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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:02:30 2020
Host name : nazare074.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 2.700
*******************************************************************
*********** 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 0.72818161 Isotope 1
3 : 0.00000000 0.00000000 -1.97181839 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 -1.9718183900
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.459787 0.000000 1.000000 0.000000
IC 10.459787 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48316.38 MHz ( 1.611661 cm-1)
@ Nuclear repulsion energy : 10.000000000000 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 0.63817932 1.62208993 5.41070960
Time used in DERHAM is 0.11 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 4.11 seconds
Total CPU time used in HERMIT: 4.39 seconds
Total wall time used in HERMIT: 1.11 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
-26.383165 -2.517093 -1.590591 -0.711059 -0.181120
-0.106172
Huckel EWMO eigenvalues for symmetry : 2
-0.737351 -0.122649
Huckel EWMO eigenvalues for symmetry : 3
-0.737351 -0.122649
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:02:31 2020
Host name : nazare074.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 1.14 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -106.872044972 1.85D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.973747
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.961005512 8.64D-01 -8.90D-02 4 1 1 0
Virial theorem: -V/T = 2.012241
@ MULPOP Li 0.53; F -0.53;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.983945375 9.45D-02 -2.29D-02 4 1 1 0
Virial theorem: -V/T = 1.997832
@ MULPOP Li 0.53; F -0.53;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.984810855 2.02D-02 -8.65D-04 4 1 1 0
Virial theorem: -V/T = 1.998518
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 5 -106.984889406 4.09D-03 -7.86D-05 4 1 1 0
Virial theorem: -V/T = 1.998563
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 6 -106.984893866 9.86D-04 -4.46D-06 4 1 1 0
Virial theorem: -V/T = 1.998574
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 7 -106.984894122 1.83D-04 -2.56D-07 4 1 1 0
Virial theorem: -V/T = 1.998576
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 8 -106.984894127 3.09D-05 -5.01D-09 4 1 1 0
Virial theorem: -V/T = 1.998576
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 9 -106.984894127 3.57D-06 -1.16D-10 4 1 1 0
Virial theorem: -V/T = 1.998576
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 10 -106.984894127 8.40D-07 -1.55D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.984894127305 8.40D-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 -26.11714194 -2.41202157 -1.39338046 -0.51587533 -0.00426099
0.05046706 0.05602971 0.13586399 0.16877975 0.18496915
0.22418249 0.34906860 0.42595899 0.45987771 0.46871353
0.50790843 0.63177777 0.72804631 0.79614900 0.88826058
0.99890100 1.16347907 1.22146837 1.24702359
2 B1 -0.49130702 0.03275102 0.11060578 0.20026599 0.29724127
0.46176834 0.49057124 0.59161813 0.66219038 0.92896035
1.05363513 1.24902004 1.35537889 1.36241696 1.47195553
1.53636804 1.94727009 2.48319067 2.97610976 4.33786902
4.75682409
3 B2 -0.49130702 0.03275102 0.11060578 0.20026599 0.29724127
0.46176834 0.49057124 0.59161813 0.66219038 0.92896035
1.05363513 1.24902004 1.35537889 1.36241696 1.47195553
1.53636804 1.94727009 2.48319067 2.97610976 4.33786902
4.75682409
4 A2 0.16877975 0.45987771 0.50790843 0.99890100 1.22146837
1.24702359 1.33854531 1.98547606 2.22162361 4.84080765
5.80105076 12.11735312 12.12059003 15.21315906 15.53499817
31.79350114
E(LUMO) : -0.00426099 au (symmetry 1)
- E(HOMO) : -0.49130702 au (symmetry 2)
------------------------------------------
gap : 0.48704603 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.328 0.861
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.984894127305
@ Nuclear repulsion: 10.000000000000
@ Electronic energy: -116.984894127305
@ Final gradient norm: 0.000000839683
Date and time (Linux) : Wed Jan 22 22:02:32 2020
Host name : nazare074.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 1.0023 -0.0624 -0.0230 0.0051 -0.0210 -0.0572
2 Li :s 0.0000 0.0190 0.0654 0.1618 0.1121 -0.0739 0.0339
3 Li :s 0.0001 0.0367 0.0802 0.2152 9.1678 -9.5385 -36.2605
4 Li :s 0.0002 -0.0109 0.0156 -0.1062 -16.3218 16.7556 64.6944
5 Li :s -0.0000 0.0006 -0.0004 0.0045 2.4489 -2.0752 -6.4892
6 Li :pz -0.0000 -0.0234 0.0384 0.0945 -0.0230 0.0037 -0.0343
7 Li :pz 0.0001 0.0232 0.0055 0.0748 -0.1323 -0.1301 0.0865
8 Li :pz -0.0000 0.0028 0.0027 -0.0228 -0.0295 0.9821 -0.8045
9 Li :pz 0.0000 -0.0007 -0.0004 0.0001 -0.4378 -1.3877 0.5361
10 Li :dxx 0.0000 -0.0010 -0.0034 -0.0085 -0.0298 -0.0269 0.0718
11 Li :dyy 0.0000 -0.0010 -0.0034 -0.0085 -0.0298 -0.0269 0.0718
12 Li :dzz -0.0001 -0.0049 0.0098 0.0190 0.0031 0.1429 0.0598
13 Li :dxx -0.0001 -0.0072 -0.0150 -0.0257 0.1477 0.1043 -0.3640
14 Li :dyy -0.0001 -0.0072 -0.0150 -0.0257 0.1477 0.1043 -0.3640
15 Li :dzz 0.0002 -0.0085 -0.0112 -0.0020 0.0013 -0.5091 -0.3401
16 Li :dxx -0.0000 0.0010 -0.0033 0.0139 1.7689 -1.9193 -7.0949
17 Li :dyy -0.0000 0.0010 -0.0033 0.0139 1.7689 -1.9193 -7.0949
18 Li :dzz -0.0000 0.0014 -0.0007 -0.0088 1.8367 -1.6702 -7.0480
21 Li :fzzz -0.0000 -0.0032 0.0073 0.0085 0.0030 0.0234 -0.0145
22 Li :fxxz -0.0000 -0.0023 0.0002 -0.0006 -0.0027 -0.0388 0.0152
23 Li :fyyz -0.0000 -0.0023 0.0002 -0.0006 -0.0027 -0.0388 0.0152
24 Li :fzzz 0.0000 -0.0021 0.0017 -0.0066 -0.0061 -0.0564 0.0271
25 Li :g500 0.0000 0.0003 0.0004 0.0008 -0.0069 -0.0117 0.0122
26 Li :g500 0.0000 0.0007 0.0008 0.0016 -0.0139 -0.0234 0.0243
27 Li :g500 -0.0000 0.0008 0.0009 -0.0007 -0.0039 0.0199 0.0260
28 Li :g500 0.0000 0.0003 0.0004 0.0008 -0.0069 -0.0117 0.0122
29 Li :g500 -0.0000 0.0008 0.0009 -0.0007 -0.0039 0.0199 0.0260
30 Li :g500 -0.0000 0.0001 0.0020 0.0008 0.0038 0.0371 0.0113
31 F :s 1.0018 -0.0008 -0.0084 0.0008 0.0007 0.0030 -0.0022
32 F :s 0.0072 0.0408 0.9380 -0.0596 -0.0202 0.0540 -0.0250
33 F :s 0.0002 -0.0011 0.0068 -0.0110 -0.0099 -0.0380 0.0277
34 F :s -0.0025 -0.0000 -0.0105 0.0043 -0.0217 -0.0549 0.0388
35 F :s -0.0038 0.0115 -0.0463 -0.0798 0.1012 0.2449 -0.2250
36 F :pz -0.0017 -0.0242 -0.0363 -0.9381 0.0120 0.0140 0.0178
37 F :pz 0.0009 0.0029 0.0027 -0.0028 -0.0087 -0.0533 0.0269
38 F :pz 0.0007 -0.0108 -0.0059 0.0589 0.0392 0.2328 -0.1190
39 F :pz 0.0005 -0.0001 0.0140 -0.0267 -0.0291 -0.0508 0.0517
46 F :dxx 0.0003 -0.0007 0.0056 -0.0068 -0.0105 -0.0379 0.0277
47 F :dyy 0.0003 -0.0007 0.0056 -0.0068 -0.0105 -0.0379 0.0277
48 F :dzz 0.0003 0.0024 0.0110 0.0013 -0.0100 -0.0413 0.0258
52 F :fxxz -0.0000 0.0012 0.0007 -0.0053 -0.0040 -0.0230 0.0115
53 F :fyyz -0.0000 0.0012 0.0007 -0.0053 -0.0040 -0.0230 0.0115
54 F :fzzz -0.0000 0.0006 -0.0005 -0.0074 -0.0040 -0.0232 0.0123
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0560 0.0000 0.0632 -0.0247 -0.0691 -0.0645 0.0000
2 Li :s -0.0886 0.0000 0.2857 -0.1183 -0.0171 0.1039 0.0000
3 Li :s -27.6907 0.0000 60.6363 3.3855 -49.0293 -43.7710 0.0000
4 Li :s 49.6049 -0.0000-103.5661 -2.3513 87.0616 80.6988 -0.0000
5 Li :s -3.7044 0.0000 6.6625 0.3558 -4.4017 -3.7640 0.0000
6 Li :pz 0.0013 0.0000 -0.0469 -0.0169 -0.0901 -0.0093 0.0000
7 Li :pz 1.0273 -0.0000 -0.0110 3.6013 1.4838 3.7565 -0.0000
8 Li :pz 1.6803 0.0000 1.0504 -2.2063 1.6357 -0.9097 0.0000
9 Li :pz -0.8915 -0.0000 -0.4293 0.7937 -0.5086 0.2634 -0.0000
10 Li :dxx 0.1575 -0.4062 -0.0110 0.2663 0.1057 -0.3849 -0.8475
11 Li :dyy 0.1575 0.4062 -0.0110 0.2663 0.1057 -0.3849 0.8475
12 Li :dzz -0.0082 -0.0000 -0.0639 -0.2127 -0.1498 0.7030 -0.0000
