2521
14 Li :dyy -1.2414 1.8576 -0.2771 -1.1568 -1.7320 1.4850 2.2521
15 Li :dzz -0.0873 -0.0000 0.6229 2.5433 0.0054 -2.2032 4.8989
16 Li :dxx -5.4967 0.9145 12.1433 -0.8382 -10.7886 -9.9609 -6.5054
17 Li :dyy -5.4967 -0.9145 12.1433 -0.8382 -10.7886 -9.9609 -6.5054
18 Li :dzz -6.3787 -0.0000 11.5680 -2.1567 -11.5062 -9.1003 -6.7402
19 Li :fxxz -0.2021 0.0135 -0.0896 0.1562 -0.4391 0.0758 0.4492
20 Li :fyyz -0.2021 -0.0135 -0.0896 0.1562 -0.4391 0.0758 0.4492
21 Li :fzzz 0.0253 0.0000 0.0321 -0.0690 0.0786 0.0028 -0.1969
22 Li :fxxz -0.4731 -0.0384 -0.2661 0.1460 -1.1023 -0.3937 1.9158
23 Li :fyyz -0.4731 0.0384 -0.2661 0.1460 -1.1023 -0.3937 1.9158
24 Li :fzzz -0.4434 -0.0000 -0.2343 0.3788 -1.0130 0.2299 1.1196
25 Li :g500 0.0478 0.1412 0.0270 0.0890 0.0327 -0.1486 -0.0428
26 Li :g500 0.0955 -0.0000 0.0541 0.1780 0.0655 -0.2972 -0.0857
27 Li :g500 0.0545 0.1418 0.0120 -0.0841 0.0563 0.0665 -0.5321
28 Li :g500 0.0478 -0.1412 0.0270 0.0890 0.0327 -0.1486 -0.0428
29 Li :g500 0.0545 -0.1418 0.0120 -0.0841 0.0563 0.0665 -0.5321
30 Li :g500 0.0417 0.0000 0.0066 -0.2021 0.1054 0.2365 -0.6390
31 F :s -0.0047 0.0000 -0.0009 -0.0176 -0.0091 -0.0253 0.0286
32 F :s -0.0889 -0.0000 -0.0158 0.0384 0.0986 -0.1594 0.0687
33 F :s 0.0445 -0.0000 0.0090 0.2552 0.1149 0.3338 -0.3743
34 F :s 0.1938 -0.0000 0.0831 0.5267 0.5225 0.8355 -1.3559
35 F :s -3.9056 -0.0000 -1.9293 -1.3402 -9.0754 -5.9883 17.3894
36 F :pz 0.0352 -0.0000 0.0603 0.0974 0.0034 0.0213 0.0897
37 F :pz -0.1937 -0.0000 -0.0827 0.2389 -0.3994 0.1302 0.3698
38 F :pz 0.7989 0.0000 0.3417 -1.0328 1.6602 -0.5286 -1.5796
39 F :pz 0.9054 0.0000 0.4690 0.1031 2.1469 0.7595 -3.4924
40 F :dxx 0.0010 0.0002 0.0003 0.0069 0.0029 0.0094 -0.0100
41 F :dyy 0.0010 -0.0002 0.0003 0.0069 0.0029 0.0094 -0.0100
42 F :dzz 0.0021 -0.0000 0.0002 0.0071 0.0058 0.0082 -0.0120
43 F :dxx 0.0049 0.0001 0.0013 0.0191 0.0109 0.0239 -0.0275
44 F :dyy 0.0049 -0.0001 0.0013 0.0191 0.0109 0.0239 -0.0275
45 F :dzz 0.0000 -0.0000 -0.0007 0.0186 0.0026 0.0270 -0.0283
46 F :dxx 0.0814 0.0003 0.0250 0.2740 0.1941 0.3726 -0.4982
47 F :dyy 0.0814 -0.0003 0.0250 0.2740 0.1941 0.3726 -0.4982
48 F :dzz 0.0062 -0.0000 -0.0009 0.2931 0.0524 0.4081 -0.4171
52 F :fxxz -0.0708 0.0001 -0.0308 0.0982 -0.1467 0.0438 0.1455
53 F :fyyz -0.0708 -0.0001 -0.0308 0.0982 -0.1467 0.0438 0.1455
54 F :fzzz -0.0679 -0.0000 -0.0287 0.0956 -0.1426 0.0462 0.1384
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0605 -0.0041 0.0456 0.0009 0.0841 0.0013 -0.0000
2 Li :px -0.0279 -0.1642 -0.3855 0.3342 1.5529 -0.1005 0.0000
3 Li :px -0.0234 0.6503 2.2087 -1.1926 -2.5142 -0.1157 0.0000
4 Li :px 0.0033 -1.3470 -1.2345 0.4718 0.8345 0.0403 0.0000
5 Li :dxz -0.0281 0.0931 -0.2203 -0.8984 0.4562 -0.9109 -0.0000
6 Li :dxz 0.0038 -0.3841 0.9965 4.0030 -2.3024 4.1953 -0.0000
7 Li :dxz -0.0225 0.1927 -0.6183 -1.7739 0.6222 -1.0320 0.0000
8 Li :fxxx -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 0.0834
9 Li :fxyy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 -0.2501
10 Li :fxzz -0.0104 0.0157 0.0369 -0.0684 -0.0816 0.2108 -0.0000
11 Li :fxxx -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 -0.2639
12 Li :fxyy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 0.7917
13 Li :fxzz -0.0020 -0.0307 -0.0701 0.1805 0.1758 -0.8847 -0.0000
14 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 0.0065
15 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 -0.0194
16 Li :g500 -0.0022 0.0309 -0.0740 -0.3023 0.1633 -0.3644 0.0000
17 F :px -0.9087 0.0542 -0.1075 0.1506 -0.1754 -0.0404 -0.0000
18 F :px 0.0059 0.0108 0.0096 -0.0633 -0.0230 0.2012 0.0000
19 F :px 0.0099 -0.0485 -0.0421 0.2639 0.1076 -0.8455 -0.0000
20 F :px -0.0358 0.0182 -0.0358 -0.0913 -0.0490 0.9131 -0.0000
23 F :dxz 0.0148 0.0031 0.0070 -0.0241 -0.0219 0.0584 -0.0000
27 F :fxxx -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 -0.0010
28 F :fxyy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 0.0029
29 F :fxzz -0.0052 0.0055 0.0038 -0.0261 -0.0119 0.0730 0.0000
Orbital 8 9 10 11
1 Li :px 0.0376 0.3310 0.0149 0.1047
2 Li :px -1.3094 0.6422 -3.4518 -2.3007
3 Li :px 1.0169 2.0928 0.1959 0.1382
4 Li :px -0.2710 -0.5658 -0.0445 -0.0292
5 Li :dxz 1.9069 -0.6391 -1.6351 2.1738
6 Li :dxz -8.8878 3.1565 3.1914 -10.4414
7 Li :dxz 1.3701 -0.3842 -0.7958 1.0021
8 Li :fxxx -0.0080 0.1665 0.0981 0.1785
9 Li :fxyy -0.0080 0.1665 0.0981 0.1785
10 Li :fxzz 0.2517 0.1827 -0.2564 -0.6145
11 Li :fxxx 0.0397 -0.5401 0.2626 0.0905
12 Li :fxyy 0.0397 -0.5401 0.2626 0.0905
13 Li :fxzz -0.9235 -0.2015 -0.6575 -0.1083
14 Li :g500 0.6237 -0.2333 -0.4973 0.8603
15 Li :g500 0.6237 -0.2333 -0.4973 0.8603
16 Li :g500 0.6141 -0.2022 -0.6148 0.8081
17 F :px 0.2940 -0.1565 -0.1642 -0.3515
18 F :px 0.3778 -0.0559 0.5786 0.4574
19 F :px -1.6084 0.2357 -2.5935 -2.1007
20 F :px 1.8220 -0.9620 5.1300 3.4925
22 F :dxz 0.0025 -0.0026 -0.0039 -0.0264
23 F :dxz 0.0306 0.0295 -0.1589 -0.2770
24 F :fxxx 0.0051 -0.0009 0.0100 0.0097
25 F :fxyy 0.0051 -0.0009 0.0100 0.0097
26 F :fxzz 0.0052 -0.0011 0.0109 0.0068
27 F :fxxx 0.1599 -0.0256 0.2621 0.2107
28 F :fxyy 0.1599 -0.0256 0.2621 0.2107
29 F :fxzz 0.1606 -0.0207 0.2592 0.2286
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0605 -0.0041 0.0456 0.0009 0.0841 0.0013 -0.0000
2 Li :py -0.0279 -0.1642 -0.3855 0.3342 1.5529 -0.1005 0.0000
3 Li :py -0.0234 0.6503 2.2087 -1.1926 -2.5142 -0.1157 -0.0000
4 Li :py 0.0033 -1.3470 -1.2345 0.4718 0.8345 0.0403 -0.0000
5 Li :dyz -0.0281 0.0931 -0.2203 -0.8984 0.4562 -0.9109 0.0000
6 Li :dyz 0.0038 -0.3841 0.9965 4.0030 -2.3024 4.1953 0.0000
7 Li :dyz -0.0225 0.1927 -0.6183 -1.7739 0.6222 -1.0320 0.0000
8 Li :fxxy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 -0.2501
9 Li :fyyy -0.0006 0.0097 0.0300 -0.0058 -0.0761 -0.0855 0.0834
10 Li :fyzz -0.0104 0.0157 0.0369 -0.0684 -0.0816 0.2108 0.0000
11 Li :fxxy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 0.7917
12 Li :fyyy -0.0015 -0.0272 -0.0770 0.0280 0.2183 0.2108 -0.2639
13 Li :fyzz -0.0020 -0.0307 -0.0701 0.1805 0.1758 -0.8847 -0.0000
14 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 -0.0194
15 Li :g500 -0.0001 0.0293 -0.0772 -0.2995 0.1697 -0.3525 0.0065
16 Li :g500 -0.0022 0.0309 -0.0740 -0.3023 0.1633 -0.3644 0.0000
17 F :py -0.9087 0.0542 -0.1075 0.1506 -0.1754 -0.0404 -0.0000
18 F :py 0.0059 0.0108 0.0096 -0.0633 -0.0230 0.2012 0.0000
19 F :py 0.0099 -0.0485 -0.0421 0.2639 0.1076 -0.8455 0.0000
20 F :py -0.0358 0.0182 -0.0358 -0.0913 -0.0490 0.9131 -0.0000
23 F :dyz 0.0148 0.0031 0.0070 -0.0241 -0.0219 0.0584 -0.0000
27 F :fxxy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 0.0029
28 F :fyyy -0.0016 0.0049 0.0040 -0.0257 -0.0110 0.0826 -0.0010
29 F :fyzz -0.0052 0.0055 0.0038 -0.0261 -0.0119 0.0730 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0376 0.3310 0.0149 0.1047
2 Li :py -1.3094 0.6422 -3.4518 -2.3007
3 Li :py 1.0169 2.0928 0.1959 0.1382
4 Li :py -0.2710 -0.5658 -0.0445 -0.0292
5 Li :dyz 1.9069 -0.6391 -1.6351 2.1738
6 Li :dyz -8.8878 3.1565 3.1914 -10.4414
7 Li :dyz 1.3701 -0.3842 -0.7958 1.0021
8 Li :fxxy -0.0080 0.1665 0.0981 0.1785
9 Li :fyyy -0.0080 0.1665 0.0981 0.1785
10 Li :fyzz 0.2517 0.1827 -0.2564 -0.6145
11 Li :fxxy 0.0397 -0.5401 0.2626 0.0905
12 Li :fyyy 0.0397 -0.5401 0.2626 0.0905
13 Li :fyzz -0.9235 -0.2015 -0.6575 -0.1083
14 Li :g500 0.6237 -0.2333 -0.4973 0.8603
15 Li :g500 0.6237 -0.2333 -0.4973 0.8603
16 Li :g500 0.6141 -0.2022 -0.6148 0.8081
17 F :py 0.2940 -0.1565 -0.1642 -0.3515
18 F :py 0.3778 -0.0559 0.5786 0.4574
19 F :py -1.6084 0.2357 -2.5935 -2.1007
20 F :py 1.8220 -0.9620 5.1300 3.4925
22 F :dyz 0.0025 -0.0026 -0.0039 -0.0264
23 F :dyz 0.0306 0.0295 -0.1589 -0.2770
24 F :fxxy 0.0051 -0.0009 0.0100 0.0097
25 F :fyyy 0.0051 -0.0009 0.0100 0.0097
26 F :fyzz 0.0052 -0.0011 0.0109 0.0068
27 F :fxxy 0.1599 -0.0256 0.2621 0.2107
28 F :fyyy 0.1599 -0.0256 0.2621 0.2107
29 F :fyzz 0.1606 -0.0207 0.2592 0.2286
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8274 -1.7000 0.8280 -3.0804 -0.0939 -0.0000 0.1440
2 Li :dxy -3.7153 7.8501 -3.8406 11.5099 0.5535 0.0000 -0.4328
3 Li :dxy 1.8290 -1.6469 0.7480 -1.4356 -0.0678 -0.0000 0.0462
4 Li :fxyz 0.0271 0.1771 0.3919 0.0907 0.1998 0.0000 1.5863
5 Li :fxyz -0.0768 -0.6014 -1.1449 -0.0407 -0.0524 -0.0000 -1.0329
6 Li :g500 0.2824 -0.5950 0.2824 -1.0723 -0.1684 -0.2887 0.0479
7 Li :g500 0.2824 -0.5950 0.2824 -1.0723 -0.1684 0.2887 0.0479
8 Li :g500 0.2836 -0.5781 0.3243 -1.1084 0.6497 -0.0000 -0.0090
9 F :dxy 0.0005 0.0009 -0.0006 -0.0028 0.0126 -0.0000 0.0083
10 F :dxy 0.0003 -0.0007 -0.0102 -0.0037 -0.0120 0.0000 0.0069
11 F :dxy 0.0007 -0.0049 -0.0542 -0.0070 -0.1870 -0.0000 0.0160
13 F :fxyz 0.0001 0.0074 0.0151 0.0062 0.0372 0.0000 0.0269
Orbital 8 9 10
1 Li :dxy -0.8394 -0.4306 0.1839
2 Li :dxy 9.8815 0.0352 0.5962
3 Li :dxy -0.9518 0.0100 -0.0468
4 Li :fxyz -0.0916 -0.9396 0.3496
5 Li :fxyz 0.0245 0.2376 -0.2236
6 Li :g500 -1.0874 0.0545 -0.0836
7 Li :g500 -1.0874 0.0545 -0.0836
8 Li :g500 -1.1328 -0.4405 -0.0411
9 F :dxy 0.0009 -0.0035 -0.0393
10 F :dxy 0.0150 0.1616 -0.0250
11 F :dxy 0.1236 1.5671 -0.0394
12 F :fxyz -0.0019 0.0010 -0.0917
13 F :fxyz -0.0006 0.0057 1.0579
14 F :g500 -0.0023 -0.0326 -0.0262
15 F :g500 -0.0023 -0.0326 -0.0262
16 F :g500 -0.0027 -0.0313 -0.0287
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 -26.1242
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.3957
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 : -107.2231826520926177
Iter. 1: Coupled cluster CC2 energy : -107.2230759571393293
Iter. 2: Coupled cluster CC2 energy : -107.2256904984171513
Iter. 3: Coupled cluster CC2 energy : -107.2264695146413658
Iter. 4: Coupled cluster CC2 energy : -107.2263463059114486
Iter. 5: Coupled cluster CC2 energy : -107.2263369780385460
Iter. 6: Coupled cluster CC2 energy : -107.2263520366705478
Iter. 7: Coupled cluster CC2 energy : -107.2263536440731713
Iter. 8: Coupled cluster CC2 energy : -107.2263528545828279
Iter. 9: Coupled cluster CC2 energy : -107.2263528329719122
Iter. 10: Coupled cluster CC2 energy : -107.2263528007355404
Iter. 11: Coupled cluster CC2 energy : -107.2263527848335656
Iter. 12: Coupled cluster CC2 energy : -107.2263527999943591
Iter. 13: Coupled cluster CC2 energy : -107.2263528019754375
CC2 energy converged to within 0.10D-07 is -107.226352801975
Final 2-norm of the CC vector function: 2.80200422D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9237565494
Total MP2 energy: -107.2231826521
Total CC2 energy: -107.2263528020
+--------------------------------------------+
! 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 0.2473425615 6.7305334722
2 0.3262904033 8.8788135294
3 0.3344536745 9.1009474375
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.979010240484243
@@ 1 2 -106.900062398633182
@@ 1 3 -106.891899127465294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6606 %
Double Excitation Contribution : 7.3394 %
||T1||/||T2|| : 3.5532
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 | | 0.783819 |
| 1 1 | 3 2 | 59 | | -0.466401 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.055305 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.057292 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.055305 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.057292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.192521
Printed all double excitations greater than 0.054183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5515 %
Double Excitation Contribution : 7.4485 %
||T1||/||T2|| : 3.5250
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 | | -0.841518 |
| 1 1 | 4 2 | 60 | | 0.327155 |
| 1 1 | 7 2 | 63 | | -0.208440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.060780 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.059623 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.064940 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.059623 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.064940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.192407
Printed all double excitations greater than 0.054584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1305 %
Double Excitation Contribution : 6.8695 %
||T1||/||T2|| : 3.6820
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 | | 0.575686 |
| 2 2 | 2 1 | 114 | | -0.325131 |
| 3 3 | 1 1 | 144 | | -0.575686 |
| 3 3 | 2 1 | 145 | | 0.325131 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.053079 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.053079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.193008
Printed all double excitations greater than 0.052419
--------------------------
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 0.2466283476 6.7110987239
2 0.3239887751 8.8161830395
3 0.3286850775 8.9439759280
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.979724454366632
@@ 1 2 -106.902364026855295
@@ 1 3 -106.897667724471177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0628 %
Double Excitation Contribution (+/-): 1.0632 % / 1.8740 %
||T1||/||T2|| : 5.7486
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 | | 0.797170 |
| 1 1 | 3 2 | 59 | | -0.477026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.007114 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.009491 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.007310 |
| 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | 0.007484 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007565 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009447 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008002 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.011521 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.011430 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007670 |
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.006866 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.009637 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023709 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.008257 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.014840 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023624 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020262 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015221 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.014490 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.008008 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.008329 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.009958 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.009912 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.012648 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.007913 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.013319 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011824 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.008152 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008965 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.012853 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.014958 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.021701 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025244 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.023859 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.026287 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024808 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028127 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.026419 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.029105 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013102 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014248 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008022 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.008168 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.016631 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017755 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.009529 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.010108 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.010924 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012458 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.007597 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007269 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.007259 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008194 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008258 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011780 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.014559 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.012701 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.014210 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.014471 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.017036 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014602 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.016203 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.008470 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.009263 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009728 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.010364 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007328 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007223 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.012853 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.014958 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.021701 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025244 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.023859 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.026287 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024808 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028127 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.026419 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.029105 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013102 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014248 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008022 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.008168 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.016631 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017755 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.009529 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.010108 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.010924 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012458 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.007597 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007269 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.007259 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008194 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008258 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011780 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.014559 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.012701 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.014210 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.014471 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.017036 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014602 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.016203 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.008470 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.009263 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009728 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.010364 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007328 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.006855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0889 %
Double Excitation Contribution (+/-): 1.0933 % / 1.8178 %
||T1||/||T2|| : 5.7751
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 | | -0.826130 |
| 1 1 | 4 2 | 60 | | 0.331764 |
| 1 1 | 7 2 | 63 | | -0.238296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 64 2 | (+) 2018 | -0.007268 |
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.009749 |
| 1 1 1 1 | 24 2 2 1 | 80 2 | (+) 3162 | -0.007687 |
| 1 1 1 1 | 25 2 2 1 | 81 2 | (+) 3242 | -0.007531 |
| 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | -0.007866 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009696 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.008698 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.011776 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.012027 |
| 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | -0.008060 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.009759 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.025485 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.007938 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | 0.017294 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.025359 |
| 1 1 1 1 | 15 2 2 2 | 71 58 | (-) 2543 | 0.006872 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.020981 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.018043 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.013689 |
| 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | -0.007842 |
| 1 1 1 1 | 25 2 2 2 | 81 58 | (-) 3298 | -0.007221 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.009362 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.011034 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.009084 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.009271 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.007895 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.014810 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.014459 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.023059 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.024123 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.026255 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.028910 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023958 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.026010 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.028781 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.031777 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.011078 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.012120 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.010402 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.010507 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.017118 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.018413 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.009705 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.010374 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.011048 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.012748 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | 0.008468 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.008064 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | -0.007272 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.008328 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.008277 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.009542 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.007805 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.010268 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.009538 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.010447 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.010149 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.011768 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.006956 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.007719 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.014810 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.014459 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.023059 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.024123 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.026255 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.028910 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023958 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.026010 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.028781 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.031777 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.011078 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.012120 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.010402 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.010507 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.017118 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.018413 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.009705 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.010374 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.011048 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.012748 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | 0.008468 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.008064 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | -0.007272 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.008328 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.008277 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.009542 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.007805 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.010268 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.009538 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.010447 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.010149 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.011768 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.006956 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.007719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.006825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6561 %
Double Excitation Contribution (+/-): 0.8969 % / 1.4470 %
||T1||/||T2|| : 6.4547
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 | | 0.544075 |
| 2 2 | 2 1 | 114 | | -0.346096 |
| 3 3 | 1 1 | 144 | | 0.544075 |
| 3 3 | 2 1 | 145 | | -0.346096 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (+) 6342 | -0.006235 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.007237 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.006296 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.008286 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.008013 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.007874 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.006475 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.006836 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.007484 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013040 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.015127 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006271 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008336 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.008605 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.009126 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.012409 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.013039 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007081 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.007271 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010652 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011190 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006381 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006569 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.008874 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.009543 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | -0.006927 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.007243 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | (-) 6414 | -0.006461 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (+) 10310 | -0.006235 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.007237 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.006296 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008286 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.008013 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.007874 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.006475 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.006836 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.007484 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013040 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.015127 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.006271 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.008336 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.008605 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.009126 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.012409 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.013039 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007081 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.007271 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010652 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011190 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006381 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006569 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.008874 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.009543 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | -0.006927 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.007243 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | (-) 10382 | -0.006461 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012334 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018827 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018546 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022047 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009615 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.008009 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013301 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007421 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007943 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006510 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008039 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009543 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012546 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.006371 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008214 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.018527 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.019980 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.010696 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.018262 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.016360 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017006 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.016007 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017694 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019217 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.007499 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.008218 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006177 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006852 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.010336 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011586 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.006505 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.006549 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007225 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.019980 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.010696 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017248 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011319 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006964 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012013 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008201 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009704 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010821 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007109 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018262 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.016360 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011319 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006964 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.006596 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017006 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.016007 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012013 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008201 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017694 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019217 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009704 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010821 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | 0.007499 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | -0.008218 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.006177 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.006852 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.010336 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011586 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007109 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.006505 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.006549 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007225 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.012334 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.018827 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.018546 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022047 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.009615 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.008009 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013301 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007421 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007943 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006510 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008039 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009543 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012546 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006371 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.197642
Printed all double excitations greater than 0.006124
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2665209325 7.2524034933
2 0.3166634350 8.6168503948
3 0.3454485144 9.4001322507
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.959831869509884
@@ 2 2 -106.909689366984324
@@ 2 3 -106.880904287552809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8688 %
Double Excitation Contribution : 7.1312 %
||T1||/||T2|| : 3.6087
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 | | 0.784363 |
| 1 2 | 3 1 | 65 | | -0.463607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.058049 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.058181 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.062905 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.061522 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.053740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.192737
Printed all double excitations greater than 0.053409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6119 %
Double Excitation Contribution : 7.3881 %
||T1||/||T2|| : 3.5405
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 | | 0.818151 |
| 2 1 | 2 2 | 33 | | -0.450778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.058231 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.055827 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062648 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.057071 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.054909 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.192470
Printed all double excitations greater than 0.054362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9091 %
Double Excitation Contribution : 7.0909 %
||T1||/||T2|| : 3.6198
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 | | 0.838837 |
| 1 2 | 4 1 | 66 | | -0.337302 |
| 1 2 | 7 1 | 69 | | 0.209984 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | 0.055781 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.067961 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.058558 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.069772 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.057762 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.060907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.192779
Printed all double excitations greater than 0.053257
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655582915 7.2262087005
2 0.3156117770 8.5882333243
3 0.3436827433 9.3520831749
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.960794510464197
@@ 2 2 -106.910741025007795
@@ 2 3 -106.882670058652948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4802 %
Double Excitation Contribution (+/-): 0.7879 % / 1.7319 %
||T1||/||T2|| : 6.2198
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 | | 0.795375 |
| 1 2 | 3 1 | 65 | | -0.473532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.018922 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.016754 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.012855 |
| 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.011454 |
| 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | -0.007577 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.009136 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.015605 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.026107 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.028675 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.029499 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.030896 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.015412 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.010659 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.019179 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.010743 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.011475 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.011146 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.006755 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.006424 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.007948 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.011336 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.013975 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.012138 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.013549 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.013882 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.016287 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.013778 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.015011 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.008064 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.008872 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.009083 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009751 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007314 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.006979 |
| 2 1 1 1 | 3 35 1 2 | 3 91 | (+) 12063 | -0.007015 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.009166 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.015696 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.009125 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.011927 |
| 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.010922 |
| 2 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.006877 |
| 2 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.008775 |
| 1 1 2 1 | 13 25 1 2 | 75 81 | (-) 10795 | 0.006835 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008694 |
| 1 1 2 1 | 19 25 1 2 | 81 81 | (-) 10801 | 0.006703 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010775 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.009200 |
| 1 1 2 1 | 31 25 1 2 | 93 81 | (-) 10813 | 0.006880 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.009150 |
| 1 1 2 1 | 2 26 1 2 | 64 82 | (-) 10918 | -0.006551 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.012544 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.014533 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021083 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024373 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.023080 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.025331 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.023898 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.026928 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.025165 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.027211 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.012425 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.013575 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (+) 10940 | 0.008129 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.009035 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.015604 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.016775 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | 0.008842 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.009448 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.010048 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.010486 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.007456 |
| 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.008000 |
| 1 1 2 1 | 33 26 1 2 | 95 82 | (+) 10949 | 0.006355 |
| 1 1 2 1 | 33 26 1 2 | 95 82 | (-) 10949 | -0.006405 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.007002 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.010633 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.010667 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.009820 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006658 |
| 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | -0.007191 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018126 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.009433 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.007623 |
| 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | 0.011534 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.017571 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.009811 |
| 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.007055 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.020144 |
| 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.007909 |
| 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | 0.012314 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.006361 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.008117 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.014133 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.015271 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.017040 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.017043 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.009774 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.006898 |
| 1 2 2 2 | 17 7 1 1 | 79 119 | (+) 15891 | -0.008589 |
| 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | -0.007312 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.006898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.006350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1037 %
Double Excitation Contribution (+/-): 1.0232 % / 1.8732 %
||T1||/||T2|| : 5.7902
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 | | 0.828538 |
| 2 1 | 2 2 | 33 | | -0.469609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008103 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007585 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009862 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008596 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009853 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011880 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007595 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.011968 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | -0.007620 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014981 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.016688 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025657 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.024874 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028987 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.024255 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027899 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.029198 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031596 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.012362 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013258 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.009413 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.009377 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.017643 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.018488 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.010045 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.010445 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.011522 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.012903 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.008280 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007750 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.007549 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008399 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014557 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015925 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023654 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025854 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026534 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028835 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.025423 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027763 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.028669 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031371 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.012250 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013289 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009409 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.009427 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.017255 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.018449 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.009807 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.010434 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011222 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.012875 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008153 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007761 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007377 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008400 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.012673 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.007803 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012910 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011211 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.008216 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008197 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013143 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.009807 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013778 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.011597 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015802 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.015059 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015891 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.007632 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008102 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009843 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009881 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.008005 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008469 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.010402 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.026685 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.008193 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.016630 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.025273 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.021052 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.017064 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.014318 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | -0.008119 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | -0.007905 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.009782 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006917 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.007047 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.007889 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012220 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013585 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.012647 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.013886 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.014115 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.015463 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.014325 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015726 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.007527 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.008031 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009178 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009796 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.006925 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.010628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.006807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3868 %
Double Excitation Contribution (+/-): 0.8247 % / 1.7885 %
||T1||/||T2|| : 6.1047
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 | | 0.839745 |
| 1 2 | 4 1 | 66 | | -0.359098 |
| 1 2 | 7 1 | 69 | | 0.233110 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.034211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.197369
Printed all double excitations greater than 0.032331
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2665209325 7.2524034933
2 0.3166634350 8.6168503948
3 0.3454485144 9.4001322507
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.959831869509870
@@ 3 2 -106.909689366984324
@@ 3 3 -106.880904287552795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8688 %
Double Excitation Contribution : 7.1312 %
||T1||/||T2|| : 3.6087
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 | | 0.784363 |
| 1 3 | 3 1 | 81 | | -0.463607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.053740 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.058049 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.058181 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.062905 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.061522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.192737
Printed all double excitations greater than 0.053409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6119 %
Double Excitation Contribution : 7.3881 %
||T1||/||T2|| : 3.5405
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 | | 0.818151 |
| 3 1 | 2 2 | 33 | | -0.450778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.057071 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.054909 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062063 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.058231 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.055827 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.192470
Printed all double excitations greater than 0.054362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9091 %
Double Excitation Contribution : 7.0909 %
||T1||/||T2|| : 3.6198
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 | | 0.838837 |
| 1 3 | 4 1 | 82 | | -0.337302 |
| 1 3 | 7 1 | 85 | | 0.209984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.057762 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.060907 |
| 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | 0.055781 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.067961 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.058558 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.069772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.192779
Printed all double excitations greater than 0.053257
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655582915 7.2262087005
2 0.3156117770 8.5882333243
3 0.3436827433 9.3520831749
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.960794510464169
@@ 3 2 -106.910741025007795
@@ 3 3 -106.882670058652948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4802 %
Double Excitation Contribution (+/-): 0.7879 % / 1.7319 %
||T1||/||T2|| : 6.2198
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 | | 0.795375 |
| 1 3 | 3 1 | 81 | | -0.473532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 46 2 2 | 45 102 | (-) 13579 | 0.006835 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008694 |
| 3 1 1 1 | 20 46 2 2 | 51 102 | (-) 13585 | 0.006703 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010775 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.009200 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.014533 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024373 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.025331 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.026928 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.027211 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.013575 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.009035 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.016775 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.009448 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.010486 |
| 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.008000 |
| 3 1 1 1 | 3 47 2 2 | 34 103 | (-) 13702 | -0.006405 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.015605 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.026107 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.028675 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.029499 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.030896 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.015412 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.010659 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.019179 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.010743 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.011475 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.010633 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.010667 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.009820 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006658 |
| 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | -0.007191 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.009774 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.011146 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.006755 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007314 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.007623 |
| 4 1 2 1 | 1 46 1 2 | 63 102 | (-) 13597 | 0.006880 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.009150 |
| 4 1 2 1 | 3 47 1 2 | 65 103 | (-) 13733 | -0.006551 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.006361 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018126 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.009433 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.006898 |
| 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.007055 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.020144 |
| 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.007909 |
| 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | 0.012314 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.018922 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.016754 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.012855 |
| 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.011454 |
| 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | -0.007577 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.009136 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.007002 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.007948 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.013975 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.013549 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.016287 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.015011 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.008872 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009751 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.008117 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.014133 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.015271 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.017040 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.017043 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.006979 |
| 1 1 3 1 | 29 55 1 2 | 107 111 | (+) 14847 | -0.007015 |
| 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.011534 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.017571 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.009811 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.009166 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.015696 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.009125 |
| 3 2 1 2 | 21 20 1 1 | 21 132 | (+) 17575 | 0.008775 |
| 3 2 1 2 | 18 28 2 1 | 49 140 | (+) 18675 | -0.008589 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.011927 |
| 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.010922 |
| 1 2 3 2 | 55 17 1 1 | 133 129 | (+) 17285 | -0.006877 |
| 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | -0.007312 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.006898 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.023080 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.025165 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.013778 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.015604 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.009083 |
| 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.007456 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.012544 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.006424 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.012138 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.012425 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.008064 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | -0.008842 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.010048 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021083 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.011336 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.023898 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.013882 |
| 2 1 3 2 | 20 40 1 1 | 83 102 | (+) 32893 | -0.008129 |
| 2 1 3 2 | 4 53 1 1 | 67 115 | (+) 34099 | -0.006355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.006350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1037 %
Double Excitation Contribution (+/-): 1.0232 % / 1.8732 %
||T1||/||T2|| : 5.7902
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 | | 0.828538 |
| 3 1 | 2 2 | 33 | | -0.469609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008103 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007585 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009862 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008596 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009853 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011880 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.007595 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.011968 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | -0.007620 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015925 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025854 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028835 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027763 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031371 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013289 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.009427 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.018449 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.010434 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.012875 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.007761 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008400 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014981 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016688 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025657 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.024874 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028987 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024255 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027899 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029198 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031596 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.012362 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013258 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009413 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.009377 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.017643 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.018488 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.010045 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.010445 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011522 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.012903 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.008280 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.007750 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007549 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008399 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.012673 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.007803 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012910 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011211 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.008216 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008197 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.007889 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013585 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013886 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015463 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015726 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008031 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009796 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.008005 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.006925 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008469 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.010402 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.026685 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.008193 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.016630 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.025273 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.021052 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.017064 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.014318 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | -0.008119 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | -0.007905 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.009782 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.010628 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013143 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.009807 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.013778 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.011597 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.015802 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.015059 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.015891 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.007632 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.008102 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009843 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009881 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.006917 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.028669 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.012250 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.009409 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.017255 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.009807 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.011222 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.008153 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.007377 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.007047 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012220 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.012647 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.014115 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.014325 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.007527 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009178 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014557 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023654 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.026534 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.025423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.006807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3868 %
Double Excitation Contribution (+/-): 0.8247 % / 1.7885 %
||T1||/||T2|| : 6.1047
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 | | 0.839745 |
| 1 3 | 4 1 | 82 | | -0.359098 |
| 1 3 | 7 1 | 85 | | 0.233110 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.034211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.197369
Printed all double excitations greater than 0.032331
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3344541402 9.1009601104
2 0.3356574713 9.1337044149
3 0.4015545478 10.9268550826
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.891898661746353
@@ 4 2 -106.890695330659469
@@ 4 3 -106.824798254133768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8920 %
Double Excitation Contribution : 7.1080 %
||T1||/||T2|| : 3.6151
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 | | 0.574941 |
| 2 3 | 2 1 | 65 | | -0.324700 |
| 3 2 | 1 1 | 33 | | 0.574961 |