13 Li :dxx -0.8629 1.8237 0.0742 -1.4551 -0.8596 1.4674 3.9133
14 Li :dyy -0.8629 -1.8237 0.0742 -1.4551 -0.8596 1.4674 -3.9133
15 Li :dzz 0.7058 -0.0000 0.7858 2.0134 2.1225 -1.8182 -0.0000
16 Li :dxx -5.3494 -0.9069 12.1782 0.5967 -10.5188 -10.5057 -0.8294
17 Li :dyy -5.3494 0.9069 12.1782 0.5967 -10.5188 -10.5057 0.8294
18 Li :dzz -6.2710 0.0000 11.7587 -0.8016 -11.3040 -9.7097 0.0000
19 Li :fxxz -0.0445 -0.0143 -0.0150 -0.0742 -0.0825 -0.0435 0.0805
20 Li :fyyz -0.0445 0.0143 -0.0150 -0.0742 -0.0825 -0.0435 -0.0805
21 Li :fzzz 0.0507 -0.0000 0.0484 0.0038 0.1052 0.0501 -0.0000
22 Li :fxxz -0.1912 0.0433 -0.1256 -0.2237 -0.3733 -0.4262 -0.2965
23 Li :fyyz -0.1912 -0.0433 -0.1256 -0.2237 -0.3733 -0.4262 0.2965
24 Li :fzzz -0.1486 0.0000 -0.1115 0.0645 -0.3193 0.1792 0.0000
25 Li :g500 0.0464 -0.1388 0.0154 0.0885 0.0332 -0.1467 -0.2957
26 Li :g500 0.0929 0.0000 0.0307 0.1771 0.0664 -0.2935 0.0000
27 Li :g500 -0.0108 -0.1388 -0.0195 -0.0199 -0.1220 0.0346 -0.2899
28 Li :g500 0.0464 0.1388 0.0154 0.0885 0.0332 -0.1467 0.2957
29 Li :g500 -0.0108 0.1388 -0.0195 -0.0199 -0.1220 0.0346 0.2899
30 Li :g500 -0.0375 -0.0000 -0.0200 -0.0795 -0.1186 0.2388 -0.0000
31 F :s -0.0008 0.0000 0.0028 -0.0169 0.0001 -0.0240 0.0000
32 F :s -0.0690 0.0000 -0.0039 0.0571 0.1215 -0.1521 0.0000
33 F :s 0.0060 0.0000 -0.0377 0.2378 0.0158 0.2971 0.0000
34 F :s 0.1409 0.0000 -0.0038 0.6240 0.2715 0.6693 -0.0000
35 F :s -1.4042 0.0000 -0.3270 -4.6547 -2.4845 -6.1929 0.0000
36 F :pz 0.0457 -0.0000 0.0614 0.0961 -0.0662 0.0474 -0.0000
37 F :pz -0.0803 0.0000 -0.0767 0.0939 -0.1477 -0.0118 0.0000
38 F :pz 0.3258 -0.0000 0.3262 -0.4448 0.6097 0.0409 -0.0000
39 F :pz 0.3938 -0.0000 0.1133 1.2454 0.7053 1.2422 -0.0000
43 F :dxx 0.0018 -0.0002 -0.0022 0.0186 0.0027 0.0218 -0.0001
44 F :dyy 0.0018 0.0002 -0.0022 0.0186 0.0027 0.0218 0.0001
45 F :dzz -0.0019 0.0000 -0.0038 0.0152 -0.0021 0.0224 0.0000
46 F :dxx 0.0404 -0.0015 -0.0241 0.2844 0.0714 0.3255 0.0027
47 F :dyy 0.0404 0.0015 -0.0241 0.2844 0.0714 0.3255 -0.0027
48 F :dzz -0.0039 0.0000 -0.0404 0.2462 -0.0028 0.3268 -0.0000
52 F :fxxz -0.0303 -0.0003 -0.0313 0.0466 -0.0556 -0.0052 0.0020
53 F :fyyz -0.0303 0.0003 -0.0313 0.0466 -0.0556 -0.0052 -0.0020
54 F :fzzz -0.0288 0.0000 -0.0312 0.0488 -0.0547 -0.0036 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0366 -0.0090 0.0555 0.0098 0.0980 0.0146 -0.0000
2 Li :px -0.0511 -0.1653 -0.3626 -0.2414 1.6236 0.1006 0.0000
3 Li :px -0.0299 0.5893 2.1447 1.0721 -2.5933 -0.1601 -0.0000
4 Li :px 0.0039 -1.3071 -1.2565 -0.4211 0.8797 0.0491 -0.0000
5 Li :dxz -0.0238 0.1036 -0.2069 0.8836 0.3743 -1.1509 -0.0000
6 Li :dxz 0.0059 -0.4415 0.8942 -3.9475 -1.8518 5.3040 0.0000
7 Li :dxz -0.0293 0.2263 -0.5836 1.7829 0.5118 -1.2420 -0.0000
8 Li :fxxx 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 -0.0822
9 Li :fxyy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 0.2467
10 Li :fxzz -0.0076 0.0132 0.0304 0.0695 -0.0737 0.1882 -0.0000
11 Li :fxxx 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 0.2632
12 Li :fxyy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 -0.7896
13 Li :fxzz -0.0023 -0.0269 -0.0640 -0.1660 0.1805 -0.7387 -0.0000
14 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 -0.0070
15 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 0.0209
16 Li :g500 -0.0027 0.0352 -0.0685 0.3032 0.1340 -0.4180 -0.0000
17 F :px -0.9149 0.0565 -0.0974 -0.1712 -0.1373 -0.0393 0.0000
18 F :px 0.0068 0.0046 0.0028 0.0157 -0.0149 0.0895 -0.0000
19 F :px 0.0070 -0.0201 -0.0119 -0.0472 0.0692 -0.3686 0.0000
20 F :px -0.0458 0.0134 -0.0187 -0.0311 -0.0774 0.4409 -0.0000
23 F :dxz 0.0110 0.0036 0.0013 0.0295 -0.0151 0.0284 0.0000
27 F :fxxx -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 0.0004
28 F :fxyy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 -0.0012
29 F :fxzz -0.0034 0.0023 0.0007 0.0034 -0.0062 0.0267 -0.0000
Orbital 8 9 10 11
1 Li :px 0.0299 0.3366 0.0103 0.0748
2 Li :px 0.8807 -0.0379 -1.6585 -0.7465
3 Li :px -0.4670 2.3124 0.0889 0.0677
4 Li :px 0.1179 -0.6261 -0.0145 -0.0083
5 Li :dxz -1.8128 -0.2409 -1.2724 2.6482
6 Li :dxz 8.3886 0.9426 3.1325 -10.8190
7 Li :dxz -1.1941 -0.0912 -0.8773 1.0429
8 Li :fxxx 0.0450 0.1739 0.0525 0.0741
9 Li :fxyy 0.0450 0.1739 0.0525 0.0741
10 Li :fxzz -0.2768 0.1919 -0.1789 -0.4036
11 Li :fxxx -0.1418 -0.4975 0.1327 0.0056
12 Li :fxyy -0.1418 -0.4975 0.1327 0.0056
13 Li :fxzz 0.9787 -0.4143 -0.6486 -0.1982
14 Li :g500 -0.6024 -0.0813 -0.4143 0.9395
15 Li :g500 -0.6024 -0.0813 -0.4143 0.9395
16 Li :g500 -0.6032 -0.0699 -0.5020 0.9111
17 F :px -0.3091 -0.0499 -0.2430 -0.3309
18 F :px -0.3049 0.0007 0.6983 0.5602
19 F :px 1.2905 0.0027 -3.1499 -2.5226
20 F :px -1.5628 -0.1928 3.9208 2.4807
22 F :dxz -0.0072 -0.0019 -0.0034 -0.0145
23 F :dxz -0.0518 0.0175 -0.1335 -0.1422
24 F :fxxx -0.0037 -0.0003 0.0129 0.0104
25 F :fxyy -0.0037 -0.0003 0.0129 0.0104
26 F :fxzz -0.0046 0.0001 0.0127 0.0075
27 F :fxxx -0.1284 -0.0012 0.3189 0.2494
28 F :fxyy -0.1284 -0.0012 0.3189 0.2494
29 F :fxzz -0.1254 -0.0001 0.3196 0.2676
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0366 -0.0090 0.0555 0.0098 0.0980 0.0146 0.0000
2 Li :py -0.0511 -0.1653 -0.3626 -0.2414 1.6236 0.1006 -0.0000
3 Li :py -0.0299 0.5893 2.1447 1.0721 -2.5933 -0.1601 -0.0000
4 Li :py 0.0039 -1.3071 -1.2565 -0.4211 0.8797 0.0491 -0.0000
5 Li :dyz -0.0238 0.1036 -0.2069 0.8836 0.3743 -1.1509 -0.0000
6 Li :dyz 0.0059 -0.4415 0.8942 -3.9475 -1.8518 5.3040 0.0000
7 Li :dyz -0.0293 0.2263 -0.5836 1.7829 0.5118 -1.2420 0.0000
8 Li :fxxy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 0.2467
9 Li :fyyy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 -0.0822
10 Li :fyzz -0.0076 0.0132 0.0304 0.0695 -0.0737 0.1882 0.0000
11 Li :fxxy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 -0.7896
12 Li :fyyy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 0.2632
13 Li :fyzz -0.0023 -0.0269 -0.0640 -0.1660 0.1805 -0.7387 0.0000
14 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 0.0209
15 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 -0.0070
16 Li :g500 -0.0027 0.0352 -0.0685 0.3032 0.1340 -0.4180 0.0000
17 F :py -0.9149 0.0565 -0.0974 -0.1712 -0.1373 -0.0393 0.0000
18 F :py 0.0068 0.0046 0.0028 0.0157 -0.0149 0.0895 -0.0000
19 F :py 0.0070 -0.0201 -0.0119 -0.0472 0.0692 -0.3686 0.0000
20 F :py -0.0458 0.0134 -0.0187 -0.0311 -0.0774 0.4409 -0.0000
23 F :dyz 0.0110 0.0036 0.0013 0.0295 -0.0151 0.0284 0.0000
27 F :fxxy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 -0.0012
28 F :fyyy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 0.0004
29 F :fyzz -0.0034 0.0023 0.0007 0.0034 -0.0062 0.0267 -0.0000
Orbital 8 9 10 11
1 Li :py 0.0299 0.3366 0.0103 0.0748
2 Li :py 0.8807 -0.0379 -1.6585 -0.7465
3 Li :py -0.4670 2.3124 0.0889 0.0677
4 Li :py 0.1179 -0.6261 -0.0145 -0.0083
5 Li :dyz -1.8128 -0.2409 -1.2724 2.6482
6 Li :dyz 8.3886 0.9426 3.1325 -10.8190
7 Li :dyz -1.1941 -0.0912 -0.8773 1.0429
8 Li :fxxy 0.0450 0.1739 0.0525 0.0741
9 Li :fyyy 0.0450 0.1739 0.0525 0.0741
10 Li :fyzz -0.2768 0.1919 -0.1789 -0.4036
11 Li :fxxy -0.1418 -0.4975 0.1327 0.0056
12 Li :fyyy -0.1418 -0.4975 0.1327 0.0056
13 Li :fyzz 0.9787 -0.4143 -0.6486 -0.1982
14 Li :g500 -0.6024 -0.0813 -0.4143 0.9395
15 Li :g500 -0.6024 -0.0813 -0.4143 0.9395
16 Li :g500 -0.6032 -0.0699 -0.5020 0.9111
17 F :py -0.3091 -0.0499 -0.2430 -0.3309
18 F :py -0.3049 0.0007 0.6983 0.5602
19 F :py 1.2905 0.0027 -3.1499 -2.5226
20 F :py -1.5628 -0.1928 3.9208 2.4807
22 F :dyz -0.0072 -0.0019 -0.0034 -0.0145
23 F :dyz -0.0518 0.0175 -0.1335 -0.1422
24 F :fxxy -0.0037 -0.0003 0.0129 0.0104
25 F :fyyy -0.0037 -0.0003 0.0129 0.0104
26 F :fyzz -0.0046 0.0001 0.0127 0.0075
27 F :fxxy -0.1284 -0.0012 0.3189 0.2494
28 F :fyyy -0.1284 -0.0012 0.3189 0.2494
29 F :fyzz -0.1254 -0.0001 0.3196 0.2676
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8124 1.6950 0.8085 -3.0884 0.1016 -0.0000 0.2070
2 Li :dxy -3.6473 -7.8266 -3.8009 11.5220 -0.4278 0.0000 -0.7519
3 Li :dxy 1.8139 1.6588 0.7395 -1.4417 0.0511 -0.0000 0.0806
4 Li :fxyz 0.0287 -0.1611 0.3695 0.1308 0.0692 -0.0000 1.5615
5 Li :fxyz -0.0867 0.5930 -1.1367 -0.0682 -0.0946 0.0000 -1.0286
6 Li :g500 0.2775 0.5913 0.2799 -1.0739 0.1518 -0.2887 0.0687
7 Li :g500 0.2775 0.5913 0.2799 -1.0739 0.1518 0.2887 0.0687
8 Li :g500 0.2775 0.5799 0.3122 -1.0972 -0.6315 -0.0000 0.0864
10 F :dxy 0.0004 0.0001 -0.0072 -0.0018 0.0035 0.0000 0.0104
11 F :dxy 0.0031 -0.0054 -0.0224 -0.0050 0.0690 -0.0000 0.0750
13 F :fxyz 0.0006 -0.0040 0.0118 0.0023 -0.0374 -0.0000 0.0204
Orbital 8 9 10
1 Li :dxy 0.8197 -0.2153 0.1837
2 Li :dxy -9.8947 0.2565 -0.0781
3 Li :dxy 0.9545 -0.0090 0.0142
4 Li :fxyz 0.0263 -0.6664 0.3305
5 Li :fxyz 0.0008 0.0992 -0.1978
6 Li :g500 1.0914 0.0197 -0.0118
7 Li :g500 1.0914 0.0197 -0.0118
8 Li :g500 1.1134 -0.4531 0.0751
9 F :dxy 0.0004 -0.0008 -0.0361
10 F :dxy -0.0057 0.1417 -0.0295
11 F :dxy -0.0573 1.3886 -0.0269
12 F :fxyz -0.0001 0.0004 -0.0921
13 F :fxyz 0.0063 0.0086 1.0516
14 F :g500 0.0012 -0.0299 -0.0243
15 F :g500 0.0012 -0.0299 -0.0243
16 F :g500 0.0013 -0.0290 -0.0260
Total CPU time used in SIRIUS : 2.42 seconds
Total wall time used in SIRIUS : 0.89 seconds
Date and time (Linux) : Wed Jan 22 22:02:32 2020
Host name : nazare074.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 -26.1171
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4120
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 : -107.2895356944187029
Iter. 1: Coupled cluster CC2 energy : -107.2893959460150342
Iter. 2: Coupled cluster CC2 energy : -107.2923917826214506
Iter. 3: Coupled cluster CC2 energy : -107.2934006531933306
Iter. 4: Coupled cluster CC2 energy : -107.2932731418324437
Iter. 5: Coupled cluster CC2 energy : -107.2932600463836366
Iter. 6: Coupled cluster CC2 energy : -107.2932848877081113
Iter. 7: Coupled cluster CC2 energy : -107.2932880682996739
Iter. 8: Coupled cluster CC2 energy : -107.2932863295138759
Iter. 9: Coupled cluster CC2 energy : -107.2932862932265436
Iter. 10: Coupled cluster CC2 energy : -107.2932861821287389
Iter. 11: Coupled cluster CC2 energy : -107.2932861500637358
Iter. 12: Coupled cluster CC2 energy : -107.2932861691799502
Iter. 13: Coupled cluster CC2 energy : -107.2932861728887701
CC2 energy converged to within 0.10D-07 is -107.293286172889
Final 2-norm of the CC vector function: 5.89504427D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9848941273
Total MP2 energy: -107.2895356944
Total CC2 energy: -107.2932861729
+--------------------------------------------+
! 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.113
Start vector guessed from diagonal
... selected element no.144
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2353715869 6.4047866840
2 0.2953252880 8.0362098780
3 0.3013833884 8.2010591759
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.057914585960262
@@ 1 2 -106.997960884912189
@@ 1 3 -106.991902784501335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1842 %
Double Excitation Contribution : 7.8158 %
||T1||/||T2|| : 3.4343
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 | | 0.813180 |
| 1 1 | 2 2 | 58 | | -0.227552 |
| 1 1 | 3 2 | 59 | | 0.391292 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.064683 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.063979 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.064683 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.063979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.192025
Printed all double excitations greater than 0.055913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5188 %
Double Excitation Contribution : 7.4812 %
||T1||/||T2|| : 3.5167
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 | | -0.572635 |
| 2 2 | 2 1 | 114 | | 0.324953 |
| 3 3 | 1 1 | 144 | | 0.572635 |
| 3 3 | 2 1 | 145 | | -0.324953 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.055532 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.057887 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.055532 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.057887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.192373
Printed all double excitations greater than 0.054704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4967 %
Double Excitation Contribution : 8.5033 %
||T1||/||T2|| : 3.2803
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 | | 0.600562 |
| 2 2 | 2 1 | 114 | | -0.287535 |
| 3 3 | 1 1 | 144 | | 0.600562 |
| 3 3 | 2 1 | 145 | | -0.287535 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.059646 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.059646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.191308
Printed all double excitations greater than 0.058321
--------------------------
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.113
Start vector guessed from diagonal
... selected element no.144
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2345331252 6.3819709807
2 0.2902537249 7.8982056255
3 0.2938882136 7.9971050944
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.058753047653767
@@ 1 2 -107.003032448029217
@@ 1 3 -106.999397959313356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8572 %
Double Excitation Contribution (+/-): 1.1466 % / 1.9962 %
||T1||/||T2|| : 5.5515
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 | | 0.827891 |
| 1 1 | 2 2 | 58 | | -0.237456 |
| 1 1 | 3 2 | 59 | | 0.401034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.007231 |
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.008161 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009200 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.009336 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009293 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008738 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.012079 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009554 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.013234 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.008434 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.009032 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012013 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.020107 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.014572 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007581 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.025319 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.015696 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.013198 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008170 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020818 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.025094 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.011044 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.012843 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008752 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.011185 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.007160 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010189 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011711 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015738 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017951 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023037 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026306 