| 3 2 | 2 1 | 34 | | -0.324710 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012600 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020377 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.015423 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.013765 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015034 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022546 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.021973 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.024042 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015449 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.013385 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026423 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.040784 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.044767 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042685 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.046570 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.020353 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016980 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027693 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015371 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016346 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013591 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.023328 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.012199 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.014679 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013858 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020814 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.019439 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.022003 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011815 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.031250 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.019674 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.027967 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023917 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023739 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036345 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039697 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037536 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041266 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017405 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014426 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.024254 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.013531 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.014998 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.011930 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.014378 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014124 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012639 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020636 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.010796 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012928 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011815 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031249 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.019674 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026422 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.040781 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044765 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042684 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046570 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.020353 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.016980 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027692 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015370 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016345 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013590 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014378 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.014124 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012639 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022545 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.021972 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024041 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.023328 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012199 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014679 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.027966 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023915 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020376 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.015422 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.013765 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013858 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012599 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015448 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.013385 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023738 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036343 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039695 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037535 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041266 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017405 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.014425 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024253 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.013530 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.014997 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.011930 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020813 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019438 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.022003 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020636 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.010796 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012927 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.192761
Printed all double excitations greater than 0.010664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0952 %
Double Excitation Contribution : 6.9048 %
||T1||/||T2|| : 3.6719
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 | | 0.578140 |
| 2 3 | 2 1 | 65 | | -0.321769 |
| 3 2 | 1 1 | 33 | | -0.577932 |
| 3 2 | 2 1 | 34 | | 0.321650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012669 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020497 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.015506 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.013842 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.019764 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020839 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023147 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015534 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013460 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.023480 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.039463 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.044498 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042532 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.046756 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.020401 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.017080 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027823 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015446 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016427 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013663 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.022938 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.011985 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014489 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.013156 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.019765 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.019049 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021397 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011892 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.031457 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.019799 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.028134 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.024054 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.023480 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.036157 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.039757 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037670 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041613 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.017609 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.014558 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024480 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013673 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015164 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012029 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.014234 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.013985 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012516 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020612 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.010838 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012915 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011895 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.031466 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.019805 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023495 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.039479 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044511 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042544 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046773 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.020409 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.017087 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027834 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015452 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016433 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013667 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014238 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.013989 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012521 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.019775 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.020847 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.023153 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022944 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011989 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014496 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028144 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024064 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020505 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.015512 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.013846 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.013164 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012674 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015540 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.013464 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023494 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036171 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039769 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037681 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041628 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017616 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.014564 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024490 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.013678 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015169 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012032 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.019774 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.019056 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.021402 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020618 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.010842 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192972
Printed all double excitations greater than 0.010511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6512 %
Double Excitation Contribution : 7.3488 %
||T1||/||T2|| : 3.5507
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 | | 0.340292 |
| 2 3 | 2 1 | 65 | | 0.556784 |
| 3 2 | 1 1 | 33 | | 0.340203 |
| 3 2 | 2 1 | 34 | | 0.556626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.013823 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.012016 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.014832 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.012740 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.021621 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.040839 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.041238 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.042422 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013817 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012496 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017447 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023726 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029889 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025388 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.030335 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.011683 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011725 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.017374 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.043673 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020687 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015533 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026605 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014706 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015618 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012832 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019080 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.036845 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.036257 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.037983 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.013376 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.021646 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.013604 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.018146 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015062 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015503 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020359 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.026511 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.021598 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.026882 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.015203 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.028823 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.018064 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.026407 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.023018 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018700 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.015347 |
| 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | 0.012914 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.038512 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.018140 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.013021 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.023418 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.012924 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.014278 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.011243 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013110 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.021655 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.013605 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017444 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023736 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.029902 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025395 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.030337 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.011684 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011729 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.017382 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.028835 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.018070 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.026415 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.023024 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018706 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.015352 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.040849 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.041253 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.042438 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.043685 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.020692 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015538 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026614 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014710 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015623 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012835 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.018147 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015068 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.013829 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.012020 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.014837 |
| 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | 0.012917 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019079 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012498 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.013378 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015499 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020367 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.026523 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.021603 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.026883 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015210 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.012743 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.036855 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.036270 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.037997 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.038523 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.018145 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013025 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.023425 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.012928 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.014282 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.011246 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.021621 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013110 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192511
Printed all double excitations greater than 0.010843
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3326013285 9.0505425378
2 0.3353765488 9.1260601239
3 0.4003945038 10.8952886780
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.893751473501794
@@ 4 2 -106.890976253193287
@@ 4 3 -106.825958298193456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5554 %
Double Excitation Contribution (+/-): 0.7247 % / 1.7199 %
||T1||/||T2|| : 6.3171
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 | | 0.578145 |
| 2 3 | 2 1 | 65 | | -0.341301 |
| 3 2 | 1 1 | 33 | | 0.578045 |
| 3 2 | 2 1 | 34 | | -0.341240 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006316 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009529 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010209 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.007337 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.007737 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.006504 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.006900 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009950 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.010882 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011951 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006633 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007747 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | -0.006402 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006713 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011472 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019413 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.022024 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021129 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023333 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010230 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008526 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013917 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007737 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008236 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006829 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012202 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.006377 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007713 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009034 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006678 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009549 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007945 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010877 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014342 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015640 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.009205 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009851 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013086 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014012 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011325 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011988 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010128 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011053 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017190 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.016614 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019483 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016124 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018549 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019330 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020674 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.008098 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008750 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006692 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007241 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011527 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.012190 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.006489 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006812 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007376 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007558 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.006886 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007517 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006862 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007380 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006606 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010248 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010787 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006657 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006792 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.014345 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.015643 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.009207 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009853 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011474 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019416 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.022028 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021133 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023338 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.010232 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.008527 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013919 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007738 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008237 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006831 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.006887 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007518 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.006863 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007381 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006607 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009953 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.010884 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011953 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012204 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.006378 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007714 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | -0.006490 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.013089 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.014015 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011327 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011990 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009531 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010210 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | -0.007338 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.007738 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | 0.006505 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.006901 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011053 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.016616 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006680 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016127 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007947 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006693 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011528 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006658 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006317 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.006634 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007748 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.006403 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.006714 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010129 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017193 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019486 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018553 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020678 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008752 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007242 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012191 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006813 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007559 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009037 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009551 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010879 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010788 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006793 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019334 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010249 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008099 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.006254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4298 %
Double Excitation Contribution (+/-): 0.7568 % / 1.8134 %
||T1||/||T2|| : 6.1569
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 | | -0.590228 |
| 2 3 | 2 1 | 65 | | 0.330042 |
| 3 2 | 1 1 | 33 | | 0.590492 |
| 3 2 | 2 1 | 34 | | -0.330188 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006471 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009774 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010468 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.007509 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.007920 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (+) 23610 | 0.006664 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.007070 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007340 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011016 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011063 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012009 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006792 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007934 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | -0.006554 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006875 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013368 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020747 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.022909 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021886 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023978 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010509 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008747 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014270 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007929 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008438 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006997 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011945 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007517 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009263 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006771 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009404 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008141 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010841 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.014728 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.016063 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.009452 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.010111 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013417 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014368 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011606 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012285 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010610 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011721 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017869 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017431 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.020116 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016851 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019074 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020109 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021153 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.008359 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008905 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006851 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007410 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011884 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.012444 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (+) 23680 | 0.006684 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006944 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007607 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007698 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.006678 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007304 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.006665 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007176 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006423 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010305 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010402 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006613 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006545 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.014721 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.016055 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009447 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.010106 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013365 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020739 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022899 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021876 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023968 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.010505 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008744 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014264 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007926 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008434 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006993 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006676 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007301 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006662 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007173 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006420 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011013 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011059 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012003 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011939 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007514 |
| 4 2 1 2 | 3 29 1 1 | 3 141 | (+) 31119 | 0.006681 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.013411 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.014362 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011601 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012280 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009770 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010464 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | 0.007506 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.007917 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (+) 29004 | -0.006661 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.007066 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011716 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.017423 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006768 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.016843 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008137 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006849 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011879 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006611 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006468 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006788 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007931 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.006551 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006871 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010607 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017862 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020106 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019065 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021144 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.008902 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007407 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.012438 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006941 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007694 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009260 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009400 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010836 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010397 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006542 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007339 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020101 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010300 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008356 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.006413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2899 %
Double Excitation Contribution (+/-): 0.8441 % / 1.8660 %
||T1||/||T2|| : 5.9916
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 | | 0.365213 |
| 2 3 | 2 1 | 65 | | 0.556694 |
| 3 2 | 1 1 | 33 | | 0.365595 |
| 3 2 | 2 1 | 34 | | 0.557279 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006947 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007398 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | 0.007400 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012389 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017551 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020580 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.020124 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008264 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014501 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.016010 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014236 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016286 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.009333 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.021800 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010224 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007764 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013268 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007407 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007874 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011117 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015546 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.016769 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.018087 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.012493 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017901 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010665 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011595 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.006852 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.007277 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009113 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.009747 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007643 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008102 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007226 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.020483 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012709 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.013112 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014197 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013355 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012217 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013357 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014431 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007424 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008169 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.013209 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.014374 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.008344 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.009018 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.012254 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.013158 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.010809 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011480 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008665 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009342 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (+) 23776 | -0.007242 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.007650 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.018051 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019220 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007970 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008952 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.011045 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.011672 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | 0.007152 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.007202 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010654 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011584 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.006844 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007269 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008255 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014488 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.015995 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014222 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016268 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009323 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.013194 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.014358 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.008335 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.009009 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.012241 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.013144 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.010797 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011467 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008655 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009331 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (+) 29170 | -0.007234 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.007641 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017527 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020556 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.020102 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.021776 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010213 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007755 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013253 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007399 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007865 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009103 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.009736 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007635 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008093 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006940 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007390 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | 0.007392 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.020461 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011104 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.013098 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.016751 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013342 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.012479 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007417 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.011032 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007219 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012697 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014183 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012204 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014415 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008161 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015527 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.018067 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017881 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019199 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008943 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.011658 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.007194 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012377 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013342 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.018031 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007959 |
| 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | -0.007144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.006585
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 : -107.2263528019754375
Iter. 1: Coupled cluster CCSD energy : -107.2155823839320732
Iter. 2: Coupled cluster CCSD energy : -107.2185917910388611
Iter. 3: Coupled cluster CCSD energy : -107.2199520614125987
Iter. 4: Coupled cluster CCSD energy : -107.2198430405987750
Iter. 5: Coupled cluster CCSD energy : -107.2198185951628489
Iter. 6: Coupled cluster CCSD energy : -107.2198137717327882
Iter. 7: Coupled cluster CCSD energy : -107.2198089918530712
Iter. 8: Coupled cluster CCSD energy : -107.2198067063973923
Iter. 9: Coupled cluster CCSD energy : -107.2198068853607111
Iter. 10: Coupled cluster CCSD energy : -107.2198068804108146
CCSD energy converged to within 0.10D-07 is -107.219806880411
Final 2-norm of the CC vector function: 5.38052925D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9237565494
Total RSTAR energy: -107.2263528020
Total CCSD energy: -107.2198068804
+--------------------------------------------+
! 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 0.2855389934 7.7699112553
2 0.3617788686 9.8445037915
3 0.3661848385 9.9643963324
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.934267887048193
@@ 1 2 -106.858028011849783
@@ 1 3 -106.853622041905638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5160 %
Double Excitation Contribution : 4.4840 %
||T1||/||T2|| : 4.6154
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 | | 0.767014 |
| 1 1 | 3 2 | 59 | | -0.487200 |
| 1 1 | 6 2 | 62 | | -0.205475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 18 1 2 1 | 74 1 | 2702 | 0.008790 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | 3161 | -0.009767 |
| 1 1 1 1 | 28 1 2 1 | 84 1 | 3487 | 0.008836 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | 3656 | -0.012358 |
| 1 1 1 1 | 1 4 2 1 | 57 4 | 1600 | 0.009643 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | 1603 | -0.011994 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | 1604 | -0.015042 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | 1719 | 0.009659 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | 1609 | -0.012786 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | 1610 | -0.018638 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | 1725 | 0.012002 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | 1611 | -0.009004 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | 1620 | -0.019065 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | 1735 | 0.011968 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | 1621 | -0.008678 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | 1627 | -0.012996 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.011237 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.029915 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | 2073 | 0.010051 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | 2202 | -0.021465 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.034579 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | 2613 | 0.032048 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.026222 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | 3060 | -0.023116 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | 3138 | 0.013312 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | 3217 | -0.010838 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | 3297 | 0.013908 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | 3378 | -0.009293 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | 3543 | 0.017329 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | 3712 | 0.017742 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | 3973 | 0.009492 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.008896 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.008847 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.018107 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | 2204 | 0.013030 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | 0.021557 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | 2615 | -0.020576 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | 2760 | 0.015661 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | 3062 | 0.015495 |
| 1 1 1 1 | 23 3 2 2 | 79 59 | 3140 | -0.008780 |
| 1 1 1 1 | 25 3 2 2 | 81 59 | 3299 | -0.009879 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | 3545 | -0.011764 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | 3714 | -0.010768 |
| 1 1 1 1 | 16 6 2 2 | 72 62 | 2618 | -0.008947 |
| 2 1 2 1 | 16 1 1 1 | 128 1 | 8129 | 0.010367 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | 8257 | 0.010202 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | 6385 | -0.015738 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | 0.028257 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.032118 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.035649 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.042066 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | 7197 | 0.020976 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | 7317 | 0.012007 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | 7438 | 0.028375 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | 7807 | 0.016594 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | 8058 | 0.021001 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | 8313 | -0.011485 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | 8442 | 0.014299 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.010652 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | 6387 | 0.009888 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | 6500 | -0.018198 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | 6614 | 0.019749 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | 6729 | -0.023613 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.026071 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | 7199 | -0.014680 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | 7440 | -0.018145 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | 7809 | -0.010655 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | 8060 | -0.013492 |
| 2 1 2 1 | 18 3 1 2 | 130 59 | 8444 | -0.009224 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | 6732 | -0.011218 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | 7083 | 0.010310 |
| 3 1 3 1 | 16 1 1 1 | 159 1 | 12562 | 0.010367 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | 12721 | 0.010202 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | 10353 | -0.015738 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | 0.028257 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.032118 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.035649 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.042066 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | 11382 | 0.020976 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | 11533 | 0.012007 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | 11685 | 0.028375 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | 12147 | 0.016594 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | 12460 | 0.021001 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | 12777 | -0.011485 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | 12937 | 0.014299 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.010652 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | 10355 | 0.009888 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | 10499 | -0.018198 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | 10644 | 0.019749 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | 10790 | -0.023613 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.026071 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | 11384 | -0.014680 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | 11687 | -0.018145 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | 12149 | -0.010655 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | 12462 | -0.013492 |
| 3 1 3 1 | 18 3 1 2 | 161 59 | 12939 | -0.009224 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | 10793 | -0.011218 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | 11237 | 0.010310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.008470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5076 %
Double Excitation Contribution : 4.4924 %
||T1||/||T2|| : 4.6109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.542393 |
| 2 2 | 2 1 | 114 | | -0.368426 |
| 3 3 | 1 1 | 144 | | -0.542393 |
| 3 3 | 2 1 | 145 | | 0.368426 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009926 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.012374 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.010703 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.017464 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.010704 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.012597 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.018433 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.011794 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.016698 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.011172 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.015010 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.008924 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.010914 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | 0.010581 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009926 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012374 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.010703 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.017464 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.010704 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.012597 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.018433 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.011794 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.016698 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.011172 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.015010 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.008924 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.010914 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | -0.010581 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.013887 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033970 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.032905 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.033807 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.038119 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.018131 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.013683 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.025278 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014475 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015627 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012836 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.017195 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.025946 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.028422 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.026169 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.014521 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.017403 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | -0.009868 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010552 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.008554 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014518 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.012856 |
| 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.008888 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.009765 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.012037 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.020153 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.021241 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.028500 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.012753 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.010566 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.018970 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.010910 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012193 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.009744 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.012037 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.009977 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.012121 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.017985 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | -0.009200 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012682 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.020153 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.009977 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.021241 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.012121 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.028500 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.017985 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | -0.012753 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | 0.009200 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.010566 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.018970 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012682 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.010910 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012193 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.009744 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.013887 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.033970 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.032905 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.033807 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.038119 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.018131 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.013683 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.025278 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.014475 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015627 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012836 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.017195 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.025946 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.028422 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.026169 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.014521 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.017403 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | 0.009868 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010552 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.008554 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014518 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.012856 |
| 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.008888 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.009765 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010202 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010275 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010275 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.008478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5842 %
Double Excitation Contribution : 4.4158 %
||T1||/||T2|| : 4.6525
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 | | -0.791083 |
| 1 1 | 4 2 | 60 | | 0.350202 |
| 1 1 | 7 2 | 63 | | -0.258157 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.044657 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.044657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9050
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042028
--------------------------
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 0.2837236885 7.7205142984
2 0.3512313843 9.5574921441
3 0.3627567240 9.8711125903
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.936083191869940
@@ 1 2 -106.868575496136287
@@ 1 3 -106.857050156453752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3917 %
Double Excitation Contribution (+/-): 0.4782 % / 1.1301 %
||T1||/||T2|| : 7.8217
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 | | 0.769792 |
| 1 1 | 2 2 | 58 | | 0.201000 |
| 1 1 | 3 2 | 59 | | -0.493910 |
| 1 1 | 6 2 | 62 | | -0.208703 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006503 |
| 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | 0.005439 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.006229 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.005739 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007455 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.006343 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009316 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.006041 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009541 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.006039 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.006509 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.006322 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.014525 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.010897 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.017160 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.015941 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.013159 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.011554 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.006668 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.005433 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.006932 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.008717 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.008914 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.008934 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.006661 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.010758 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010234 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.007939 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.007794 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.005987 |
| 1 1 1 1 | 30 3 2 2 | 86 59 | (-) 3714 | -0.005477 |
| 2 1 2 1 | 16 1 1 1 | 128 1 | (-) 8129 | 0.005202 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.005129 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.006482 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.008016 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011630 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014381 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.013513 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.016185 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014804 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.018057 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.017274 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.021164 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.008853 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.010579 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.005334 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.006036 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011781 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014264 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.006883 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008342 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008015 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010555 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005408 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005775 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005342 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007182 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.005721 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.005120 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.007204 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.009412 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.008160 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010079 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.009636 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.012128 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.010594 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013273 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.006277 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.007486 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007555 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009220 |
| 2 1 2 1 | 13 3 1 2 | 125 59 | (-) 7809 | -0.005415 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | -0.005197 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006856 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.005685 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005267 |
| 3 1 3 1 | 16 1 1 1 | 159 1 | (-) 12562 | 0.005202 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.005129 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.006482 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008016 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011630 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014381 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.013513 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.016185 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014804 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.018057 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.017274 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.021164 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.008853 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.010579 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.005334 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.006036 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011781 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014264 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.006883 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008342 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008015 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010555 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005408 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005775 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005342 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007182 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.005721 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.005120 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.007204 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.009412 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.008160 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010079 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.009636 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.012128 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.010594 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013273 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.006277 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.007486 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007555 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009220 |
| 3 1 3 1 | 13 3 1 2 | 156 59 | (-) 12149 | -0.005415 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | -0.005197 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006856 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.005685 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.005073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7000 %
Double Excitation Contribution (+/-): 0.4710 % / 0.8290 %
||T1||/||T2|| : 8.7133
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 | | 0.501664 |
| 2 2 | 2 1 | 114 | | -0.388799 |
| 3 3 | 1 1 | 144 | | 0.501664 |