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.029973 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.032874 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022607 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.025205 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029631 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.032542 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.013408 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.014295 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.016914 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017857 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.008390 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008625 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.011480 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012965 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.008275 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007949 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.007870 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008898 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.007587 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.008860 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.008016 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.009003 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.008035 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.010480 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.012463 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013100 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.014471 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.011129 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.012775 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.013620 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.014978 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008102 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008505 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015738 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017951 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023037 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026306 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.029973 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.032874 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022607 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.025205 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029631 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.032542 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.013408 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.014295 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.016914 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017857 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.008390 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008625 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.011480 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012965 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.008275 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007949 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.007870 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008898 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.007587 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.008860 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.008016 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.009003 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.008035 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.010480 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.012463 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013100 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.014471 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.011129 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.012775 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.013620 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.014978 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008102 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.007091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4760 %
Double Excitation Contribution (+/-): 1.0053 % / 1.5187 %
||T1||/||T2|| : 6.2145
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 | | 0.562777 |
| 2 2 | 2 1 | 114 | | -0.348922 |
| 3 3 | 1 1 | 144 | | 0.562777 |
| 3 3 | 2 1 | 145 | | -0.348922 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.006713 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007211 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006559 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.007222 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.007823 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007180 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007269 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.011160 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011863 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007908 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008257 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.014175 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.015004 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.007586 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.008006 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.007974 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008627 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006587 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.006777 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010825 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011448 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006622 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006951 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.013298 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013979 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007612 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007990 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.006824 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007263 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.006713 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007211 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006559 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.007222 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.007823 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007180 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007269 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.011160 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.011863 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007908 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.008257 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.014175 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.015004 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.007586 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.008006 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007974 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008627 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006587 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.006777 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010825 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011448 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006622 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006951 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.013298 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013979 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007612 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007990 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | -0.006824 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.007263 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012030 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.023356 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016374 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024370 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.012303 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013744 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006750 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008443 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007060 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010388 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008284 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013964 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006378 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008355 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.022234 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021643 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.010433 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022603 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.020282 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015689 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014133 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019518 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021234 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009661 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.010668 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.010623 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011944 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.006879 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007652 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021643 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.010433 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017990 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.013657 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008995 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.011272 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007128 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010905 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012070 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007231 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022603 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.020282 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.013657 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008995 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008182 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015689 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014133 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.011272 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007128 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.019518 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021234 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010905 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012070 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009661 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.010668 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.010623 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011944 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007231 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.006879 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007652 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.012030 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.023356 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016374 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024370 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.012303 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013744 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006750 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008443 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007060 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.010388 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008284 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013964 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.006378 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.006355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3246 %
Double Excitation Contribution (+/-): 0.7896 % / 1.8858 %
||T1||/||T2|| : 6.0314
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 | | 0.578831 |
| 2 2 | 2 1 | 114 | | -0.338679 |
| 3 3 | 1 1 | 144 | | -0.578831 |
| 3 3 | 2 1 | 145 | | 0.338679 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.006916 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007477 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006799 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.007457 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.008077 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007240 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007708 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.011420 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012513 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008066 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008599 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.014549 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.015611 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.007280 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.007928 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.008258 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008949 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006746 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007021 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011147 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011852 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006842 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.013719 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.014450 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007406 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007808 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.007056 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007484 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.006916 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007477 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006799 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | -0.007457 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.008077 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007240 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007708 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011420 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.012513 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008066 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.008599 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014549 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.015611 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007280 