| 3 3 | 2 1 | 145 | | -0.388799 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.005622 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.004916 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007373 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.007511 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.005697 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.004780 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.005157 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.005714 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.007386 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.008377 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.005589 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006028 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006734 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.007658 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005229 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.005806 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.005891 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.006886 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.004689 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.005049 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | (-) 6414 | -0.004869 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005622 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.004916 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007373 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007511 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.005697 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.004780 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.005157 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.005714 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.007386 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.008377 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.005589 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.006028 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006734 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.007658 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005229 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.005806 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.005891 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.006886 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.004689 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.005049 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | (-) 10382 | -0.004869 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006318 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.010944 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011945 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016418 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007665 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.006250 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011389 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006611 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007211 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.005929 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.005934 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007455 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.011692 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.005998 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008605 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | -0.005081 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005614 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005071 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.009137 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011406 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.005078 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.010887 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.008806 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010861 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009402 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.011847 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.012865 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.005331 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.005783 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.004820 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007381 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008663 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.004998 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.004714 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005603 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011406 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.005078 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012562 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.009544 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.004744 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.010515 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.005893 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009179 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.009050 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.005159 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | -0.004626 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005797 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006514 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.010887 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.008806 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009544 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.004744 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.006929 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.005684 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.005243 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010861 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009402 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.010515 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.005893 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.005684 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007301 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.011847 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.012865 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009179 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.009050 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.005243 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | 0.005331 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | -0.005783 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.005159 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.004626 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.004820 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007381 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008663 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005797 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006514 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.004998 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.004714 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005603 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.006318 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.010944 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011945 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.016418 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.007665 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.006250 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011389 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006611 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007211 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.005929 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.005934 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.007455 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.011692 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.005998 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008605 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | -0.005081 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005614 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005071 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.004745 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.004745 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.004745 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | -0.004745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9022
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.004561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4415 %
Double Excitation Contribution (+/-): 0.4686 % / 1.0900 %
||T1||/||T2|| : 7.9475
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 | | 0.204170 |
| 1 1 | 2 2 | 58 | | -0.789124 |
| 1 1 | 4 2 | 60 | | 0.367846 |
| 1 1 | 7 2 | 63 | | -0.295423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.006504 |
| 1 1 1 1 | 24 2 2 1 | 80 2 | (-) 3162 | 0.005109 |
| 1 1 1 1 | 25 2 2 1 | 81 2 | (+) 3242 | -0.005253 |
| 1 1 1 1 | 30 2 2 1 | 86 2 | (-) 3657 | 0.006080 |
| 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | -0.005919 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.007412 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.006984 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.009278 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.009968 |
| 1 1 1 1 | 2 31 2 1 | 58 31 | (-) 1684 | -0.006808 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.005875 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.014627 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | 0.011923 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.018060 |
| 1 1 1 1 | 15 2 2 2 | 71 58 | (-) 2543 | 0.005560 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.016225 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.015039 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.010687 |
| 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | -0.006312 |
| 1 1 1 1 | 24 2 2 2 | 80 58 | (-) 3218 | 0.006168 |
| 1 1 1 1 | 25 2 2 2 | 81 58 | (-) 3298 | -0.005637 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.007827 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.009957 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.006941 |
| 1 1 1 1 | 10 4 2 2 | 66 60 | (-) 2205 | -0.005116 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.008158 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.007435 |
| 1 1 1 1 | 18 4 2 2 | 74 60 | (-) 2761 | -0.006454 |
| 1 1 1 1 | 22 4 2 2 | 78 60 | (-) 3063 | -0.005194 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.005804 |
| 1 1 1 1 | 16 7 2 2 | 72 63 | (-) 2619 | -0.005669 |
| 1 1 1 1 | 18 7 2 2 | 74 63 | (-) 2764 | 0.006243 |
| 2 1 2 1 | 16 2 1 1 | 128 2 | (-) 8130 | -0.005399 |
| 2 1 2 1 | 17 2 1 1 | 129 2 | (-) 8258 | -0.004995 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.005140 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.005378 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.006439 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.008329 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.011492 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.013848 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.014235 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.017320 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.013655 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.016421 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.018411 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.022398 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.006926 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.008632 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007457 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.008008 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.011817 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.014339 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.006805 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.008294 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.007812 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.010426 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (+) 8314 | 0.006270 |
| 2 1 2 1 | 17 2 1 2 | 129 58 | (-) 8314 | 0.006490 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (+) 8443 | -0.005141 |
| 2 1 2 1 | 18 2 1 2 | 130 58 | (-) 8443 | -0.007059 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.005643 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.006385 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.005546 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.007829 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.006829 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.007943 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.007910 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.010298 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (+) 7441 | 0.005369 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.006674 |
| 2 1 2 1 | 15 4 1 2 | 127 60 | (-) 8061 | 0.005012 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.005171 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | 0.006621 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.005112 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.006243 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.008397 |
| 2 1 2 1 | 10 7 1 2 | 122 63 | (-) 7444 | -0.005072 |
| 3 1 3 1 | 16 2 1 1 | 159 2 | (-) 12563 | -0.005399 |
| 3 1 3 1 | 17 2 1 1 | 160 2 | (-) 12722 | -0.004995 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.005140 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.005378 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.006439 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.008329 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.011492 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.013848 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.014235 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.017320 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.013655 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.016421 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.018411 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.022398 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.006926 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.008632 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007457 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.008008 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.011817 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.014339 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.006805 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.008294 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.007812 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.010426 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (+) 12778 | 0.006270 |
| 3 1 3 1 | 17 2 1 2 | 160 58 | (-) 12778 | 0.006490 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (+) 12938 | -0.005141 |
| 3 1 3 1 | 18 2 1 2 | 161 58 | (-) 12938 | -0.007059 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.005643 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.006385 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.005546 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.007829 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.006829 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.007943 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.007910 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.010298 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (+) 11688 | 0.005369 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.006674 |
| 3 1 3 1 | 15 4 1 2 | 158 60 | (-) 12463 | 0.005012 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.005171 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | 0.006621 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.005112 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.006243 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.008397 |
| 3 1 3 1 | 10 7 1 2 | 153 63 | (-) 11691 | -0.005072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.004994
*******************************************************************************
--------------------------
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 0.2955460851 8.0422180743
2 0.3538298901 9.6282010842
3 0.3758362283 10.2270240091
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.924260795277689
@@ 2 2 -106.865976990320775
@@ 2 3 -106.843970652079392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3605 %
Double Excitation Contribution : 4.6395 %
||T1||/||T2|| : 4.5337
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 | | 0.772484 |
| 1 2 | 3 1 | 65 | | -0.481516 |
| 1 2 | 6 1 | 68 | | -0.199267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.045860 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.052484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5765 %
Double Excitation Contribution : 4.4235 %
||T1||/||T2|| : 4.6483
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 | | 0.764234 |
| 2 1 | 2 2 | 33 | | -0.521982 |
| 2 1 | 3 2 | 34 | | 0.223564 |
| 2 1 | 4 2 | 35 | | -0.200658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043246 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.042435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5266 %
Double Excitation Contribution : 4.4734 %
||T1||/||T2|| : 4.6211
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 | | 0.812781 |
| 1 2 | 4 1 | 66 | | -0.367571 |
| 1 2 | 7 1 | 69 | | 0.252282 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.044537 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.043024 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.056456 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.044253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.042301
*******************************************************************************
--------------------------
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 0.2922189207 7.9516813244
2 0.3515910119 9.5672781086
3 0.3729407179 10.1482331628
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.927587959715950
@@ 2 2 -106.868215868545505
@@ 2 3 -106.846866162494550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5035 %
Double Excitation Contribution (+/-): 0.3702 % / 1.1263 %
||T1||/||T2|| : 8.1130
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 | | 0.768995 |
| 1 2 | 2 1 | 64 | | 0.209604 |
| 1 2 | 3 1 | 65 | | -0.488042 |
| 1 2 | 6 1 | 68 | | -0.204407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.025611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4701 %
Double Excitation Contribution (+/-): 0.4395 % / 1.0905 %
||T1||/||T2|| : 8.0226
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 | | 0.759857 |
| 2 1 | 2 2 | 33 | | -0.538293 |
| 2 1 | 3 2 | 34 | | 0.237256 |
| 2 1 | 4 2 | 35 | | -0.217946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005189 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.005914 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007302 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.006533 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006371 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009013 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009451 |
| 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | -0.005172 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007033 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.007174 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013262 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.012268 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.016204 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.012720 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.016720 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017503 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021282 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.007542 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009297 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.005970 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006592 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.011568 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013852 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006737 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008051 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007862 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010206 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005602 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005804 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005164 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006871 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006811 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007834 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011835 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013690 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.014030 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.016287 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.014274 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.016751 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017636 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021126 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007761 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009289 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.006049 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006628 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011494 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013786 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006653 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008013 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007720 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010145 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005556 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005809 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005065 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006861 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.010083 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.007349 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011786 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010927 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.008858 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007985 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.006024 |
| 2 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.005917 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009128 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.006287 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.010729 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.007595 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.012528 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.011536 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014497 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.005837 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007501 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008156 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009770 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.005270 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005298 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005442 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005019 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | 0.005996 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006431 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.006249 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.015158 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.011155 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.017303 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.015603 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.013648 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.010764 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | -0.006327 |
| 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.005664 |
| 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | -0.006096 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.007983 |
| 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.005165 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.006376 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.006468 |
| 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.005684 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005713 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007218 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005522 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008508 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009957 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.009346 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.011058 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.010716 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.012545 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.011850 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.014381 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.006363 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.007405 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008056 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009666 |
| 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.005633 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005481 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007154 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.006585 |
| 4 1 3 1 | 10 1 1 1 | 128 1 | (-) 128 | -0.005189 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.009030 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.004981 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.005250 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.006435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.004948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5191 %
Double Excitation Contribution (+/-): 0.3699 % / 1.1110 %
||T1||/||T2|| : 8.1564
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 | | -0.232859 |
| 1 2 | 2 1 | 64 | | 0.794542 |
| 1 2 | 4 1 | 66 | | -0.388430 |
| 1 2 | 7 1 | 69 | | 0.275638 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.026971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024338
*******************************************************************************
--------------------------
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 0.2955460851 8.0422180743
2 0.3538298901 9.6282010842
3 0.3758362283 10.2270240091
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.924260795277689
@@ 3 2 -106.865976990320775
@@ 3 3 -106.843970652079392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3605 %
Double Excitation Contribution : 4.6395 %
||T1||/||T2|| : 4.5337
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 | | 0.772484 |
| 1 3 | 3 1 | 81 | | -0.481516 |
| 1 3 | 6 1 | 84 | | -0.199267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.045860 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.052484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5765 %
Double Excitation Contribution : 4.4235 %
||T1||/||T2|| : 4.6483
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 | | 0.764234 |
| 3 1 | 2 2 | 33 | | -0.521982 |
| 3 1 | 3 2 | 34 | | 0.223564 |
| 3 1 | 4 2 | 35 | | -0.200658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.042435 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5266 %
Double Excitation Contribution : 4.4734 %
||T1||/||T2|| : 4.6211
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 | | 0.812781 |
| 1 3 | 4 1 | 82 | | -0.367571 |
| 1 3 | 7 1 | 85 | | 0.252282 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.044253 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.044537 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.043024 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.056456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.042301
*******************************************************************************
--------------------------
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 0.2922189207 7.9516813244
2 0.3515910119 9.5672781086
3 0.3729407179 10.1482331628
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.927587959715950
@@ 3 2 -106.868215868545505
@@ 3 3 -106.846866162494550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5035 %
Double Excitation Contribution (+/-): 0.3702 % / 1.1263 %
||T1||/||T2|| : 8.1130
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 | | 0.768995 |
| 1 3 | 2 1 | 80 | | 0.209604 |
| 1 3 | 3 1 | 81 | | -0.488042 |
| 1 3 | 6 1 | 84 | | -0.204407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.025611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4701 %
Double Excitation Contribution (+/-): 0.4395 % / 1.0905 %
||T1||/||T2|| : 8.0226
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 | | 0.759857 |
| 3 1 | 2 2 | 33 | | -0.538293 |
| 3 1 | 3 2 | 34 | | 0.237256 |
| 3 1 | 4 2 | 35 | | -0.217946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 2 1 1 | 25 2 | (-) 159 | -0.005189 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.005914 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007302 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.006533 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006371 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009013 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009451 |
| 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | -0.005172 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007834 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013690 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.016287 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.016751 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021126 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009289 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.006628 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013786 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008013 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010145 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005809 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006861 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007033 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007174 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013262 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.012268 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.016204 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.012720 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.016720 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017503 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021282 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007542 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009297 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.005970 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.006592 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.011568 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013852 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006737 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008051 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007862 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010206 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005602 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005804 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005164 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006871 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.010083 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.007349 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.011786 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010927 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.008858 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007985 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.006024 |
| 3 1 1 1 | 26 43 1 1 | 26 43 | (-) 5654 | 0.005917 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005522 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009957 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.011058 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.012545 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.014381 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007405 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009666 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.005270 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005442 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005019 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005298 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006431 |
| 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.005633 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007154 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | 0.005996 |
| 1 1 3 1 | 50 1 1 1 | 128 1 | (-) 128 | -0.005189 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.006249 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.015158 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.011155 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.017303 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.015603 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.013648 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.010764 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | -0.006327 |
| 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.005664 |
| 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | -0.006096 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.007983 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.009030 |
| 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.005165 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.006376 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.006468 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.009128 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.006287 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.010729 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.007595 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.012528 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.011536 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.014497 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.005837 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.007501 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008156 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009770 |
| 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.005684 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005713 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007218 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.004981 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.006435 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.006585 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.017636 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.007761 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.006049 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.011494 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.006653 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007720 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005556 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005065 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008508 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.009346 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.010716 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.011850 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.006363 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008056 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005481 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006811 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011835 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.014030 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.014274 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.005250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.004948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5191 %
Double Excitation Contribution (+/-): 0.3699 % / 1.1110 %
||T1||/||T2|| : 8.1564
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 | | -0.232859 |
| 1 3 | 2 1 | 80 | | 0.794542 |
| 1 3 | 4 1 | 82 | | -0.388430 |
| 1 3 | 7 1 | 85 | | 0.275638 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.026971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024338
*******************************************************************************
--------------------------
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 0.3617796727 9.8445256739
2 0.3631514252 9.8818529575
3 0.4344149679 11.8210325972
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.858027207683378
@@ 4 2 -106.856655455211552
@@ 4 3 -106.785391912544128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3768 %
Double Excitation Contribution : 4.6232 %
||T1||/||T2|| : 4.5420
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 | | 0.542027 |
| 2 3 | 2 1 | 65 | | -0.368168 |
| 3 2 | 1 1 | 33 | | 0.542026 |
| 3 2 | 2 1 | 34 | | -0.368168 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010268 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010195 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010195 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010268 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009920 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.015000 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.010907 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.010573 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011437 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018298 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019610 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021929 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.009069 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.010694 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009248 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012366 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.010696 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014879 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024995 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029042 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.030383 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.036948 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.017450 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.013686 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.024939 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014349 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015505 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012829 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024472 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.013040 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016859 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.009712 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010482 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010481 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.016069 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.016290 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.018589 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.009082 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.017452 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.012588 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.018420 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016686 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.012878 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020979 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.023981 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.024627 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029626 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.013414 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.010548 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.019279 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011018 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012294 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009734 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.010696 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.011786 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011164 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.008917 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019653 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.010664 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013205 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.017452 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.012588 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.014879 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024995 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.029042 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.030383 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.036948 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.017450 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013686 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024939 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014349 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015505 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012829 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.010696 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.011786 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011164 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.008917 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018298 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.019610 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021929 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024472 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.013040 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016859 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.009712 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010482 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.018420 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016686 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015000 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.010907 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.010573 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010481 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009082 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009920 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012366 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010696 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012878 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020979 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.023981 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.024627 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029626 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.013414 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.010548 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019279 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011018 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012294 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009734 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.016069 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.016290 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018589 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019653 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.010664 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013205 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011437 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.009069 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.010694 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.195322
Printed all double excitations greater than 0.008601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5982 %
Double Excitation Contribution : 4.4018 %
||T1||/||T2|| : 4.6603
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 | | 0.544694 |
| 2 3 | 2 1 | 65 | | -0.366423 |
| 3 2 | 1 1 | 33 | | -0.544695 |
| 3 2 | 2 1 | 34 | | 0.366424 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010336 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010336 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010336 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010336 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009935 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.015075 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.010963 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.010625 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.015517 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.018229 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020784 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010041 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012409 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.010742 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.012758 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.023609 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.028484 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.029912 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.036858 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.017348 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.013735 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024925 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.014346 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015502 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012851 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.008439 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.023873 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.012693 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016557 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.009545 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010302 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010133 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.015517 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.015946 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018160 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.008827 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.017556 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.012653 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.018520 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016769 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.012758 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020842 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.023927 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.024599 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.029720 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.013468 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.010634 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019381 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011089 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012390 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009805 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.010675 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.011747 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011119 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.008872 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.019488 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.010576 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013147 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.008455 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.017556 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.012653 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012758 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023609 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.028484 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029912 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.036858 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.017348 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013735 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024925 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014346 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015502 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012850 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.008439 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.010675 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.011747 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011119 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.008872 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015517 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.018229 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020784 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.023873 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012693 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016557 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.009545 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010302 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.018520 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016769 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015075 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.010962 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.010625 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010133 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.008827 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009935 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012409 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010742 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.012758 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020842 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.023927 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.024599 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029720 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.013468 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.010634 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019381 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011089 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012390 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009804 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015517 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015946 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018159 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019488 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.010576 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013147 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.008455 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.010041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.195549
Printed all double excitations greater than 0.008392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4831 %
Double Excitation Contribution : 4.5169 %
||T1||/||T2|| : 4.5977
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 | | 0.404069 |
| 2 3 | 2 1 | 65 | | 0.517918 |
| 2 3 | 4 1 | 67 | | 0.203197 |
| 3 2 | 1 1 | 33 | | 0.404074 |
| 3 2 | 2 1 | 34 | | 0.517925 |
| 3 2 | 4 1 | 36 | | 0.203200 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | 0.009843 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | -0.009750 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | -0.009749 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | -0.009843 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.012298 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.008573 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.009455 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.011840 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.010094 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011577 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.025285 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.026956 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.030118 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.009697 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013407 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012684 |
| 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | 0.009254 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.011413 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.009269 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.011035 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.016559 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.021866 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.021133 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.028054 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.011950 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.011347 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.018702 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.010761 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.011645 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010165 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.034846 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017524 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012410 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.023894 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013746 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014809 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012008 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.009009 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021839 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021890 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024985 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012109 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.010049 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014094 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.010113 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014419 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012661 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.009450 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012880 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.017977 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016201 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.022381 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.008598 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.009186 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.014295 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.009136 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016086 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.011652 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.017246 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.015998 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013744 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.010846 |
| 2 1 3 1 | 31 6 1 2 | 94 62 | 23784 | 0.009816 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.027748 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013966 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.009252 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.018574 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.010599 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.011756 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009062 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012002 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014094 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.010113 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.011035 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.016559 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.021866 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.021132 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.028054 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.011950 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.011347 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.018702 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.010760 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011645 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010165 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016086 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.011652 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.017246 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015998 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013743 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.010846 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.025285 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.026955 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.030117 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.034846 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017523 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.012410 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.023893 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013746 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014809 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012008 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.014418 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.012661 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.012298 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | 0.008573 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.009455 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.011840 |
| 3 2 2 2 | 4 8 1 1 | 36 120 | 29178 | 0.009816 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009009 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.011413 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012109 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.010049 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.009269 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.009450 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012880 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.017977 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016201 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.022381 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.008598 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.009186 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.014295 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.009136 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.010093 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.021839 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021890 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024985 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027748 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013965 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.009252 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.018574 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.010599 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.011756 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009062 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011577 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012002 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.009696 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013407 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012684 |
| 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | 0.009254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.008501
*******************************************************************************
--------------------------
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 0.3580662761 9.7434790122
2 0.3626460256 9.8681003337
3 0.4328473553 11.7783756891
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.861740604287533
@@ 4 2 -106.857160854852268
@@ 4 3 -106.786959525119087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6025 %
Double Excitation Contribution (+/-): 0.3183 % / 1.0792 %
||T1||/||T2|| : 8.3999
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 | | 0.533482 |
| 2 3 | 2 1 | 65 | | -0.383477 |
| 3 2 | 1 1 | 33 | | 0.533467 |
| 3 2 | 2 1 | 34 | | -0.383469 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.004987 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005053 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005053 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.004987 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.004872 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006151 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007385 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.005388 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.005200 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007924 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009456 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010721 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005647 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006083 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005266 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006181 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011461 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013876 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014607 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018054 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008524 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006737 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012242 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007056 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007637 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006313 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012523 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.006638 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008720 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.005054 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005486 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006428 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007549 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005327 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008858 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007376 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008612 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.005284 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.006205 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007755 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.009085 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007039 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008230 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.004943 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.004978 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009311 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008471 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011303 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008819 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011704 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011885 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014415 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.005148 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.006516 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.005185 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007714 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009436 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.005404 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005062 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006042 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004780 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.004784 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.005628 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.005249 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006189 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.004976 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005856 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007858 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009939 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.005365 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005484 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006777 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007376 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008612 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.005284 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.006205 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006181 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011462 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013877 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014607 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018055 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.008525 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006737 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012242 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007056 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007637 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006313 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.004784 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.005628 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.005249 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006189 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.004976 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.005856 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007923 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.009456 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010721 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012523 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.006638 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008721 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | 0.005055 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005487 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007756 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.009086 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007039 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008230 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006152 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007385 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.005388 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | -0.005200 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.004978 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.008472 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008819 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005327 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007714 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005484 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.004872 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006084 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005266 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.004943 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009311 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011303 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011704 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014416 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.006516 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.005185 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009437 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.005404 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006042 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004780 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006428 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007549 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008858 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009939 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.005365 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006778 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.005646 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011886 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007858 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.005149 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.004729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5254 %
Double Excitation Contribution (+/-): 0.3327 % / 1.1419 %
||T1||/||T2|| : 8.1741
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 | | -0.551075 |
| 2 3 | 2 1 | 65 | | 0.373137 |
| 3 2 | 1 1 | 33 | | 0.551087 |
| 3 2 | 2 1 | 34 | | -0.373144 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | -0.005177 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005177 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005177 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005177 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.005044 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006357 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007625 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.005547 |
| 4 1 1 1 | 14 5 1 2 | 14 61 | (-) 23610 | -0.005374 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.005663 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009072 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.009840 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010969 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005400 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006284 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005433 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007490 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.012610 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014702 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015395 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018775 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008875 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006976 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012696 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007312 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007910 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006539 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012396 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.006599 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008568 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | 0.004956 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005373 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006485 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007452 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005503 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008800 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007600 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008883 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.005455 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.006403 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007989 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.009371 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007255 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008485 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005189 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005396 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009739 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009034 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011764 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009382 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012141 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012575 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014894 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.005423 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.006700 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.005342 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008109 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009714 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.005555 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005334 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006199 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004921 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.005432 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.005054 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.005988 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005670 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007997 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009664 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.005231 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005547 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006556 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007600 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008883 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.005455 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.006403 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.007490 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.012610 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014701 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015394 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018775 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.008875 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.006976 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012696 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007312 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007910 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006539 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.005432 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.005054 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.005988 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005670 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009072 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009840 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010969 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012396 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.006599 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008567 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.004956 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005373 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007989 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009371 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007255 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008485 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006357 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007625 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.005547 |
| 3 2 2 2 | 18 6 1 1 | 50 118 | (-) 29004 | 0.005373 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005396 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009034 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009382 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005503 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008108 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005547 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005044 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006284 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005433 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005189 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009738 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011764 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012141 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014893 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.006700 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.005342 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009714 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.005555 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006199 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004920 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006485 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007452 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008800 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009664 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.005230 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006556 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.005663 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.005400 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012574 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007997 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.005423 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.004857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5087 %
Double Excitation Contribution (+/-): 0.3677 % / 1.1236 %
||T1||/||T2|| : 8.1276
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 | | 0.433205 |
| 2 3 | 2 1 | 65 | | 0.504602 |
| 2 3 | 4 1 | 67 | | 0.210882 |
| 3 2 | 1 1 | 33 | | 0.433074 |
| 3 2 | 2 1 | 34 | | 0.504388 |
| 3 2 | 4 1 | 36 | | 0.210806 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.005576 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.006549 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | 0.005757 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | 0.004919 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007161 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010298 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.013138 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013724 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005049 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.005627 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006424 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.004971 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005042 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010029 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.011689 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.011876 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015084 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.006552 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006016 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010055 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005775 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006235 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005430 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016841 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008305 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006098 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.011553 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006676 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007222 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.005841 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006314 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008165 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009029 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010681 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006384 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011053 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | 0.005008 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.006501 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007497 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.005390 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006600 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007690 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005814 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006773 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011285 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008321 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008444 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.009603 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009497 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009358 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010458 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012067 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.006382 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.007715 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.004905 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006750 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007876 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.005692 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.007167 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.008427 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006629 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007806 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.005486 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006708 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.005294 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010959 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013351 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006534 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.007233 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.008943 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | -0.005130 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005717 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.006503 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007499 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.005392 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005044 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010032 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.011692 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.011879 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015088 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.006554 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006018 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010058 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005777 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006237 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005432 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006753 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007879 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.005694 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007170 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008430 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006632 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007809 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.005489 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006711 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.005296 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010303 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013143 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013730 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016849 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008309 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.006101 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.011558 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006680 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007226 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.005844 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.006601 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007692 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005815 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006775 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.005578 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.006551 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | 0.005759 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011288 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006317 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.008445 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009034 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009500 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006387 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | 0.005010 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006384 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.007237 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.004973 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008324 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.009606 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009360 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012070 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007717 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.004906 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | 0.004921 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.008168 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010686 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011057 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013357 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006538 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.008947 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | -0.005132 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005720 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007162 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005051 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.005630 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006426 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010461 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.004885
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 : -107.2198068804108146
Iter. 1: Coupled cluster CC3 energy : -107.2295852262943043
Iter. 2: Coupled cluster CC3 energy : -107.2290945777401561
Iter. 3: Coupled cluster CC3 energy : -107.2291863082394485
Iter. 4: Coupled cluster CC3 energy : -107.2292409308210921
Iter. 5: Coupled cluster CC3 energy : -107.2292431183342956
Iter. 6: Coupled cluster CC3 energy : -107.2292386152205950
Iter. 7: Coupled cluster CC3 energy : -107.2292389909377306
Iter. 8: Coupled cluster CC3 energy : -107.2292393173706557
Iter. 9: Coupled cluster CC3 energy : -107.2292392420897471
Iter. 10: Coupled cluster CC3 energy : -107.2292392608027995
Iter. 11: Coupled cluster CC3 energy : -107.2292392652645958
CC3 energy converged to within 0.10D-07 is -107.229239265265
Final 2-norm of the CC vector function: 2.67970075D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9237565494
Total RSTAR energy: -107.2198068804
Total CC3 energy: -107.2292392653
+--------------------------------------------+
! 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= 0.366185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2819180045 7.6713791372
2 0.3614272066 9.8349345820
3 0.3635499028 9.8926960837
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.947321260724607
@@ 1 2 -106.867812058692550
@@ 1 3 -106.865689362495829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6806 %
Double Excitation Contribution : 8.3194 %
||T1||/||T2|| : 3.3197
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 | | 0.752207 |
| 1 1 | 3 2 | 59 | | -0.479818 |
| 1 1 | 6 2 | 62 | | -0.203861 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058445 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.059091 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058445 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.059091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.191500
Printed all double excitations greater than 0.057687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7955 %
Double Excitation Contribution : 7.2045 %
||T1||/||T2|| : 3.5889
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 | | 0.534072 |
| 2 2 | 2 1 | 114 | | -0.363791 |
| 3 3 | 1 1 | 144 | | -0.534072 |
| 3 3 | 2 1 | 145 | | 0.363791 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011809 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013846 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.010901 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.011476 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.029006 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.017348 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.018410 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.011021 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.025480 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.015956 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020806 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013733 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.018010 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.012457 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011809 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013846 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.010901 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011476 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.029006 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.017348 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.018410 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.011021 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.025480 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.015956 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020806 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013733 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.018010 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.012457 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.021690 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.050854 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.046774 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.046616 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.047363 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.022565 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.015674 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028236 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.015502 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016168 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012456 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024595 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.035458 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037565 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.031531 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.017719 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019175 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010897 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.010784 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018134 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014344 |
| 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010751 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020144 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.031977 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.032276 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.038401 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.017042 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.012665 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022202 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.012092 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013003 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020144 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.015528 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.017815 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.023979 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | -0.012145 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.014884 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.031977 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.015528 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.032276 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.017815 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.038401 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023979 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | -0.017042 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | 0.012145 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.012665 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022202 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.014884 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.012092 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013003 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.021690 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.050854 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.046774 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.046616 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.047363 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.022565 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.015674 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028236 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.015502 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016168 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012456 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024595 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.035458 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037565 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.031531 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.017719 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019175 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010897 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.010784 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018134 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014344 |
| 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010751 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010798 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010884 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010884 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.192661
Printed all double excitations greater than 0.010737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0636 %
Double Excitation Contribution : 7.9364 %
||T1||/||T2|| : 3.4059
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 | | -0.782127 |
| 1 1 | 4 2 | 60 | | 0.351100 |
| 1 1 | 7 2 | 63 | | -0.251122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.058046 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.057308 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.062400 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.057308 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.062400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.191900
Printed all double excitations greater than 0.056343
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= 0.363550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281924 7.671534
2 0.361427 9.834942
3 0.363554 9.892817
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.865684916499561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6887 %
Double Excitation Contribution : 8.3113 %
||T1||/||T2|| : 3.3214
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 | | 0.752242 |
| 1 1 | 3 2 | 59 | | -0.479831 |
| 1 1 | 6 2 | 62 | | -0.203859 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058407 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.059067 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058407 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.059067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8002 %
Double Excitation Contribution : 7.1998 %
||T1||/||T2|| : 3.5902
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 | | 0.534102 |
| 2 2 | 2 1 | 114 | | -0.363781 |
| 3 3 | 1 1 | 144 | | -0.534102 |
| 3 3 | 2 1 | 145 | | 0.363781 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011806 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013843 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.010899 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.011469 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.028988 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.017338 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.018402 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.011016 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.025470 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.015950 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020800 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013729 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.018007 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.012454 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011806 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013843 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.010899 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011469 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.028988 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.017338 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.018402 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.011016 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.025470 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.015950 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020800 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013729 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.018007 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.012454 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.021675 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.050823 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.046751 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.046596 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.047349 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.022560 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.015671 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028232 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.015501 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016168 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012457 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024582 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.035447 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037551 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.031524 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.017715 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019171 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010896 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.010782 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018133 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014343 |
| 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010749 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020130 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.031957 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.032259 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.038388 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.017037 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.012662 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022198 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.012091 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013002 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020130 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.015518 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.017806 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.023972 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | -0.012141 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.014881 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.031957 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.015518 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.032259 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.017806 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.038388 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023972 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | -0.017037 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | 0.012141 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.012662 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022198 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.014881 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.012091 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013002 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.021675 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.050823 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.046751 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.046596 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.047349 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.022560 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.015671 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028232 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.015501 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016168 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012457 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024582 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.035447 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037551 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.031524 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.017715 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019171 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010896 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.010782 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018133 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014343 |
| 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010749 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010798 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010883 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010883 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.192666
Printed all double excitations greater than 0.010733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0708 %
Double Excitation Contribution : 7.9292 %
||T1||/||T2|| : 3.4076
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 | | -0.782164 |
| 1 1 | 4 2 | 60 | | 0.351103 |
| 1 1 | 7 2 | 63 | | -0.251127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.058005 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.057266 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.062374 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.057266 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.062374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.191907
Printed all double excitations greater than 0.056318
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= 0.361427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281926 7.671602
2 0.361423 9.834823
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.867816164228671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6956 %
Double Excitation Contribution : 8.3044 %
||T1||/||T2|| : 3.3229
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 | | 0.752276 |
| 1 1 | 3 2 | 59 | | -0.479847 |
| 1 1 | 6 2 | 62 | | -0.203861 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.058370 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.059045 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.058370 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.059045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8002 %
Double Excitation Contribution : 7.1998 %
||T1||/||T2|| : 3.5902
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 | | 0.534102 |
| 2 2 | 2 1 | 114 | | -0.363781 |
| 3 3 | 1 1 | 144 | | -0.534102 |
| 3 3 | 2 1 | 145 | | 0.363781 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011806 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013843 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.010899 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.011469 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.028988 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.017338 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.018402 |
| 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.011016 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.025470 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | 0.015950 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020800 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013729 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.018007 |
| 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.012454 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011806 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013843 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.010899 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011469 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.028988 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.017338 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.018402 |
| 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.011016 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.025470 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | -0.015950 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.020800 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013729 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.018007 |
| 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | 0.012454 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.021675 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.050823 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.046751 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.046596 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.047349 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.022560 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.015671 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028232 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.015501 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016168 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012457 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024582 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.035447 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.037551 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.031524 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.017715 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019171 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010896 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.010782 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018133 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014343 |
| 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.010749 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.020130 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.031957 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.032259 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.038388 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.017037 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.012662 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022198 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.012091 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013002 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.020130 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.015518 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.017806 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.023972 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | 11439 | -0.012141 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.014881 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.031957 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.015518 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.032259 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.017806 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.038388 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023972 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | -0.017037 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | 10560 | 0.012141 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.012662 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022198 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.014881 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.012091 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013002 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.021675 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.050823 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.046751 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.046596 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.047349 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.022560 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.015671 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028232 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.015501 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016168 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012457 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024582 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.035447 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.037551 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.031524 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.017715 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019171 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010896 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.010782 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018133 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014343 |
| 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.010749 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | 0.010798 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010883 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010883 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.010798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.192666
Printed all double excitations greater than 0.010733
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282048 7.674912
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282048 7.674922
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 -106.947191079632631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9205 %
Double Excitation Contribution : 8.0795 %
||T1||/||T2|| : 3.3730
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 | | 0.753115 |
| 1 1 | 3 2 | 59 | | -0.480360 |
| 1 1 | 6 2 | 62 | | -0.204074 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.057174 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.058312 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.057174 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.058312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.191750
Printed all double excitations greater than 0.056849
--------------------------
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= 0.362757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2805050307 7.6329301624
2 0.3524916559 9.5917858784
3 0.3607828209 9.8173999550
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.948734234592692
@@ 1 2 -106.876747609404461
@@ 1 3 -106.868456444396443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6993 %
Double Excitation Contribution (+/-): 1.1378 % / 2.1629 %
||T1||/||T2|| : 5.4126
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 | | 0.765302 |
| 1 1 | 3 2 | 59 | | -0.492169 |
| 1 1 | 6 2 | 62 | | -0.209586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007850 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007444 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009298 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.007470 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010767 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009953 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010780 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024140 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.007399 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.015853 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023810 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019923 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015518 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013455 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.007688 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.007785 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.008850 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.008581 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.014785 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.009613 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.014855 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012741 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.009288 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.009116 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014195 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.015909 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023745 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026818 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.025216 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.028113 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026346 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029918 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.025750 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.030067 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013346 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.015178 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014611 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017194 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007927 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009432 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008761 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011552 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.007558 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008524 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010002 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014592 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017180 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015160 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017322 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016887 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019653 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015691 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018683 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009335 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010594 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009370 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011099 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007524 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007281 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007312 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008898 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007349 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014195 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.015909 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023745 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026818 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.025216 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.028113 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026346 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029918 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.025750 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.030067 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013346 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.015178 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014611 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017194 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007927 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009432 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008761 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011552 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.007558 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008524 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010002 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014592 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017180 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015160 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017322 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016887 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019653 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015691 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018683 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009335 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010594 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009370 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011099 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007524 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007281 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007312 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008898 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.007267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7661 %
Double Excitation Contribution (+/-): 0.9499 % / 1.2839 %
||T1||/||T2|| : 6.6155
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 | | 0.501554 |
| 2 2 | 2 1 | 114 | | -0.383459 |
| 3 3 | 1 1 | 144 | | 0.501554 |
| 3 3 | 2 1 | 145 | | -0.383459 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006363 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006432 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.006720 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013076 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012431 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.009607 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007396 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.007994 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.008419 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010698 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011660 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007694 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008021 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008739 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009631 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006518 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007047 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.007358 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.008356 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006363 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006432 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.006720 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013076 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012431 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.009607 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.007396 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.007994 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.008419 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010698 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011660 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007694 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008021 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008739 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009631 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006518 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007047 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.007358 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.008356 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009723 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016039 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016830 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.020919 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009687 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007334 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012983 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007220 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007612 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008412 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010074 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014481 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.007382 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009635 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006034 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.017329 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.020393 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008692 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.018173 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.014192 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017450 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014498 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.016560 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.017533 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.007471 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.007807 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008867 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010243 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006031 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.020393 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008692 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020970 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.014939 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.007358 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015752 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008655 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012117 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011950 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006874 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | -0.006054 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006734 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007554 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018173 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.014192 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.014939 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.007358 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009846 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007874 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006313 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017450 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014498 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015752 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008655 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007874 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009746 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.016560 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.017533 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012117 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011950 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006313 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | 0.007471 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | -0.007807 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006874 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.006054 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008867 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010243 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006734 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007554 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006031 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009723 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.016039 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016830 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.020919 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.009687 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.007334 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012983 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007220 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007612 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008412 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.010074 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014481 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.007382 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009635 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9014
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.005978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9405 %
Double Excitation Contribution (+/-): 1.0517 % / 2.0078 %
||T1||/||T2|| : 5.6289
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 | | -0.784527 |
| 1 1 | 4 2 | 60 | | 0.368717 |
| 1 1 | 7 2 | 63 | | -0.285072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.007779 |
| 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | -0.007572 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009190 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.008142 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.010668 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.010409 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.009562 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.023490 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.006998 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | 0.017008 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.024626 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.020061 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.017801 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.012246 |
| 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | -0.007190 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.007798 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.009741 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.011191 |
| 1 1 1 1 | 10 4 2 2 | 66 60 | (-) 2205 | -0.007272 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.011066 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009186 |
| 1 1 1 1 | 18 4 2 2 | 74 60 | (-) 2761 | -0.007596 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007279 |
| 1 1 1 1 | 18 7 2 2 | 74 63 | (-) 2764 | 0.007066 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.007274 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.007101 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.007690 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.007057 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.007986 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.008242 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.007387 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.013320 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.016178 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.022507 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.025508 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.025584 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.029189 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023769 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.026967 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.026912 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.031360 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.010222 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.012144 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.009329 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.009660 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.014457 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.017100 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.007751 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.009304 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.008451 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.011339 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.010651 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.011280 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.010087 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012950 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.011480 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.012620 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.011479 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.014221 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.007984 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008642 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | 0.009897 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007515 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.008183 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.010594 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.007274 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.007101 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.007690 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.007057 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.007986 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.008242 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.007387 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.013320 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.016178 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.022507 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.025508 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.025584 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.029189 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023769 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.026967 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.026912 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.031360 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.010222 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.012144 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.009329 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.009660 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.014457 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.017100 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.007751 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.009304 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.008451 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.011339 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.010651 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.011280 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.010087 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012950 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.011480 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.012620 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.011479 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.014221 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.007984 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.008642 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | 0.009897 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007515 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.008183 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.010594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.006997
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= 0.360783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280513 7.633159
2 0.352476 9.591361
3 0.360789 9.817564
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.868450428254761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7021 %
Double Excitation Contribution (+/-): 1.1368 % / 2.1611 %
||T1||/||T2|| : 5.4150
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 | | 0.765313 |
| 1 1 | 3 2 | 59 | | -0.492172 |
| 1 1 | 6 2 | 62 | | -0.209577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007850 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007442 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009297 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.007469 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010766 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009953 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010771 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024123 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.007394 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.015845 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023803 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019917 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015513 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013453 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.007687 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.007783 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.008850 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.008580 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.014775 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.009607 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.014850 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012738 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.009285 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.009115 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014183 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.015895 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023726 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026798 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.025197 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.028095 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026331 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029901 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.025740 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.030057 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013342 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.015173 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014609 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017192 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007926 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009431 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008761 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011551 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.007557 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008518 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009995 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014582 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017168 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015150 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017312 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016878 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019643 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015685 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018677 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009332 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010591 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009368 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011098 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007524 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007276 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007309 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008894 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007346 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014183 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.015895 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023726 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026798 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.025197 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.028095 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026331 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029901 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.025740 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.030057 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013342 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.015173 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014609 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017192 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007926 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009431 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008761 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011551 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.007557 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008518 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009995 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014582 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017168 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015150 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017312 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016878 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019643 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015685 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018677 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009332 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010591 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009368 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011098 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007524 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007276 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007309 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008894 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.007264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7662 %
Double Excitation Contribution (+/-): 0.9499 % / 1.2839 %
||T1||/||T2|| : 6.6156