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007928 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.008258 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.008949 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006746 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.007021 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011147 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011852 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006842 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.013719 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.014450 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007406 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007808 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | 0.007056 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.007484 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012878 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024586 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017153 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.025284 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.012722 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.014193 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006960 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008696 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007276 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010523 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008328 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013799 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008183 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.025074 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.010415 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024113 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.019946 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.025198 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013784 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.017520 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.020665 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021724 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010213 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.010811 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.011485 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011872 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.007559 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007480 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010415 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024113 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.019473 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008524 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.014420 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.006788 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.012079 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011276 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011467 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006655 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019946 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.025198 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008524 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.014420 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.008289 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.013784 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.017520 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.006788 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.012079 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.020665 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021724 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011276 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011467 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.010213 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.010811 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.011485 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011872 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006655 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.007559 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007480 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.012878 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024586 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.017153 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.025284 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.012722 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.014193 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006960 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008696 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007276 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010523 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008328 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013799 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.006543
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2303930114 6.2693127530
2 0.3014479879 8.2028170189
3 0.3096505936 8.4260212726
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.062893161470683
@@ 2 2 -106.991838184958269
@@ 2 3 -106.983635579315845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1635 %
Double Excitation Contribution : 7.8365 %
||T1||/||T2|| : 3.4294
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 | | 0.812511 |
| 1 2 | 2 1 | 64 | | -0.233152 |
| 1 2 | 3 1 | 65 | | 0.386651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061361 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.073523 |
| 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.057724 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.069589 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.063421 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.060999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2324 %
Double Excitation Contribution : 7.7676 %
||T1||/||T2|| : 3.4459
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 | | -0.810425 |
| 2 1 | 2 2 | 33 | | 0.457371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.068074 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.065085 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.066717 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.064507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3108 %
Double Excitation Contribution : 7.6892 %
||T1||/||T2|| : 3.4649
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 | | 0.817921 |
| 1 2 | 3 1 | 65 | | 0.232764 |
| 1 2 | 4 1 | 66 | | -0.310190 |
| 1 2 | 7 1 | 69 | | 0.234326 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.078953 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.071666 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.066792 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.062301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055459
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2298130675 6.2535316754
2 0.3004514562 8.1757000112
3 0.3077052365 8.3730854133
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.063473105417600
@@ 2 2 -106.992834716685294
@@ 2 3 -106.985580936407516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1662 %
Double Excitation Contribution (+/-): 0.8956 % / 1.9381 %
||T1||/||T2|| : 5.8557
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 | | 0.827705 |
| 1 2 | 2 1 | 64 | | -0.248993 |