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 | | 0.501564 |
| 2 2 | 2 1 | 114 | | -0.383466 |
| 3 3 | 1 1 | 144 | | 0.501564 |
| 3 3 | 2 1 | 145 | | -0.383466 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006363 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006429 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.006716 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013076 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012432 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.009606 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007397 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.007994 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.008419 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010699 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011660 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007694 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008021 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008739 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009631 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006518 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007047 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.007358 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.008356 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006363 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006429 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.006716 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013076 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012432 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.009606 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.007397 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.007994 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.008419 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010699 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011660 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007694 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008021 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008739 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009631 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006518 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007047 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.007358 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.008356 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009724 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016039 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016831 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.020919 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009687 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007334 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012983 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007221 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007612 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008412 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010074 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014481 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.007382 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009635 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006034 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.017329 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.020394 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008692 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.018173 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.014192 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017451 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014499 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.016560 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.017533 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.007471 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.007807 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008868 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010244 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006031 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.020394 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008692 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020971 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.014939 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.007358 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015753 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008655 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012117 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011950 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006875 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | -0.006054 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006734 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007554 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018173 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.014192 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.014939 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.007358 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009847 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007874 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006313 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017451 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014499 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015753 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008655 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007874 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009746 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.016560 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.017533 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012117 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011950 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006313 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | 0.007471 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | -0.007807 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006875 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.006054 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008868 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010244 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006734 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007554 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006031 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009724 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.016039 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016831 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.020919 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.009687 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.007334 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012983 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007221 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007612 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008412 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.010074 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014481 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.007382 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009635 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9014
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.005978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9429 %
Double Excitation Contribution (+/-): 1.0507 % / 2.0064 %
||T1||/||T2|| : 5.6312
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 | | -0.784536 |
| 1 1 | 4 2 | 60 | | 0.368726 |
| 1 1 | 7 2 | 63 | | -0.285061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 2 2 1 | 70 2 | (+) 2417 | -0.007779 |
| 1 1 1 1 | 2 7 2 1 | 58 7 | (-) 1660 | -0.007570 |
| 1 1 1 1 | 2 8 2 1 | 58 8 | (-) 1661 | -0.009188 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.008141 |
| 1 1 1 1 | 2 14 2 1 | 58 14 | (-) 1667 | -0.010668 |
| 1 1 1 1 | 2 24 2 1 | 58 24 | (-) 1677 | -0.010409 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | (-) 1949 | 0.009555 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.023473 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.006995 |
| 1 1 1 1 | 10 2 2 2 | 66 58 | (-) 2203 | 0.017000 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.024618 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.020056 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.017799 |
| 1 1 1 1 | 22 2 2 2 | 78 58 | (-) 3061 | 0.012245 |
| 1 1 1 1 | 23 2 2 2 | 79 58 | (-) 3139 | -0.007189 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.007797 |
| 1 1 1 1 | 30 2 2 2 | 86 58 | (-) 3713 | -0.009739 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.011187 |
| 1 1 1 1 | 10 4 2 2 | 66 60 | (-) 2205 | -0.007271 |
| 1 1 1 1 | 13 4 2 2 | 69 60 | (-) 2406 | -0.011063 |
| 1 1 1 1 | 16 4 2 2 | 72 60 | (-) 2616 | 0.009185 |
| 1 1 1 1 | 18 4 2 2 | 74 60 | (-) 2761 | -0.007595 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.007278 |
| 1 1 1 1 | 18 7 2 2 | 74 63 | (-) 2764 | 0.007066 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.007268 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.007095 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.007684 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.007051 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.007980 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.008237 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.007383 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | 0.013308 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.016164 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.022490 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.025490 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.025564 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.029170 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | -0.023757 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.026953 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.026901 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.031350 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (+) 7198 | -0.010221 |
| 2 1 2 1 | 8 2 1 2 | 120 58 | (-) 7198 | -0.012142 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.009326 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.009659 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.014456 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.017098 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (+) 7808 | -0.007751 |
| 2 1 2 1 | 13 2 1 2 | 125 58 | (-) 7808 | -0.009304 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (+) 8059 | -0.008451 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.011339 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | 0.010644 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.011274 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (+) 6615 | -0.010082 |
| 2 1 2 1 | 3 4 1 2 | 115 60 | (-) 6615 | -0.012944 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (+) 6730 | 0.011475 |
| 2 1 2 1 | 4 4 1 2 | 116 60 | (-) 6730 | 0.012615 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (+) 7081 | -0.011475 |
| 2 1 2 1 | 7 4 1 2 | 119 60 | (-) 7081 | -0.014219 |
| 2 1 2 1 | 10 4 1 2 | 122 60 | (-) 7441 | 0.007984 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008638 |
| 2 1 2 1 | 3 7 1 2 | 115 63 | (-) 6618 | 0.009895 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.007513 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (+) 7084 | 0.008181 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.010593 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.007268 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.007095 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.007684 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.007051 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.007980 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.008237 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.007383 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | 0.013308 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.016164 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.022490 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.025490 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.025564 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.029170 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | -0.023757 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.026953 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.026901 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.031350 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (+) 11383 | -0.010221 |
| 3 1 3 1 | 8 2 1 2 | 151 58 | (-) 11383 | -0.012142 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.009326 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.009659 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.014456 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.017098 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (+) 12148 | -0.007751 |
| 3 1 3 1 | 13 2 1 2 | 156 58 | (-) 12148 | -0.009304 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (+) 12461 | -0.008451 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.011339 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | 0.010644 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.011274 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (+) 10645 | -0.010082 |
| 3 1 3 1 | 3 4 1 2 | 146 60 | (-) 10645 | -0.012944 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (+) 10791 | 0.011475 |
| 3 1 3 1 | 4 4 1 2 | 147 60 | (-) 10791 | 0.012615 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (+) 11235 | -0.011475 |
| 3 1 3 1 | 7 4 1 2 | 150 60 | (-) 11235 | -0.014219 |
| 3 1 3 1 | 10 4 1 2 | 153 60 | (-) 11688 | 0.007984 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.008638 |
| 3 1 3 1 | 3 7 1 2 | 146 63 | (-) 10648 | 0.009895 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.007513 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (+) 11238 | 0.008181 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.010593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.006994
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= 0.352476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280520 7.633332
2 0.352485 9.591615
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.876753876718823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7140 %
Double Excitation Contribution (+/-): 1.1317 % / 2.1542 %
||T1||/||T2|| : 5.4252
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 | | 0.765364 |
| 1 1 | 3 2 | 59 | | -0.492203 |
| 1 1 | 6 2 | 62 | | -0.209578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007848 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007436 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009291 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.007467 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010764 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009956 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010741 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024063 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.007380 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.015817 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023772 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019903 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015506 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013449 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.007685 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.007783 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.008853 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.008584 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.014739 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.009591 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.014831 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012729 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.009280 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.009112 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014122 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.015837 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023638 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026713 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.025118 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.028018 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026260 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029832 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.025698 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.030015 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013321 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.015152 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014602 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017184 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007925 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009430 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008763 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011552 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.007548 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008483 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009960 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014530 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.017118 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015104 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017266 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016836 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019602 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015660 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018652 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009319 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010578 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009363 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011092 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007524 |
| 2 1 2 1 | 2 6 1 2 | 114 62 | (-) 6503 | -0.007256 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007292 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008878 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007336 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014122 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.015837 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023638 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026713 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.025118 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.028018 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026260 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029832 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.025698 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.030015 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013321 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.015152 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014602 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017184 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007925 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009430 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008763 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011552 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.007548 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008483 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009960 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014530 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.017118 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015104 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017266 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016836 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019602 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015660 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018652 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009319 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010578 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009363 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011092 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007524 |
| 3 1 3 1 | 2 6 1 2 | 145 62 | (-) 10502 | -0.007256 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007292 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008878 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.007251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7726 %
Double Excitation Contribution (+/-): 0.9465 % / 1.2809 %
||T1||/||T2|| : 6.6253
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 | | 0.501609 |
| 2 2 | 2 1 | 114 | | -0.383465 |
| 3 3 | 1 1 | 144 | | 0.501609 |
| 3 3 | 2 1 | 145 | | -0.383465 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006360 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006407 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.006695 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013038 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012397 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.009584 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007379 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.007978 |
| 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.008403 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010679 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011641 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.007682 |
| 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.008009 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008729 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009621 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006510 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007041 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.007352 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.008350 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006360 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006407 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.006695 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013038 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012397 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.009584 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.007379 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.007978 |
| 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.008403 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010679 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011641 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | 0.007682 |
| 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.008009 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008729 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009621 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006510 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007041 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.007352 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.008350 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009696 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.016001 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016802 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.020895 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009678 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007328 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012977 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007220 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007613 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008393 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010054 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.014465 |
| 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.007376 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009630 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006029 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.017271 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.020334 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008667 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.018128 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.014154 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017413 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014468 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.016536 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.017509 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.007462 |
| 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.007799 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008862 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010239 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006032 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.020334 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008667 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.020918 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.014910 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.007340 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.015724 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.008638 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.012102 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011935 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006867 |
| 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | -0.006047 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006730 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007550 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018128 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.014154 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.014910 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.007340 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009833 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007865 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006309 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017413 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014468 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.015724 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008638 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007865 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009734 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.016536 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.017509 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012102 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011935 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006309 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | 0.007462 |
| 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | -0.007799 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006867 |
| 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.006047 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.008862 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010239 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006730 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007550 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006032 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009696 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.016001 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016802 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.020895 |
| 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.009678 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.007328 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012977 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007220 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007613 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008393 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.010054 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.014465 |
| 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.007376 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009630 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9014
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.005970
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280622 7.636106
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280623 7.636137
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.948616396238165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8107 %
Double Excitation Contribution (+/-): 1.0906 % / 2.0987 %
||T1||/||T2|| : 5.5095
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 | | 0.765644 |
| 1 1 | 3 2 | 59 | | -0.492401 |
| 1 1 | 6 2 | 62 | | -0.209640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007818 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007380 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009235 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.007440 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010732 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.009963 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.010509 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023570 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.007261 |
| 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | -0.015603 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023508 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019777 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.015440 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013405 |
| 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | 0.007664 |
| 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | 0.007771 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.008870 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | 0.008613 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.014445 |
| 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | 0.009466 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.014674 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.012653 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.009244 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.009082 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.013630 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.015370 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022924 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026034 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.024480 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.027403 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025676 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029273 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.025343 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.029665 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.013136 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.014975 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014518 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017104 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007904 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009411 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008758 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011544 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.007480 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008190 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009681 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014104 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016712 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.014726 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.016903 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016483 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.019267 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015450 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018446 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.009201 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010466 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.009311 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.011043 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007518 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (+) 6732 | -0.007150 |
| 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008750 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007261 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.013630 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.015370 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022924 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026034 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.024480 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.027403 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025676 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029273 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.025343 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.029665 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.013136 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.014975 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014518 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017104 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007904 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009411 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008758 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011544 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.007480 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008190 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009681 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014104 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016712 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.014726 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.016903 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016483 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.019267 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015450 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018446 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.009201 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010466 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.009311 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.011043 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007518 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (+) 10793 | -0.007150 |
| 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008750 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.007143
*******************************************************************************
--------------------------
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= 0.375836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2941183971 8.0033687071
2 0.3514279787 9.5628417512
3 0.3752100541 10.2099849403
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.935120868151444
@@ 2 2 -106.877811286539171
@@ 2 3 -106.854029211209337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0985 %
Double Excitation Contribution : 7.9015 %
||T1||/||T2|| : 3.4141
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 | | 0.757698 |
| 1 2 | 3 1 | 65 | | -0.475113 |
| 1 2 | 6 1 | 68 | | -0.198206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.059695 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064182 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.066128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.191936
Printed all double excitations greater than 0.056219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1042 %
Double Excitation Contribution : 7.8958 %
||T1||/||T2|| : 3.4154
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 | | 0.751653 |
| 2 1 | 2 2 | 33 | | -0.512602 |
| 2 1 | 3 2 | 34 | | 0.214797 |
| 2 1 | 4 2 | 35 | | -0.196604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059945 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5262 %
Double Excitation Contribution : 7.4738 %
||T1||/||T2|| : 3.5185
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 | | 0.799052 |
| 1 2 | 4 1 | 66 | | -0.365468 |
| 1 2 | 7 1 | 69 | | 0.247686 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.063978 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.060027 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.070749 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.055611 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.059333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192381
Printed all double excitations greater than 0.054676
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= 0.375210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294117 8.003339
2 0.351427 9.562803
3 0.375209 10.209947
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.854030593986565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0985 %
Double Excitation Contribution : 7.9015 %
||T1||/||T2|| : 3.4141
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 | | 0.757698 |
| 1 2 | 3 1 | 65 | | -0.475113 |
| 1 2 | 6 1 | 68 | | -0.198206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.059695 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.064182 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.066128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.191936
Printed all double excitations greater than 0.056219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1042 %
Double Excitation Contribution : 7.8958 %
||T1||/||T2|| : 3.4154
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 | | 0.751653 |
| 2 1 | 2 2 | 33 | | -0.512602 |
| 2 1 | 3 2 | 34 | | 0.214797 |
| 2 1 | 4 2 | 35 | | -0.196604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059945 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5262 %
Double Excitation Contribution : 7.4738 %
||T1||/||T2|| : 3.5185
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 | | 0.799052 |
| 1 2 | 4 1 | 66 | | -0.365469 |
| 1 2 | 7 1 | 69 | | 0.247686 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.063978 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.060027 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.070749 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.055611 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.059333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192381
Printed all double excitations greater than 0.054676
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= 0.351427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294125 8.003553
2 0.351449 9.563408
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.877790477539079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1556 %
Double Excitation Contribution : 7.8444 %
||T1||/||T2|| : 3.4275
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 | | 0.757960 |
| 1 2 | 3 1 | 65 | | -0.475255 |
| 1 2 | 6 1 | 68 | | -0.198237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.059375 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063905 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.065950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1659 %
Double Excitation Contribution : 7.8341 %
||T1||/||T2|| : 3.4300
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 | | 0.751981 |
| 2 1 | 2 2 | 33 | | -0.512722 |
| 2 1 | 3 2 | 34 | | 0.214845 |
| 2 1 | 4 2 | 35 | | -0.196570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059731 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.058930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192006
Printed all double excitations greater than 0.055979
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294141 8.003972
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.935098694481226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2818 %
Double Excitation Contribution : 7.7182 %
||T1||/||T2|| : 3.4578
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 | | 0.758521 |
| 1 2 | 3 1 | 65 | | -0.475544 |
| 1 2 | 6 1 | 68 | | -0.198323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.058681 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063295 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.065563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192127
Printed all double excitations greater than 0.055563
*******************************************************************************
--------------------------
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= 0.372941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2918163368 7.9407264590
2 0.3496663499 9.5149053914
3 0.3727187191 10.1421922676
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.937422928480260
@@ 2 2 -106.879572915402321
@@ 2 3 -106.856520546165910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2770 %
Double Excitation Contribution (+/-): 0.7630 % / 1.9600 %
||T1||/||T2|| : 5.9770
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 | | 0.765850 |
| 1 2 | 2 1 | 64 | | 0.204056 |
| 1 2 | 3 1 | 65 | | -0.486496 |
| 1 2 | 6 1 | 68 | | -0.204416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.018183 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015324 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011953 |
| 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.009957 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007046 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.015422 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.026401 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.029291 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030931 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.032813 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016977 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.010352 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.020383 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.011306 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.011853 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.012927 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007229 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007613 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007794 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.009226 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013421 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015901 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.013962 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.016042 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015685 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018336 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.014530 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.017100 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.008743 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.010077 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008713 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010481 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007872 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006851 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006661 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008407 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007602 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013521 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008533 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010042 |
| 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008890 |
| 1 1 2 1 | 13 25 1 2 | 75 81 | (-) 10795 | 0.006936 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008619 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010171 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007796 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008675 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.013196 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.014830 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.022135 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.025039 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.023618 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.026389 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024700 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.028104 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.024225 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.027908 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.012528 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.014484 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.007955 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013739 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.016404 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | 0.007389 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.008931 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.008073 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.009593 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.007376 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.007211 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.008532 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012000 |
| 1 1 2 1 | 18 28 1 2 | 80 84 | (-) 11202 | -0.007347 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.011096 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.009723 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006798 |
| 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | -0.006864 |
| 1 1 2 1 | 53 32 1 2 | 115 88 | (-) 11773 | -0.006800 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008299 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018096 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010560 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006822 |
| 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | 0.011331 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.016142 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.009777 |
| 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.007772 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.020335 |
| 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.007093 |
| 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | 0.012605 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.006887 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.007461 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.009358 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016278 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.017806 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019624 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.020137 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.011418 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007804 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007793 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.006601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0660 %
Double Excitation Contribution (+/-): 0.9418 % / 1.9922 %
||T1||/||T2|| : 5.7518
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 | | 0.758032 |
| 2 1 | 2 2 | 33 | | -0.533290 |
| 2 1 | 3 2 | 34 | | 0.229503 |
| 2 1 | 4 2 | 35 | | -0.214599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007568 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009061 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007664 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007662 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010401 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009907 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014313 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014070 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024569 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.022241 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027483 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022098 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027387 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025854 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029919 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011202 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013200 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.007386 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007841 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014306 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016642 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007766 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009107 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008634 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011205 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014203 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015122 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023277 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025082 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.025370 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027656 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024878 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027493 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025948 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029785 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011557 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013199 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007431 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007886 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014175 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016570 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007639 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009060 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008431 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011123 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015770 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010187 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015704 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013283 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010237 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009144 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008343 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016063 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.011049 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017389 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012454 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019271 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016610 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019608 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.008363 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010258 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009980 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011513 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007094 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007416 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.007707 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.010290 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.024581 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.015991 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.023739 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019399 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.016160 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.012440 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | -0.007262 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.008057 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007232 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007886 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.009256 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.010006 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015696 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017067 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.016155 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.017903 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017596 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019430 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016833 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.019581 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.009109 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.010162 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009770 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011420 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007797 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008030 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.008803 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007051 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.006852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3605 %
Double Excitation Contribution (+/-): 0.7431 % / 1.8964 %
||T1||/||T2|| : 6.0734
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 | | -0.221531 |
| 1 2 | 2 1 | 64 | | 0.793025 |
| 1 2 | 4 1 | 66 | | -0.388286 |
| 1 2 | 7 1 | 69 | | 0.272368 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.034350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032493
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= 0.372719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291814 7.940669
2 0.349664 9.514842
3 0.372717 10.142138
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.856522553356143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2770 %
Double Excitation Contribution (+/-): 0.7630 % / 1.9600 %
||T1||/||T2|| : 5.9770
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 | | 0.765850 |
| 1 2 | 2 1 | 64 | | 0.204055 |
| 1 2 | 3 1 | 65 | | -0.486496 |
| 1 2 | 6 1 | 68 | | -0.204416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.018183 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015324 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011953 |
| 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.009957 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007046 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.015422 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.026401 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.029291 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030931 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.032813 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016977 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.010352 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.020383 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.011306 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.011853 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.012927 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007229 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007613 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007794 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.009226 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013421 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015901 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.013962 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.016042 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015685 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018336 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.014530 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.017100 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.008743 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.010077 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008713 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010481 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007872 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006851 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006661 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008407 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007602 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013521 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008533 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010042 |
| 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008890 |
| 1 1 2 1 | 13 25 1 2 | 75 81 | (-) 10795 | 0.006936 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008619 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010171 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007796 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008675 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.013196 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.014830 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.022136 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.025040 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.023618 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.026389 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024700 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.028104 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.024225 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.027908 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.012528 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.014484 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.007955 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013739 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.016404 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | 0.007389 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.008931 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.008073 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.009593 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.007376 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.007211 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.008532 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012000 |
| 1 1 2 1 | 18 28 1 2 | 80 84 | (-) 11202 | -0.007347 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.011096 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.009723 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006798 |
| 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | -0.006864 |
| 1 1 2 1 | 53 32 1 2 | 115 88 | (-) 11773 | -0.006800 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008299 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.018096 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010560 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006822 |
| 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | 0.011331 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.016142 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.009777 |
| 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.007772 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.020335 |
| 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.007093 |
| 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | 0.012605 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.006887 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.007461 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.009358 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016278 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.017806 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019624 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.020137 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.011418 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007804 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007793 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.006601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0660 %
Double Excitation Contribution (+/-): 0.9418 % / 1.9922 %
||T1||/||T2|| : 5.7518
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 | | 0.758032 |
| 2 1 | 2 2 | 33 | | -0.533290 |
| 2 1 | 3 2 | 34 | | 0.229503 |
| 2 1 | 4 2 | 35 | | -0.214599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007568 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009061 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007664 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007662 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010401 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009907 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014313 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.014070 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024569 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.022241 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027483 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.022098 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027387 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025854 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029919 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011202 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013200 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.007386 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007841 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014306 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016642 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007766 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009107 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008634 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011205 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014203 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015122 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023277 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025082 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.025370 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027656 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024878 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027493 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025948 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029785 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011557 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013199 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007431 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007886 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014175 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016570 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007639 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009060 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008431 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011123 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015770 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010187 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015704 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013283 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010237 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009144 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008343 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016063 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.011049 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017389 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012454 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019271 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016610 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019608 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.008363 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010258 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009980 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011513 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007094 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007416 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.007707 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.010290 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.024581 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.015991 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.023739 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019399 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.016160 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.012440 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | -0.007262 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.008057 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007232 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007886 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.009256 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.010006 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015696 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017067 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.016155 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.017903 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017596 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019430 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016833 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.019581 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.009109 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.010162 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009770 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011420 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007797 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008030 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.008803 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007051 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.006852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3605 %
Double Excitation Contribution (+/-): 0.7431 % / 1.8964 %
||T1||/||T2|| : 6.0734
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 | | -0.221530 |
| 1 2 | 2 1 | 64 | | 0.793025 |
| 1 2 | 4 1 | 66 | | -0.388287 |
| 1 2 | 7 1 | 69 | | 0.272369 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.034350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032493
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= 0.349664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291809 7.940538
2 0.349679 9.515261
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.879559832968624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2986 %
Double Excitation Contribution (+/-): 0.7556 % / 1.9458 %
||T1||/||T2|| : 6.0015
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 | | 0.765949 |
| 1 2 | 2 1 | 64 | | 0.204082 |
| 1 2 | 3 1 | 65 | | -0.486546 |
| 1 2 | 6 1 | 68 | | -0.204422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.018112 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015291 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011933 |
| 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.009946 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007054 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.015310 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.026236 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.029137 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030795 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.032724 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016934 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.010341 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.020363 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.011302 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.011854 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.012913 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007226 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007613 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007719 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.009150 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013310 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015791 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.013862 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.015942 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015592 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018246 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.014474 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.017044 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.008713 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.010048 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008700 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010468 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007800 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006809 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006625 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008373 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007594 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013486 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008511 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.010022 |
| 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008879 |
| 1 1 2 1 | 13 25 1 2 | 75 81 | (-) 10795 | 0.006920 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008604 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010163 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007800 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008683 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.013062 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.014700 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021941 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024851 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.023439 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.026215 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024543 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027952 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.024127 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.027812 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.012482 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.014438 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.007945 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013720 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.016383 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | 0.007386 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.008928 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.008074 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.009594 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.007340 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.007181 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.008511 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.011915 |
| 1 1 2 1 | 18 28 1 2 | 80 84 | (-) 11202 | -0.007311 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.011054 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.009702 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006786 |
| 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | -0.006856 |
| 1 1 2 1 | 53 32 1 2 | 115 88 | (-) 11773 | -0.006765 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008266 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.017944 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010475 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006807 |
| 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | 0.011264 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.016069 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.009734 |
| 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.007711 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.020184 |
| 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.007054 |
| 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | 0.012541 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.006848 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.007439 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.009292 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.016181 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.017714 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019542 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.020084 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.011391 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007785 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007790 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.006574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0910 %
Double Excitation Contribution (+/-): 0.9324 % / 1.9765 %
||T1||/||T2|| : 5.7772
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 | | 0.758179 |
| 2 1 | 2 2 | 33 | | -0.533338 |
| 2 1 | 3 2 | 34 | | 0.229525 |
| 2 1 | 4 2 | 35 | | -0.214534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007550 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009044 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007656 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007655 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010392 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009911 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014167 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.013940 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024363 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.022064 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027293 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021948 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027221 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.025745 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029809 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.011158 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013152 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.007374 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007831 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.014286 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016620 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007763 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009103 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008636 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011204 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014052 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014979 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023062 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024875 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.025170 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027463 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024708 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027326 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025840 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029676 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011511 |
| 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013151 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007418 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007875 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014155 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016550 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007637 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009057 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008434 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011124 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015679 |
| 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010147 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015655 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013259 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010224 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009135 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008259 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.015948 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.010970 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017283 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.012383 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019175 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016545 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019545 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.008332 |
| 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010224 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009964 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011498 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007072 |
| 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007392 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.007638 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.010221 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.024423 |
| 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | 0.015922 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.023657 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.019360 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.016138 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.012428 |
| 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | -0.007256 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.008063 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.007226 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007883 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.009171 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.009926 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015572 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.016949 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.016043 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.017794 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.017494 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.019332 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.016770 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.019517 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.009076 |
| 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.010130 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009756 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011405 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007795 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008014 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | -0.008812 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007023 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.007961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.006822
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291789 7.939988
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.937450080577975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3493 %
Double Excitation Contribution (+/-): 0.7380 % / 1.9127 %
||T1||/||T2|| : 6.0602
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 | | 0.766140 |
| 1 2 | 2 1 | 64 | | 0.204178 |
| 1 2 | 3 1 | 65 | | -0.486639 |
| 1 2 | 6 1 | 68 | | -0.204449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.017945 |
| 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.015213 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.011887 |
| 2 1 1 1 | 12 26 1 2 | 12 82 | (-) 10866 | 0.009923 |
| 2 1 1 1 | 20 26 1 2 | 20 82 | (-) 10874 | -0.007071 |
| 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.015047 |
| 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.025850 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.028775 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | -0.030470 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.032513 |
| 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | -0.016829 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | -0.010312 |
| 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.020310 |
| 2 1 1 1 | 28 26 2 2 | 59 82 | (-) 10913 | -0.011287 |
| 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | -0.011850 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.012882 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007217 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.007611 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007529 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008971 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.013035 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.015532 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.013613 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.015706 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.015365 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.018032 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.014336 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.016912 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | -0.008638 |
| 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | 0.009977 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.008667 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.010436 |
| 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007631 |
| 2 1 1 1 | 11 33 1 2 | 11 89 | (-) 11803 | 0.006709 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (+) 11805 | -0.006536 |
| 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.008292 |
| 2 1 1 1 | 16 33 1 2 | 16 89 | (-) 11808 | -0.006527 |
| 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.007577 |
| 2 1 1 1 | 24 45 2 2 | 55 101 | (+) 13455 | -0.013405 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.008464 |
| 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | 0.009974 |
| 2 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008856 |
| 1 1 2 1 | 13 25 1 2 | 75 81 | (-) 10795 | 0.006884 |
| 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | 0.008570 |
| 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010144 |
| 1 1 2 1 | 30 25 1 2 | 92 81 | (-) 10812 | 0.007808 |
| 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008699 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.012738 |
| 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.014399 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.021473 |
| 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.024414 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.023013 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.025812 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | 0.024159 |
| 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | -0.027591 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.023887 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.027582 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | 0.012361 |
| 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | -0.014322 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | -0.007923 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | 0.013663 |
| 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | -0.016328 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (+) 10944 | 0.007371 |
| 1 1 2 1 | 28 26 1 2 | 90 82 | (-) 10944 | -0.008913 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | 0.008070 |
| 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | -0.009590 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.007258 |
| 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.007110 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.008464 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.011710 |
| 1 1 2 1 | 18 28 1 2 | 80 84 | (-) 11202 | -0.007229 |
| 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.010958 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.009657 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006763 |
| 1 1 2 1 | 30 28 1 2 | 92 84 | (-) 11214 | -0.006841 |
| 1 1 2 1 | 53 32 1 2 | 115 88 | (-) 11773 | -0.006687 |
| 1 1 2 1 | 54 32 1 2 | 116 88 | (-) 11774 | 0.008191 |
| 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.017586 |
| 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.010267 |
| 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | 0.006773 |
| 1 1 2 1 | 21 37 1 2 | 83 93 | (+) 12411 | 0.011107 |
| 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.015898 |
| 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.009636 |
| 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.007574 |
| 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.019831 |
| 4 1 3 1 | 14 25 1 2 | 132 81 | (-) 10852 | -0.006970 |
| 4 1 3 1 | 16 25 1 2 | 134 81 | (-) 10854 | 0.012396 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.006758 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.007388 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.009139 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.015954 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.017503 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.019348 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.019960 |
| 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | 0.011326 |
| 4 1 3 1 | 1 32 1 2 | 119 88 | (-) 11777 | -0.007741 |
| 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | 0.007781 |
| 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | -0.007781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.006512
*******************************************************************************
--------------------------
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= 0.375836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2941183971 8.0033687071
2 0.3514279787 9.5628417512
3 0.3752100541 10.2099849403
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.935120868151472
@@ 3 2 -106.877811286539171
@@ 3 3 -106.854029211209351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0985 %
Double Excitation Contribution : 7.9015 %
||T1||/||T2|| : 3.4141
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 | | 0.757698 |
| 1 3 | 3 1 | 81 | | -0.475113 |
| 1 3 | 6 1 | 84 | | -0.198206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.059695 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064182 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.066128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.191936
Printed all double excitations greater than 0.056219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1042 %
Double Excitation Contribution : 7.8958 %
||T1||/||T2|| : 3.4154
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 | | 0.751653 |
| 3 1 | 2 2 | 33 | | -0.512602 |
| 3 1 | 3 2 | 34 | | 0.214797 |
| 3 1 | 4 2 | 35 | | -0.196604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059145 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5262 %
Double Excitation Contribution : 7.4738 %
||T1||/||T2|| : 3.5185
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 | | 0.799052 |
| 1 3 | 4 1 | 82 | | -0.365468 |
| 1 3 | 7 1 | 85 | | 0.247686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.055611 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.059333 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.063978 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.060027 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.070749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192381
Printed all double excitations greater than 0.054676
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= 0.375210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294117 8.003339
2 0.351427 9.562803
3 0.375209 10.209947
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.854030593986579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0985 %
Double Excitation Contribution : 7.9015 %
||T1||/||T2|| : 3.4141
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 | | 0.757698 |
| 1 3 | 3 1 | 81 | | -0.475113 |
| 1 3 | 6 1 | 84 | | -0.198206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.059695 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.064182 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.066128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.191936
Printed all double excitations greater than 0.056219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1042 %
Double Excitation Contribution : 7.8958 %
||T1||/||T2|| : 3.4154
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 | | 0.751653 |
| 3 1 | 2 2 | 33 | | -0.512602 |
| 3 1 | 3 2 | 34 | | 0.214797 |
| 3 1 | 4 2 | 35 | | -0.196604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059145 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5262 %
Double Excitation Contribution : 7.4738 %
||T1||/||T2|| : 3.5185
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 | | 0.799052 |
| 1 3 | 4 1 | 82 | | -0.365469 |
| 1 3 | 7 1 | 85 | | 0.247686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.055611 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.059333 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.063978 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.060027 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.070749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192381
Printed all double excitations greater than 0.054676
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= 0.351427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294125 8.003553
2 0.351449 9.563408
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.877790477539079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1556 %
Double Excitation Contribution : 7.8444 %
||T1||/||T2|| : 3.4275
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 | | 0.757960 |
| 1 3 | 3 1 | 81 | | -0.475255 |
| 1 3 | 6 1 | 84 | | -0.198237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.059375 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063905 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.065950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1659 %
Double Excitation Contribution : 7.8341 %
||T1||/||T2|| : 3.4300
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 | | 0.751981 |
| 3 1 | 2 2 | 33 | | -0.512722 |
| 3 1 | 3 2 | 34 | | 0.214845 |
| 3 1 | 4 2 | 35 | | -0.196570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.058930 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192006
Printed all double excitations greater than 0.055979
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294141 8.003972
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.935098694481240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2818 %
Double Excitation Contribution : 7.7182 %
||T1||/||T2|| : 3.4578
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 | | 0.758521 |
| 1 3 | 3 1 | 81 | | -0.475544 |
| 1 3 | 6 1 | 84 | | -0.198323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.058681 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063295 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.065563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192127
Printed all double excitations greater than 0.055563
*******************************************************************************
--------------------------
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= 0.372941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2918163368 7.9407264590
2 0.3496663499 9.5149053914
3 0.3727187191 10.1421922676
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.937422928480260
@@ 3 2 -106.879572915402306
@@ 3 3 -106.856520546165925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2770 %
Double Excitation Contribution (+/-): 0.7630 % / 1.9600 %
||T1||/||T2|| : 5.9770
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 | | 0.765850 |
| 1 3 | 2 1 | 80 | | 0.204056 |
| 1 3 | 3 1 | 81 | | -0.486496 |
| 1 3 | 6 1 | 84 | | -0.204416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 46 2 2 | 45 102 | (-) 13579 | 0.006936 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008619 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010171 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007796 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.014830 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.025039 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.026389 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.028104 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.027908 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.014484 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.007955 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.016404 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.008931 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.009593 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.015422 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.026401 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.029291 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030931 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.032813 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016977 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.010352 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.020383 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.011306 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.011853 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.006887 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012000 |
| 3 1 1 1 | 19 49 2 2 | 50 105 | (-) 13986 | -0.007347 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.011096 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.009723 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006798 |
| 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | -0.006864 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.011418 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.012927 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007229 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007613 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007872 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006822 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008675 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.007461 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018096 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010560 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007793 |
| 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.007772 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.020335 |
| 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.007093 |
| 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | 0.012605 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.018183 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015324 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011953 |
| 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.009957 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007046 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.007376 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.007211 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.008532 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.009226 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015901 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.016042 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018336 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.017100 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.010077 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010481 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.009358 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016278 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.017806 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019624 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.020137 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006851 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008407 |
| 1 1 3 1 | 38 53 1 2 | 116 109 | (-) 14588 | -0.006800 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008299 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007804 |
| 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.011331 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.016142 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.009777 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007602 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013521 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008533 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010042 |
| 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.008890 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007793 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.023618 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.024225 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.014530 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013739 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008713 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.013196 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007794 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.013962 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.012528 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.008743 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | -0.007389 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.008073 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.022135 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013421 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024700 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015685 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.006601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0660 %
Double Excitation Contribution (+/-): 0.9418 % / 1.9922 %
||T1||/||T2|| : 5.7518
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 | | 0.758032 |
| 3 1 | 2 2 | 33 | | -0.533290 |
| 3 1 | 3 2 | 34 | | 0.229503 |
| 3 1 | 4 2 | 35 | | -0.214599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007568 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009061 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007664 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007662 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010401 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009907 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015122 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025082 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027656 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027493 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029785 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013199 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007886 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016570 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009060 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011123 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014313 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014070 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024569 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.022241 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027483 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022098 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027387 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025854 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029919 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011202 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013200 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007386 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007841 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014306 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016642 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007766 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009107 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008634 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011205 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015770 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010187 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015704 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013283 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010237 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009144 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010006 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017067 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017903 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019430 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019581 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010162 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011420 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007416 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007094 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007797 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.007707 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.010290 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.024581 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.015991 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.023739 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019399 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.016160 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.012440 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | -0.007262 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.008057 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.008803 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007232 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.008343 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016063 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.011049 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.017389 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012454 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019271 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016610 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.019608 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.008363 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.010258 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009980 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011513 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007886 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007051 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007978 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008030 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025948 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.011557 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.007431 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.014175 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007639 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008431 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.009256 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015696 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.016155 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017596 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016833 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.009109 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009770 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014203 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023277 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.025370 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.006852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3605 %
Double Excitation Contribution (+/-): 0.7431 % / 1.8964 %
||T1||/||T2|| : 6.0734
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 | | -0.221531 |
| 1 3 | 2 1 | 80 | | 0.793025 |
| 1 3 | 4 1 | 82 | | -0.388286 |
| 1 3 | 7 1 | 85 | | 0.272368 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.034350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032493
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= 0.372719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291814 7.940669
2 0.349664 9.514842
3 0.372717 10.142138
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.856522553356143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2770 %
Double Excitation Contribution (+/-): 0.7630 % / 1.9600 %
||T1||/||T2|| : 5.9770
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 | | 0.765850 |
| 1 3 | 2 1 | 80 | | 0.204055 |
| 1 3 | 3 1 | 81 | | -0.486496 |
| 1 3 | 6 1 | 84 | | -0.204416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 46 2 2 | 45 102 | (-) 13579 | 0.006936 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008619 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010171 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007796 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.014830 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.025040 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.026389 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.028104 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.027908 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.014484 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.007955 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.016404 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.008931 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.009593 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.015422 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.026401 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.029291 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030931 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.032813 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016977 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.010352 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.020383 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.011306 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.011853 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.006887 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012000 |
| 3 1 1 1 | 19 49 2 2 | 50 105 | (-) 13986 | -0.007347 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.011096 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.009723 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006798 |
| 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | -0.006864 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.011418 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.012927 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007229 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007613 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007872 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006822 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008675 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.007461 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.018096 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010560 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007793 |
| 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.007772 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.020335 |
| 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.007093 |
| 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | 0.012605 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.018183 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015324 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011953 |
| 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.009957 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007046 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.007376 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.007211 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.008532 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.009226 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015901 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.016042 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018336 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.017100 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.010077 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010481 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.009358 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016278 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.017806 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019624 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.020137 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006851 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008407 |
| 1 1 3 1 | 38 53 1 2 | 116 109 | (-) 14588 | -0.006800 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008299 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007804 |
| 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.011331 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.016142 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.009777 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007602 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013521 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008533 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010042 |
| 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.008890 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007793 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.023618 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.024225 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.014530 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013739 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008713 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.013196 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007794 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.013962 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.012528 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.008743 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | -0.007389 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.008073 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.022136 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013421 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024700 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015685 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.006601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0660 %
Double Excitation Contribution (+/-): 0.9418 % / 1.9922 %
||T1||/||T2|| : 5.7518
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 | | 0.758032 |
| 3 1 | 2 2 | 33 | | -0.533290 |
| 3 1 | 3 2 | 34 | | 0.229503 |
| 3 1 | 4 2 | 35 | | -0.214599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007568 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009061 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007664 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007662 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010401 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009907 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015122 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025082 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027656 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027493 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029785 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013199 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007886 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016570 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009060 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011123 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014313 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.014070 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024569 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.022241 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027483 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.022098 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027387 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025854 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029919 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011202 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013200 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007386 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007841 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014306 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016642 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007766 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009107 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008634 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011205 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015770 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010187 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015704 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013283 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010237 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009144 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010006 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017067 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017903 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019430 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019581 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010162 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011420 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007416 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007094 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007797 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.007707 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.010290 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.024581 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.015991 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.023739 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019399 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.016160 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.012440 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | -0.007262 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.008057 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.008803 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007232 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.008343 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016063 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.011049 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.017389 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012454 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019271 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016610 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.019608 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.008363 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.010258 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009980 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011513 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007886 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007051 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007978 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008030 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025948 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.011557 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.007431 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.014175 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007639 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008431 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.009256 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015696 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.016155 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017596 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016833 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.009109 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009770 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014203 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023277 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.025370 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.006852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3605 %
Double Excitation Contribution (+/-): 0.7431 % / 1.8964 %
||T1||/||T2|| : 6.0734
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 | | -0.221530 |
| 1 3 | 2 1 | 80 | | 0.793025 |
| 1 3 | 4 1 | 82 | | -0.388287 |
| 1 3 | 7 1 | 85 | | 0.272369 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.034350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032493
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= 0.349664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291809 7.940538
2 0.349679 9.515261
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.879559832968624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2986 %
Double Excitation Contribution (+/-): 0.7556 % / 1.9458 %
||T1||/||T2|| : 6.0015
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 | | 0.765949 |
| 1 3 | 2 1 | 80 | | 0.204082 |
| 1 3 | 3 1 | 81 | | -0.486546 |
| 1 3 | 6 1 | 84 | | -0.204422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 46 2 2 | 45 102 | (-) 13579 | 0.006920 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008604 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010163 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007800 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.014700 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024851 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.026215 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027952 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.027812 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.014438 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.007945 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.016383 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.008928 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.009594 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.015310 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.026236 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.029137 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030795 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.032724 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016934 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.010341 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.020363 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.011302 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.011854 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.006848 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.011915 |
| 3 1 1 1 | 19 49 2 2 | 50 105 | (-) 13986 | -0.007311 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.011054 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.009702 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006786 |
| 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | -0.006856 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.011391 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.012913 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007226 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007613 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007800 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006807 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008683 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.007439 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.017944 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010475 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007790 |
| 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.007711 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.020184 |
| 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.007054 |
| 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | 0.012541 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.018112 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015291 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011933 |
| 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.009946 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007054 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.007340 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.007181 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.008511 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.009150 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015791 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.015942 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018246 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.017044 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.010048 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010468 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.009292 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.016181 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.017714 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019542 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.020084 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006809 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008373 |
| 1 1 3 1 | 38 53 1 2 | 116 109 | (-) 14588 | -0.006765 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008266 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007785 |
| 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.011264 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.016069 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.009734 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007594 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013486 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008511 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.010022 |
| 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.008879 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007790 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.023439 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.024127 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.014474 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013720 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008700 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.013062 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007719 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.013862 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.012482 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.008713 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | -0.007386 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.008074 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021941 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013310 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024543 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015592 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.006574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0910 %
Double Excitation Contribution (+/-): 0.9324 % / 1.9765 %
||T1||/||T2|| : 5.7772
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 | | 0.758179 |
| 3 1 | 2 2 | 33 | | -0.533338 |
| 3 1 | 3 2 | 34 | | 0.229525 |
| 3 1 | 4 2 | 35 | | -0.214534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007550 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009044 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007656 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007655 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.010392 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.009911 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014979 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024875 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.027463 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.027326 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.029676 |
| 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.013151 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.007875 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.016550 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009057 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011124 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014167 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.013940 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024363 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.022064 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.027293 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021948 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.027221 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.025745 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.029809 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.011158 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.013152 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007374 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.007831 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.014286 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.016620 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007763 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009103 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008636 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011204 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.015679 |
| 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.010147 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.015655 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013259 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010224 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.009135 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009926 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016949 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.017794 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.019332 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.019517 |
| 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.010130 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011405 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007392 |
| 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007072 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007795 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.007638 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.010221 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.024423 |
| 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | 0.015922 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.023657 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.019360 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.016138 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.012428 |
| 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | -0.007256 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.008063 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | -0.008812 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.007226 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.008259 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.015948 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.010970 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.017283 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.012383 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.019175 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016545 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.019545 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.008332 |
| 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.010224 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009964 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011498 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007883 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007023 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.007961 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008014 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.025840 |
| 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.011511 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.007418 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.014155 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007637 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008434 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.009171 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015572 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.016043 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.017494 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.016770 |
| 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.009076 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009756 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014052 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023062 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.025170 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.006822
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291789 7.939988
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.937450080577989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3493 %
Double Excitation Contribution (+/-): 0.7380 % / 1.9127 %
||T1||/||T2|| : 6.0602
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 | | 0.766140 |
| 1 3 | 2 1 | 80 | | 0.204178 |
| 1 3 | 3 1 | 81 | | -0.486639 |
| 1 3 | 6 1 | 84 | | -0.204449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 46 2 2 | 45 102 | (-) 13579 | 0.006884 |
| 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | 0.008570 |
| 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010144 |
| 3 1 1 1 | 31 46 2 2 | 62 102 | (-) 13596 | 0.007808 |
| 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.014399 |
| 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.024414 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.025812 |
| 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | -0.027591 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.027582 |
| 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | -0.014322 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | -0.007923 |
| 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | -0.016328 |
| 3 1 1 1 | 29 47 1 2 | 29 103 | (-) 13697 | -0.008913 |
| 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | -0.009590 |
| 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.015047 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.025850 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.028775 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | -0.030470 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.032513 |
| 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | -0.016829 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | -0.010312 |
| 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.020310 |
| 3 1 1 1 | 29 47 2 2 | 60 103 | (-) 13728 | -0.011287 |
| 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | -0.011850 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.006758 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.011710 |
| 3 1 1 1 | 19 49 2 2 | 50 105 | (-) 13986 | -0.007229 |
| 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.010958 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.009657 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006763 |
| 3 1 1 1 | 31 49 2 2 | 62 105 | (-) 13998 | -0.006841 |
| 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | 0.011326 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.012882 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007217 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.007611 |
| 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007631 |
| 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | 0.006773 |
| 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008699 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.007388 |
| 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.017586 |
| 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.010267 |
| 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | -0.007781 |
| 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.007574 |
| 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.019831 |
| 1 1 3 1 | 24 46 1 2 | 102 102 | (-) 13636 | -0.006970 |
| 1 1 3 1 | 26 46 1 2 | 104 102 | (-) 13638 | 0.012396 |
| 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.017945 |
| 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.015213 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.011887 |
| 1 1 3 1 | 38 46 1 2 | 116 102 | (-) 13650 | 0.009923 |
| 1 1 3 1 | 46 46 1 2 | 124 102 | (-) 13658 | -0.007071 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.007258 |
| 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.007110 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.008464 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008971 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.015532 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.015706 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.018032 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.016912 |
| 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | 0.009977 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.010436 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.009139 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.015954 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.017503 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.019348 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.019960 |
| 1 1 3 1 | 6 53 1 2 | 84 109 | (-) 14556 | 0.006709 |
| 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.008292 |
| 1 1 3 1 | 11 53 1 2 | 89 109 | (-) 14561 | -0.006527 |
| 1 1 3 1 | 38 53 1 2 | 116 109 | (-) 14588 | -0.006687 |
| 1 1 3 1 | 39 53 1 2 | 117 109 | (-) 14589 | 0.008191 |
| 1 1 3 1 | 42 53 1 2 | 120 109 | (-) 14592 | -0.007741 |
| 3 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.011107 |
| 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.015898 |
| 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.009636 |
| 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.007577 |
| 3 2 1 2 | 25 10 1 1 | 25 122 | (+) 16239 | -0.013405 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.008464 |
| 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | 0.009974 |
| 1 2 3 2 | 53 17 1 1 | 131 129 | (+) 17283 | 0.008856 |
| 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | -0.007781 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.023013 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.023887 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.014336 |
| 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | -0.013663 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.008667 |
| 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.012738 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007529 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.013613 |
| 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | -0.012361 |
| 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | 0.008638 |
| 3 1 2 2 | 23 46 1 1 | 55 108 | (+) 33429 | -0.007371 |
| 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | -0.008070 |
| 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.021473 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.013035 |
| 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | -0.024159 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.015365 |
| 2 1 3 2 | 13 33 1 1 | 76 95 | (+) 32228 | 0.006536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.006512
*******************************************************************************
--------------------------
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= 0.434415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3614299788 9.8350100178
2 0.3628446064 9.8735039934
3 0.4337447298 11.8027944911
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.867809286477268
@@ 4 2 -106.866394658858368
@@ 4 3 -106.795494535485261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4088 %
Double Excitation Contribution : 7.5912 %
||T1||/||T2|| : 3.4890
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 | | 0.532990 |
| 2 3 | 2 1 | 65 | | -0.362954 |
| 3 2 | 1 1 | 33 | | 0.532990 |