| 1 2 | 3 1 | 65 | | 0.394299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.036515 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.035245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.033667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9753 %
Double Excitation Contribution (+/-): 1.0607 % / 1.9640 %
||T1||/||T2|| : 5.6622
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 | | -0.822428 |
| 2 1 | 2 2 | 33 | | 0.475890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | -0.007375 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009374 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007065 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008657 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.008229 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.012193 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009056 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009285 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.009253 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.013155 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017080 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.015188 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025238 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.029225 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.033979 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.020103 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023464 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.030463 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032890 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.014524 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015132 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.016997 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.017603 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008363 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008404 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.011528 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.012690 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.008607 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.008092 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.007813 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.008671 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.016566 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018075 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023435 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025469 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.031129 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.033779 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.021636 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023364 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029848 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032679 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.014396 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015155 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.016589 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.017575 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008148 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008407 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011155 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.012648 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008468 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.008100 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.007617 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.008674 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010025 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.007849 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.013315 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008291 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007417 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011397 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013601 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007111 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.007732 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.013601 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.012630 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016957 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.009840 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014087 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016607 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017509 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007043 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009788 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009769 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008369 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.009207 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.013149 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.021051 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.014065 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007127 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.026252 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.015909 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.012063 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.009224 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.020138 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.025187 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.010063 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007215 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007163 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.008329 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.009260 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.012609 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.013916 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.015507 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.016964 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.012671 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.013727 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.015832 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.017319 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.007148 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009171 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009687 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007127 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.012462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.006957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1631 %
Double Excitation Contribution (+/-): 0.9003 % / 1.9366 %
||T1||/||T2|| : 5.8523
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 | | 0.213259 |
| 1 2 | 2 1 | 64 | | 0.821268 |
| 1 2 | 3 1 | 65 | | 0.226906 |
| 1 2 | 4 1 | 66 | | -0.332116 |
| 1 2 | 7 1 | 69 | | 0.261128 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.036850 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.035138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033686
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2303930114 6.2693127530
2 0.3014479879 8.2028170189
3 0.3096505936 8.4260212726
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.062893161470697
@@ 3 2 -106.991838184958269
@@ 3 3 -106.983635579315845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1635 %
Double Excitation Contribution : 7.8365 %
||T1||/||T2|| : 3.4294
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 | | 0.812511 |
| 1 3 | 2 1 | 80 | | -0.233152 |