| 3 2 | 2 1 | 34 | | -0.362954 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011847 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018071 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.012471 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015556 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025574 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027179 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029333 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011272 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012428 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011070 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013857 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022582 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037513 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.041987 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042410 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.046530 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.021876 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015825 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028026 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015428 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016084 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012439 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030164 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016082 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018827 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015501 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024190 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024388 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026538 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011705 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.029572 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.018639 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025727 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020907 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021582 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034672 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037903 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037448 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.039834 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017997 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012584 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022501 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012165 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013048 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017648 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.011139 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016084 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013785 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.025645 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013930 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015267 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011705 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029572 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018639 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022582 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037513 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041987 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042410 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046530 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021876 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015825 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028026 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015428 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016084 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012439 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017648 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.011139 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016084 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013785 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025574 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.027179 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029333 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.030164 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016082 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018827 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025727 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020907 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018071 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012471 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015501 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011847 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013857 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021582 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034672 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037903 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037448 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039834 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017997 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012584 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022501 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012165 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013048 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024190 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024388 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026538 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025645 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013930 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015267 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015556 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011272 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012428 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.192259
Printed all double excitations greater than 0.011021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6007 %
Double Excitation Contribution : 7.3993 %
||T1||/||T2|| : 3.5376
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 | | 0.535959 |
| 2 3 | 2 1 | 65 | | -0.360944 |
| 3 2 | 1 1 | 33 | | -0.535959 |
| 3 2 | 2 1 | 34 | | 0.360944 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010956 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010956 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010956 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010956 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011886 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018164 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.012533 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.013104 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023769 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.026055 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028448 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011742 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013916 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.010921 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.021619 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036893 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.041767 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042234 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.046571 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.021851 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015899 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028068 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015449 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016102 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012470 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.029554 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015775 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018525 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015229 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023769 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.024118 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026208 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011753 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.029740 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.018739 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.025868 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021010 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.021619 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034767 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.038058 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037617 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.040071 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.018105 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.012697 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022647 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012248 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013147 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.017525 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.011052 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.015974 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013685 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.025515 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013843 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015213 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011753 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029740 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018739 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021619 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036893 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041767 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042234 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046571 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021851 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015899 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028068 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015449 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016102 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012470 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017525 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.011052 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015974 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013685 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023769 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.026055 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028448 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029554 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015775 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018525 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025868 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021010 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018164 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012533 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015229 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011886 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013916 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010921 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021619 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034767 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.038058 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037617 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040071 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.018105 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012697 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022647 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012248 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013147 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023769 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024118 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026208 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025515 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013843 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015213 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013104 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.192459
Printed all double excitations greater than 0.010881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3839 %
Double Excitation Contribution : 7.6161 %
||T1||/||T2|| : 3.4828
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 | | 0.396373 |
| 2 3 | 2 1 | 65 | | 0.509606 |
| 2 3 | 4 1 | 67 | | 0.201362 |
| 3 2 | 1 1 | 33 | | 0.396377 |
| 3 2 | 2 1 | 34 | | 0.509611 |
| 3 2 | 4 1 | 36 | | 0.201364 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.014968 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011214 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.013219 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.019591 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036098 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.038621 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.040896 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.013330 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.016883 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.015314 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015319 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.011272 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017272 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027359 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032528 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.030817 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035886 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015184 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.013318 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021091 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011549 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012004 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.043432 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.021688 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.014201 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026726 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014765 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015374 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.011650 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017149 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034012 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.034213 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.036600 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.015946 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.012717 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024274 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.015222 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020429 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015987 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016571 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024261 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029556 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026350 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030779 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.011814 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011189 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016773 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.026607 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.016902 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023731 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019835 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016385 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.012397 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.036825 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.018346 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021521 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011695 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012492 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015108 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024273 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.015222 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017272 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027359 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.032528 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.030817 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035885 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015184 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013318 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021091 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011549 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012004 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.026606 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.016902 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.023731 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019834 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016385 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.012397 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036097 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038621 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.040896 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.043431 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.021687 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.014201 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026725 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014765 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015374 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.011650 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020429 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015987 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.014968 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011214 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.013219 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017148 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015319 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.011272 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.015945 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.012717 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016570 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024260 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.029555 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026350 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030779 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.011814 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011189 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016773 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034012 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034213 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.036600 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.036825 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.018346 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021521 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011694 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012492 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.019591 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015108 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.013330 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.016883 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.015314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.192233
Printed all double excitations greater than 0.011039
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= 0.433745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361429 9.834982
2 0.362843 9.873474
3 0.433743 11.802757
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.795495928068746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4088 %
Double Excitation Contribution : 7.5912 %
||T1||/||T2|| : 3.4890
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 | | 0.532991 |
| 2 3 | 2 1 | 65 | | -0.362952 |
| 3 2 | 1 1 | 33 | | 0.532991 |
| 3 2 | 2 1 | 34 | | -0.362952 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011847 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018071 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.012471 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015556 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025574 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027179 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029333 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011272 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012428 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011070 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013857 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022582 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037513 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.041987 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.042410 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.046530 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.021876 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015825 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028026 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015428 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016084 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012439 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030164 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016082 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018827 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015501 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024190 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024388 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026538 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011706 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.029572 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.018639 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025727 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020907 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021582 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034672 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037903 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.037448 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.039834 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017997 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012584 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022501 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012166 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013048 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017648 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.011139 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016084 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013785 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.025645 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013930 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015267 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011706 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029572 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018639 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022582 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037513 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041987 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042410 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046530 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021876 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015825 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028026 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015428 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016084 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012439 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017648 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.011139 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016084 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013785 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025574 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.027179 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029333 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.030164 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016082 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018827 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025727 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020907 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018071 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012471 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015501 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011847 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013857 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021582 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034672 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037903 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037448 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039834 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017997 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012584 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022501 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012166 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013048 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024190 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024388 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026538 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025645 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013930 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015267 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015556 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011272 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012428 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.192259
Printed all double excitations greater than 0.011021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6007 %
Double Excitation Contribution : 7.3993 %
||T1||/||T2|| : 3.5376
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 | | 0.535959 |
| 2 3 | 2 1 | 65 | | -0.360944 |
| 3 2 | 1 1 | 33 | | -0.535959 |
| 3 2 | 2 1 | 34 | | 0.360944 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010956 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010956 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010956 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010956 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011886 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018164 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.012533 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.013104 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023769 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.026055 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028448 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011742 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013916 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.010921 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.021619 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036893 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.041767 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042234 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.046571 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.021851 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015899 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028068 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015449 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016102 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012470 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.029554 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015775 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018525 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015229 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023769 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.024118 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026208 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011753 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.029740 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.018739 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.025868 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.021010 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.021619 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034767 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.038058 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037617 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.040071 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.018105 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.012697 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022647 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012248 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013147 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.017525 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.011052 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.015974 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013685 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.025515 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013843 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015213 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011753 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029740 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018739 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021619 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036893 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041767 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042234 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046571 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021851 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015899 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028068 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015449 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016102 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012470 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017525 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.011052 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015974 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013685 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023769 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.026055 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028448 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029554 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015775 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018525 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025868 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.021010 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018164 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012533 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015229 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011886 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013916 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010921 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021619 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034767 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.038058 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037617 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040071 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.018105 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012697 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022647 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012248 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013147 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023769 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024118 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026208 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025515 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013843 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015213 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.013104 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.192459
Printed all double excitations greater than 0.010881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3839 %
Double Excitation Contribution : 7.6161 %
||T1||/||T2|| : 3.4828
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 | | 0.396370 |
| 2 3 | 2 1 | 65 | | 0.509607 |
| 2 3 | 4 1 | 67 | | 0.201363 |
| 3 2 | 1 1 | 33 | | 0.396375 |
| 3 2 | 2 1 | 34 | | 0.509613 |
| 3 2 | 4 1 | 36 | | 0.201365 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.014968 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011214 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.013219 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.019591 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036098 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.038621 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.040896 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.013330 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.016883 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.015314 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015319 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.011272 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017272 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027359 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.032528 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.030817 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035885 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015184 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.013318 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021091 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011549 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012004 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.043432 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.021688 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.014202 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026726 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014765 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015374 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.011650 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017149 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034012 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.034213 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.036600 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.015946 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.012717 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024273 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.015222 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020429 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015987 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016571 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024261 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.029555 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.026350 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030779 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.011814 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011189 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016773 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.026607 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.016902 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023731 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019835 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016385 |
| 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.012398 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.036826 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.018346 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021521 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011695 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012492 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015108 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024273 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.015222 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017272 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027359 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.032527 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.030817 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035885 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015184 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013317 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021091 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011549 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012004 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.026607 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.016902 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.023731 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019834 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016385 |
| 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.012397 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036097 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.038621 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.040896 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.043431 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.021688 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.014201 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026725 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014765 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015374 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.011650 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020428 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015987 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.014968 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011214 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.013219 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017149 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015319 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.011272 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.015945 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.012717 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016570 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024260 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.029555 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.026349 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030778 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.011814 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011189 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016773 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034012 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034213 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.036600 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.036825 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.018346 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021521 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011695 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012492 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.019591 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015108 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.013330 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.016883 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.015314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.192233
Printed all double excitations greater than 0.011039
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= 0.362843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361424 9.834846
2 0.362831 9.873126
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.866408563912287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5513 %
Double Excitation Contribution : 7.4487 %
||T1||/||T2|| : 3.5249
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 | | 0.533532 |
| 2 3 | 2 1 | 65 | | -0.363139 |
| 3 2 | 1 1 | 33 | | 0.533532 |
| 3 2 | 2 1 | 34 | | -0.363139 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011795 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.017989 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.012443 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015360 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025244 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.026844 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029037 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011184 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012368 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011012 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013831 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022177 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036893 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.041385 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.041890 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.046188 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.021721 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015773 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027955 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015415 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016090 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012474 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.029963 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015982 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018777 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010925 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015278 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023824 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024021 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026216 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011453 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.028951 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.018379 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025442 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020779 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021119 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033968 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037228 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036867 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.039455 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017827 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012534 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022424 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012151 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013053 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017303 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.010993 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.015921 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013705 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.025429 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013819 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015215 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011453 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.028951 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018379 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022177 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036893 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041385 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041890 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046188 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021721 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015773 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027955 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015415 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016090 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012474 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017303 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010993 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015921 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013705 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025244 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.026844 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029037 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029963 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015982 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018777 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010925 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025442 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020779 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.017989 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012443 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015278 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011795 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013831 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021119 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033968 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037228 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036867 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039455 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017827 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012534 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022424 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012151 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013052 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023824 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024021 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026216 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025429 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013819 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015215 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015360 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011184 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012368 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.192407
Printed all double excitations greater than 0.010917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7463 %
Double Excitation Contribution : 7.2537 %
||T1||/||T2|| : 3.5758
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 | | 0.536503 |
| 2 3 | 2 1 | 65 | | -0.361120 |
| 3 2 | 1 1 | 33 | | -0.536503 |
| 3 2 | 2 1 | 34 | | 0.361120 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010950 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010950 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010950 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010950 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011832 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018082 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.012505 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012815 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023387 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.025706 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028138 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011690 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013890 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.010941 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.021144 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036230 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.041149 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041702 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.046225 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.021694 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015846 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027997 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.015437 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016111 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012508 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.029352 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015672 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018475 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.014997 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023387 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.023743 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025876 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.011502 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.029116 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.018480 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.025581 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020883 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.021144 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034049 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.037372 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037026 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.039686 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.017934 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.012646 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022570 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.012234 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013153 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.017183 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.010909 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.015812 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013607 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.025296 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013731 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015160 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011502 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029116 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018480 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021144 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036230 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041149 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041702 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046225 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021694 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015846 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027997 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015437 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016111 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012508 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017183 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010909 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015812 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013607 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023387 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.025706 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.028138 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029352 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015672 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018475 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025581 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020883 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018082 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012505 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014997 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011832 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013890 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.010941 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021144 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034049 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037372 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037026 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039686 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017934 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012646 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022570 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012234 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013153 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023387 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.023743 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025876 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025296 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013731 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015160 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012815 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.192610
Printed all double excitations greater than 0.010773
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361422 9.834784
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.867817593446887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5513 %
Double Excitation Contribution : 7.4487 %
||T1||/||T2|| : 3.5249
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 | | 0.533532 |
| 2 3 | 2 1 | 65 | | -0.363139 |
| 3 2 | 1 1 | 33 | | 0.533532 |
| 3 2 | 2 1 | 34 | | -0.363139 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011795 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.017989 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.012443 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.015360 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025244 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.026844 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.029037 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011184 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012368 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.011012 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013831 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022177 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036893 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.041385 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.041890 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.046188 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.021721 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015773 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027955 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.015415 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016090 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012474 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.029963 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015982 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018777 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010925 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015278 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023824 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.024021 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.026216 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.011453 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.028951 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.018379 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025442 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020779 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021119 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.033968 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.037228 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036867 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.039455 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.017827 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012534 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022424 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012151 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013053 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.017303 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.010993 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.015921 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013705 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.025429 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.013819 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015215 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.011453 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.028951 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.018379 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022177 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036893 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.041385 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041890 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.046188 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.021721 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.015773 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027955 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.015415 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016090 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012474 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.017303 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010993 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.015921 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013705 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025244 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.026844 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.029037 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.029963 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015982 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018777 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010925 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025442 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020779 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.017989 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.012443 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015278 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011795 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013831 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021119 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.033968 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.037228 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036867 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.039455 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.017827 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012534 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022424 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012151 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013052 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023824 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.024021 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.026216 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.025429 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013819 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015215 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015360 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011184 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012368 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.011012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.192407
Printed all double excitations greater than 0.010917
*******************************************************************************
--------------------------
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= 0.432847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3584469665 9.7538381234
2 0.3625114761 9.8644390567
3 0.4324401590 11.7672953141
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.870792298799273
@@ 4 2 -106.866727789162141
@@ 4 3 -106.796799106275643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5503 %
Double Excitation Contribution (+/-): 0.6006 % / 1.8491 %
||T1||/||T2|| : 6.3103
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 | | 0.532471 |
| 2 3 | 2 1 | 65 | | -0.380263 |
| 3 2 | 1 1 | 33 | | 0.532475 |
| 3 2 | 2 1 | 34 | | -0.380263 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007731 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009007 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006822 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012340 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013654 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014836 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006682 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006907 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010666 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018222 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020658 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020921 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023114 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010871 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007900 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013973 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007703 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008042 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015601 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008287 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009814 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010858 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007296 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011759 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008381 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013070 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013425 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014706 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008376 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009280 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011457 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012818 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009229 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010430 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009577 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009268 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016377 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014738 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018390 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014628 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018255 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017099 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019670 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007352 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008874 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006268 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009390 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011167 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006499 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008320 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.009172 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007450 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008399 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006332 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007215 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011014 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013049 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007067 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006603 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007865 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013425 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014706 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008376 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009280 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010665 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018222 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020658 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020920 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023114 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.010871 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007900 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013973 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007703 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008042 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008320 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009172 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007450 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008399 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006332 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007215 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012340 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.013654 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014836 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015601 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008287 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009814 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011457 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012818 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009229 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010429 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007731 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009007 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009268 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014738 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007296 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014628 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008381 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009390 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006603 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006906 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009577 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016377 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018390 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018255 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019670 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008874 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006268 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011167 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006499 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010858 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011759 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013070 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013049 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007067 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007865 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006822 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006682 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017099 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011014 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.006261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4293 %
Double Excitation Contribution (+/-): 0.6360 % / 1.9347 %
||T1||/||T2|| : 6.1563
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 | | -0.548375 |
| 2 3 | 2 1 | 65 | | 0.370999 |
| 3 2 | 1 1 | 33 | | 0.548363 |
| 3 2 | 2 1 | 34 | | -0.370989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007985 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009292 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006414 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007876 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012959 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013867 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014925 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007122 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011585 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019261 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021587 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021808 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023964 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011268 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008166 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014446 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007956 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008301 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006416 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015467 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008230 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009671 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010805 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007476 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011589 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008621 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012934 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013879 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015206 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008659 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009585 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011823 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.013232 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009516 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010751 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009951 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009960 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016996 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015622 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019062 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015476 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018874 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018028 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020301 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007730 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009126 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006452 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009859 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011481 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006659 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008130 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008983 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007265 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008212 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007045 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011233 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012747 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006936 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006722 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007651 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013879 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015206 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.008660 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.009585 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011585 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019261 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021587 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021808 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023965 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011268 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008166 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014447 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007956 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008301 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006416 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008130 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008983 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007266 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008212 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007046 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012959 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013867 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014925 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.015468 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008230 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009672 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.011823 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.013232 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009516 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010751 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007985 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009292 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006415 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009960 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015622 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007476 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015476 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008622 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009859 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006722 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007122 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009952 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016996 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019063 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018875 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020302 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009126 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006452 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011482 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006659 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010805 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011589 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012935 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012747 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006936 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007652 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007876 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018028 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011234 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.006413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2850 %
Double Excitation Contribution (+/-): 0.7616 % / 1.9534 %
||T1||/||T2|| : 5.9860
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 | | 0.425904 |
| 2 3 | 2 1 | 65 | | 0.504797 |
| 2 3 | 4 1 | 67 | | 0.210892 |
| 3 2 | 1 1 | 33 | | 0.425736 |
| 3 2 | 2 1 | 34 | | 0.504577 |
| 3 2 | 4 1 | 36 | | 0.210798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007021 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008000 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010541 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016538 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019065 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019541 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.006960 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007763 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.007860 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008879 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015340 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.017456 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016919 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019302 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008281 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007085 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011350 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.021369 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010535 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007083 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013159 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007291 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007619 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.010177 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014487 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.015630 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.016866 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010208 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017009 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | (-) 24193 | -0.006779 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011995 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012993 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.007520 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.008149 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009842 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010947 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007629 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008585 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008063 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.021477 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014272 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014558 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015874 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016243 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014797 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014986 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016620 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007676 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009072 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011932 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013124 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.007364 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.008354 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010421 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011724 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008603 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009803 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006826 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008108 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.015599 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.017993 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006731 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008780 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008774 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010529 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012000 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012998 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.007523 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.008152 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008882 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015346 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.017463 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016926 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019309 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.008284 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007088 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011354 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011938 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013130 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.007367 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.008358 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010426 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011729 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008606 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009807 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006829 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008112 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016546 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019073 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019550 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.021379 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010540 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007086 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013164 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007294 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007622 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009846 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010952 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007632 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008589 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007023 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008003 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.021486 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.010181 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014564 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.015638 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016250 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010212 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | -0.006782 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007679 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008778 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008066 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014278 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015880 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014803 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016626 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009076 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014493 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016874 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017016 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.018001 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008784 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010534 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010545 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.006963 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007767 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.007863 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014992 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.015605 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197266
Printed all double excitations greater than 0.006591
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= 0.432440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358443 9.753743
2 0.362508 9.864343
3 0.432436 11.767191
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.796802928791521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5502 %
Double Excitation Contribution (+/-): 0.6006 % / 1.8491 %
||T1||/||T2|| : 6.3103
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 | | 0.532474 |
| 2 3 | 2 1 | 65 | | -0.380259 |
| 3 2 | 1 1 | 33 | | 0.532477 |
| 3 2 | 2 1 | 34 | | -0.380260 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007731 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009007 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006822 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012340 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013654 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014836 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006682 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006907 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010666 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018222 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020658 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020921 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023114 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010871 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007900 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013973 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007703 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008042 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015601 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008287 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009814 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010858 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007296 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011759 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008381 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.013070 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013425 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014706 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008376 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009280 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011458 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012819 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009229 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010430 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009577 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009269 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016377 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014738 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018390 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014628 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018255 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017100 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019670 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007352 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008874 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006268 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009390 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011167 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006499 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008320 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.009172 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007450 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008399 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006332 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007215 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011014 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013049 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007067 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006603 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007865 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013425 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014706 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008376 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009280 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010666 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018222 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020658 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020921 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023114 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.010871 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007900 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013973 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007703 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008042 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008320 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.009172 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007450 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008399 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006332 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007215 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012340 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.013654 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014836 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015601 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008287 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009814 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011457 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012818 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009229 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010430 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007731 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009007 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009268 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014738 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007296 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014628 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008381 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009390 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006603 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006906 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009577 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016377 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018390 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018255 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019670 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008874 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006268 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011167 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006499 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010858 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011759 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.013070 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013049 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007067 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007865 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006822 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006682 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017099 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011014 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.006261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4293 %
Double Excitation Contribution (+/-): 0.6360 % / 1.9347 %
||T1||/||T2|| : 6.1563
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 | | -0.548375 |
| 2 3 | 2 1 | 65 | | 0.370999 |
| 3 2 | 1 1 | 33 | | 0.548363 |
| 3 2 | 2 1 | 34 | | -0.370989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007985 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009292 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006414 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007876 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012959 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013867 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014925 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007122 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011585 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019261 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021587 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021808 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023964 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011268 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008166 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014446 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007956 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008301 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006416 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015467 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008230 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009671 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010805 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007476 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011589 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008621 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012934 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013879 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015206 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008659 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009585 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011823 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.013232 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009516 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010751 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009951 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009960 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016996 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015622 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019062 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015476 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018874 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018028 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020301 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007730 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009126 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006452 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009859 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011481 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006659 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008130 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008983 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007265 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008212 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007045 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011233 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012747 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006936 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006722 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007651 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013879 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015206 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.008660 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.009585 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011585 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019261 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021587 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021808 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023965 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011268 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008166 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014447 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007956 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008301 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006416 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008130 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008983 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007266 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008212 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007046 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012959 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013867 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014925 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.015468 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008230 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009672 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.011823 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.013232 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009516 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010751 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007985 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009292 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006415 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009960 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015622 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007476 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015476 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008622 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009859 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006722 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007122 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009952 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016996 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019063 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018875 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020302 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009126 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006452 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011482 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006659 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010805 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011589 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012935 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012747 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006936 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007652 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007876 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018028 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011234 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.006413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2850 %
Double Excitation Contribution (+/-): 0.7616 % / 1.9534 %
||T1||/||T2|| : 5.9861
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 | | 0.425900 |
| 2 3 | 2 1 | 65 | | 0.504800 |
| 2 3 | 4 1 | 67 | | 0.210893 |
| 3 2 | 1 1 | 33 | | 0.425732 |
| 3 2 | 2 1 | 34 | | 0.504580 |
| 3 2 | 4 1 | 36 | | 0.210800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007021 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008000 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010541 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016538 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.019065 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019541 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.006960 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007763 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.007860 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008879 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015340 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.017456 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016919 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019302 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008281 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007085 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011349 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.021369 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010535 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007083 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013159 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007291 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007619 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.010177 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014487 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.015630 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.016866 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010208 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017009 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | (-) 24193 | -0.006779 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011995 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012993 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.007520 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.008149 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009842 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010947 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007629 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008585 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008063 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.021477 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014272 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014558 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015874 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016243 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014797 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014986 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016620 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007676 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009072 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011932 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013124 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.007364 |
| 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.008354 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010421 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011724 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008603 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009803 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006826 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008108 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.015599 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.017993 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.006731 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008780 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008774 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010529 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012000 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012998 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.007523 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.008152 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008882 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015346 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.017463 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016926 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019309 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.008284 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007088 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011354 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011938 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013130 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.007367 |
| 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.008358 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.010426 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011729 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008606 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009807 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006829 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008112 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016546 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019073 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019550 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.021379 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010540 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007086 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013164 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007294 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007622 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009846 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010952 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007632 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008588 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007023 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008003 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.021486 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.010181 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014564 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.015638 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.016250 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010212 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | -0.006782 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007679 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008778 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008066 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014278 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.015880 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014803 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016626 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009076 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014493 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016874 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017016 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.018001 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.008784 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010534 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010545 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.006963 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007767 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.007863 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014992 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.015605 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.006734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197266
Printed all double excitations greater than 0.006591
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= 0.362508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358402 9.752623
2 0.362491 9.863871
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.866748657264225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6023 %
Double Excitation Contribution (+/-): 0.5863 % / 1.8114 %
||T1||/||T2|| : 6.3802
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 | | 0.532687 |
| 2 3 | 2 1 | 65 | | -0.380315 |
| 3 2 | 1 1 | 33 | | 0.532688 |
| 3 2 | 2 1 | 34 | | -0.380315 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007685 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008963 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006219 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006670 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012136 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013467 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014670 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006646 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006891 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010428 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017888 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020347 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020650 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022935 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010788 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007871 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013930 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007692 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008041 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006233 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015491 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008232 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009785 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010638 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007153 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011563 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008247 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012894 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013105 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014399 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008239 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009151 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011309 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012675 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009160 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010363 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009306 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009033 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016004 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014420 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018048 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014351 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017957 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016895 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019476 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007266 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008786 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006242 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009346 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011123 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006497 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008138 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008998 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007364 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008316 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006290 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007174 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010893 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012936 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007008 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006572 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007837 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013105 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014399 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008239 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009151 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010428 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017888 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020347 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020650 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022935 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.010788 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007871 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013930 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007692 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008041 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006233 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008138 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008998 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007364 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008316 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006290 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007174 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012136 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.013467 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014670 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015491 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008232 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009785 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011309 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012675 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009160 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010363 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007685 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008963 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006219 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009033 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014420 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007153 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014351 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008247 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009346 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006572 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006891 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009306 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016004 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018048 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017957 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019476 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008785 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006242 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011123 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006497 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010638 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011563 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012894 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012936 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007008 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007837 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006670 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006646 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016895 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010893 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.006194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4836 %
Double Excitation Contribution (+/-): 0.6206 % / 1.8958 %
||T1||/||T2|| : 6.2241
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 | | -0.548627 |
| 2 3 | 2 1 | 65 | | 0.371007 |
| 3 2 | 1 1 | 33 | | 0.548627 |
| 3 2 | 2 1 | 34 | | -0.371007 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007939 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009247 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006397 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007768 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012778 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013688 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014764 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007106 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011369 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018934 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021270 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021533 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023778 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.011184 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008135 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014404 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007946 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008301 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006432 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015357 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008175 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009642 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010595 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007329 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011397 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008487 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012764 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013546 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014885 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008518 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009451 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011668 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.013081 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009445 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010682 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009677 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009712 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016616 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015289 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018710 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015187 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018568 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017815 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020099 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007640 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009035 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006424 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009813 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011437 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006658 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007946 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008807 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007177 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008127 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007003 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011111 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012634 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.006876 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006690 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007622 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013546 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.014885 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.008518 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.009451 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011369 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018934 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021270 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021533 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.023778 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.011184 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008135 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014404 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007946 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008301 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006432 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007946 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008807 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007177 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.008127 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007003 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012778 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013688 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014764 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.015357 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008175 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009642 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.011668 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.013081 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009445 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010682 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007939 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009247 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.006397 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009712 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015289 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007329 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015187 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008487 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009813 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006690 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007106 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.009677 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016616 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.018710 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018568 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020099 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009035 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006424 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011437 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006658 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010595 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011397 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012764 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.012634 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.006876 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007622 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007768 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.017815 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011111 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.006345
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358414 9.752931
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.870825628539606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6054 %
Double Excitation Contribution (+/-): 0.5855 % / 1.8091 %
||T1||/||T2|| : 6.3844
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 | | 0.532679 |
| 2 3 | 2 1 | 65 | | -0.380333 |
| 3 2 | 1 1 | 33 | | 0.532680 |
| 3 2 | 2 1 | 34 | | -0.380333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007682 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008959 |
| 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.006216 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006661 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012125 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013459 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014662 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006644 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006887 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010413 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017869 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020328 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020634 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.022922 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.010784 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007867 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013927 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007691 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008040 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006233 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.015485 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008229 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009782 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010628 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.007145 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011554 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008238 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012884 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013089 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014381 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008232 |
| 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009143 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011300 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012665 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009154 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010357 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009294 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009021 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015985 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.014403 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018028 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014338 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017942 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.016883 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.019464 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.007263 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.008783 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006238 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009343 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011120 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006496 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.008131 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008991 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007358 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008310 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006285 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007169 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010885 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.012930 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007005 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006570 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007834 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013089 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014381 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008232 |
| 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009143 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010413 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017869 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020328 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020634 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.022922 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.010784 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007867 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013927 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007691 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008040 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006233 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008131 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008991 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007358 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008310 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006285 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007169 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012125 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.013459 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014662 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015485 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008229 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009783 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011300 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012665 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009154 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010357 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007682 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008959 |
| 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.006216 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009021 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.014403 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007145 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014338 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008238 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009343 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006570 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006887 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009294 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015985 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018028 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017942 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.019464 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.008783 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006238 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011120 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006496 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010628 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011554 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012884 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.012930 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007005 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007834 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006661 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006644 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.016883 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010885 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.006190
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9237565494
Total MP2 energy: -107.2231826521
Total CC2 energy: -107.2263528020
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2473426 | 6.73053 | 54285.417 | 92.66 |
| ^1A1 | 2 | 0.3262904 | 8.87881 | 71612.465 | 92.55 |
| ^1A1 | 3 | 0.3344537 | 9.10095 | 73404.096 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2466283 | 6.71110 | 54128.665 | 97.06 |
| ^3A1 | 2 | 0.3239888 | 8.81618 | 71107.316 | 97.09 |
| ^3A1 | 3 | 0.3286851 | 8.94398 | 72138.036 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2665209 | 7.25240 | 58494.583 | 92.87 |
| ^1B1 | 2 | 0.3166634 | 8.61685 | 69499.590 | 92.61 |
| ^1B1 | 3 | 0.3454485 | 9.40013 | 75817.185 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2655583 | 7.22621 | 58283.308 | 97.48 |
| ^3B1 | 2 | 0.3156118 | 8.58823 | 69268.778 | 97.10 |
| ^3B1 | 3 | 0.3436827 | 9.35208 | 75429.643 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2665209 | 7.25240 | 58494.583 | 92.87 |
| ^1B2 | 2 | 0.3166634 | 8.61685 | 69499.590 | 92.61 |
| ^1B2 | 3 | 0.3454485 | 9.40013 | 75817.185 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2655583 | 7.22621 | 58283.308 | 97.48 |
| ^3B2 | 2 | 0.3156118 | 8.58823 | 69268.778 | 97.10 |
| ^3B2 | 3 | 0.3436827 | 9.35208 | 75429.643 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3344541 | 9.10096 | 73404.198 | 92.89 |
| ^1A2 | 2 | 0.3356575 | 9.13370 | 73668.299 | 93.10 |
| ^1A2 | 3 | 0.4015545 | 10.92686 | 88131.036 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3326013 | 9.05054 | 72997.553 | 97.56 |
| ^3A2 | 2 | 0.3353765 | 9.12606 | 73606.644 | 97.43 |
| ^3A2 | 3 | 0.4003945 | 10.89529 | 87876.435 | 97.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9790102405
2 ^1A1 -106.9000623986
3 ^1A1 -106.8918991275
1 ^3A1 -106.9797244544
2 ^3A1 -106.9023640269
3 ^3A1 -106.8976677245
1 ^1B1 -106.9598318695
2 ^1B1 -106.9096893670
3 ^1B1 -106.8809042876
1 ^3B1 -106.9607945105
2 ^3B1 -106.9107410250
3 ^3B1 -106.8826700587
1 ^1B2 -106.9598318695
2 ^1B2 -106.9096893670
3 ^1B2 -106.8809042876
1 ^3B2 -106.9607945105
2 ^3B2 -106.9107410250
3 ^3B2 -106.8826700587
1 ^1A2 -106.8918986617
2 ^1A2 -106.8906953307
3 ^1A2 -106.8247982541
1 ^3A2 -106.8937514735
2 ^3A2 -106.8909762532
3 ^3A2 -106.8259582982
Total SCF energy: -106.9237565494
Total RSTAR energy: -107.2263528020
Total CCSD energy: -107.2198068804
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2855390 | 7.76991 | 62668.565 | 95.52 |
| ^1A1 | 2 | 0.3617789 | 9.84450 | 79401.283 | 95.51 |
| ^1A1 | 3 | 0.3661848 | 9.96440 | 80368.282 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2837237 | 7.72051 | 62270.151 | 98.39 |
| ^3A1 | 2 | 0.3512314 | 9.55749 | 77086.378 | 98.70 |
| ^3A1 | 3 | 0.3627567 | 9.87111 | 79615.898 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2955461 | 8.04222 | 64864.867 | 95.36 |
| ^1B1 | 2 | 0.3538299 | 9.62820 | 77656.684 | 95.58 |
| ^1B1 | 3 | 0.3758362 | 10.22702 | 82486.517 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2922189 | 7.95168 | 64134.639 | 98.50 |
| ^3B1 | 2 | 0.3515910 | 9.56728 | 77165.307 | 98.47 |
| ^3B1 | 3 | 0.3729407 | 10.14823 | 81851.026 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2955461 | 8.04222 | 64864.867 | 95.36 |
| ^1B2 | 2 | 0.3538299 | 9.62820 | 77656.684 | 95.58 |
| ^1B2 | 3 | 0.3758362 | 10.22702 | 82486.517 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2922189 | 7.95168 | 64134.639 | 98.50 |
| ^3B2 | 2 | 0.3515910 | 9.56728 | 77165.307 | 98.47 |
| ^3B2 | 3 | 0.3729407 | 10.14823 | 81851.026 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3617797 | 9.84453 | 79401.460 | 95.38 |
| ^1A2 | 2 | 0.3631514 | 9.88185 | 79702.524 | 95.60 |
| ^1A2 | 3 | 0.4344150 | 11.82103 | 95343.064 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3580663 | 9.74348 | 78586.463 | 98.60 |
| ^3A2 | 2 | 0.3626460 | 9.86810 | 79591.602 | 98.53 |
| ^3A2 | 3 | 0.4328474 | 11.77838 | 94999.013 | 98.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9342678870
2 ^1A1 -106.8580280118
3 ^1A1 -106.8536220419
1 ^3A1 -106.9360831919
2 ^3A1 -106.8685754961
3 ^3A1 -106.8570501565
1 ^1B1 -106.9242607953
2 ^1B1 -106.8659769903
3 ^1B1 -106.8439706521
1 ^3B1 -106.9275879597
2 ^3B1 -106.8682158685
3 ^3B1 -106.8468661625
1 ^1B2 -106.9242607953
2 ^1B2 -106.8659769903
3 ^1B2 -106.8439706521
1 ^3B2 -106.9275879597
2 ^3B2 -106.8682158685
3 ^3B2 -106.8468661625
1 ^1A2 -106.8580272077
2 ^1A2 -106.8566554552
3 ^1A2 -106.7853919125
1 ^3A2 -106.8617406043
2 ^3A2 -106.8571608549
3 ^3A2 -106.7869595251
Total SCF energy: -106.9237565494
Total RSTAR energy: -107.2198068804
Total CC3 energy: -107.2292392653
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2820482 | 7.67492 | 61902.421 | 91.92 |
| ^1A1 | 2 | 0.3614231 | 9.83482 | 79323.201 | 92.80 |
| ^1A1 | 3 | 0.3635543 | 9.89282 | 79790.956 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2806229 | 7.63614 | 61589.600 | 96.81 |
| ^3A1 | 2 | 0.3524854 | 9.59162 | 77361.600 | 97.77 |
| ^3A1 | 3 | 0.3607888 | 9.81756 | 79183.996 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2941406 | 8.00397 | 64556.393 | 92.28 |
| ^1B1 | 2 | 0.3514488 | 9.56341 | 77134.092 | 92.17 |
| ^1B1 | 3 | 0.3752087 | 10.20995 | 82348.784 | 92.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2917892 | 7.93999 | 64040.323 | 97.35 |
| ^3B1 | 2 | 0.3496794 | 9.51526 | 76745.764 | 97.09 |
| ^3B1 | 3 | 0.3727167 | 10.14214 | 81801.862 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2941406 | 8.00397 | 64556.393 | 92.28 |
| ^1B2 | 2 | 0.3514488 | 9.56341 | 77134.092 | 92.17 |
| ^1B2 | 3 | 0.3752087 | 10.20995 | 82348.784 | 92.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2917892 | 7.93999 | 64040.323 | 97.35 |
| ^3B2 | 2 | 0.3496794 | 9.51526 | 76745.764 | 97.09 |
| ^3B2 | 3 | 0.3727167 | 10.14214 | 81801.862 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3614217 | 9.83478 | 79322.887 | 92.55 |
| ^1A2 | 2 | 0.3628307 | 9.87313 | 79632.134 | 92.75 |
| ^1A2 | 3 | 0.4337433 | 11.80276 | 95195.658 | 92.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3584136 | 9.75293 | 78662.700 | 97.61 |
| ^3A2 | 2 | 0.3624906 | 9.86387 | 79557.492 | 97.48 |
| ^3A2 | 3 | 0.4324363 | 11.76719 | 94908.805 | 97.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9471910796
2 ^1A1 -106.8678161642
3 ^1A1 -106.8656849165
1 ^3A1 -106.9486163962
2 ^3A1 -106.8767538767
3 ^3A1 -106.8684504283
1 ^1B1 -106.9350986945
2 ^1B1 -106.8777904775
3 ^1B1 -106.8540305940
1 ^3B1 -106.9374500806
2 ^3B1 -106.8795598330
3 ^3B1 -106.8565225534
1 ^1B2 -106.9350986945
2 ^1B2 -106.8777904775
3 ^1B2 -106.8540305940
1 ^3B2 -106.9374500806
2 ^3B2 -106.8795598330
3 ^3B2 -106.8565225534
1 ^1A2 -106.8678175934
2 ^1A2 -106.8664085639
3 ^1A2 -106.7954959281
1 ^3A2 -106.8708256285
2 ^3A2 -106.8667486573
3 ^3A2 -106.7968029288
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24674.170 33469.946
Date and time (Linux) : Thu Jan 23 06:58:46 2020
Host name : nazare082.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 51 minutes 22 seconds
Total wall time used in DALTON: 9 hours 17 minutes 52 seconds
Date and time (Linux) : Thu Jan 23 06:58:46 2020
Host name : nazare082.cluster
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