| 1 3 | 3 1 | 81 | | 0.386651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.063421 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.060999 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061361 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.073523 |
| 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.057724 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.069589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2324 %
Double Excitation Contribution : 7.7676 %
||T1||/||T2|| : 3.4459
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 | | -0.810425 |
| 3 1 | 2 2 | 33 | | 0.457371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.066717 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.064507 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.068074 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.065085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3108 %
Double Excitation Contribution : 7.6892 %
||T1||/||T2|| : 3.4649
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 | | 0.817921 |
| 1 3 | 3 1 | 81 | | 0.232764 |
| 1 3 | 4 1 | 82 | | -0.310190 |
| 1 3 | 7 1 | 85 | | 0.234326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.066792 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.062301 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.078953 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.071666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055459
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2298130675 6.2535316754
2 0.3004514562 8.1757000112
3 0.3077052365 8.3730854133
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.063473105417614
@@ 3 2 -106.992834716685309
@@ 3 3 -106.985580936407544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1662 %
Double Excitation Contribution (+/-): 0.8956 % / 1.9381 %
||T1||/||T2|| : 5.8557
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 | | 0.827705 |
| 1 3 | 2 1 | 80 | | -0.248993 |
| 1 3 | 3 1 | 81 | | 0.394299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.036515 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.035245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.033667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9753 %
Double Excitation Contribution (+/-): 1.0607 % / 1.9640 %
||T1||/||T2|| : 5.6622
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 | | -0.822428 |
| 3 1 | 2 2 | 33 | | 0.475890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | -0.007375 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009374 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007065 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008657 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.008229 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.012193 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009056 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009285 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.009253 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.013155 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018075 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025469 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.033779 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023364 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032679 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015155 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.017575 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008407 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.012648 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.008100 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.008674 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017080 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.015188 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025238 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.029225 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.033979 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.020103 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023464 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.030463 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032890 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.014524 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015132 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.016997 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.017603 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008363 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008404 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011528 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.012690 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008607 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.008092 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.007813 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.008671 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010025 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.007849 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.013315 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008291 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007417 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011397 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013601 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007111 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009260 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.013916 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016964 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013727 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017319 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007148 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009687 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008369 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007127 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.009207 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.013149 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.021051 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.014065 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007127 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.026252 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.015909 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.012063 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.009224 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.020138 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.025187 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.010063 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.012462 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007215 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.007732 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.013601 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.012630 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.016957 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.009840 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.014087 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016607 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.017509 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.007043 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009788 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009769 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007163 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.029848 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.014396 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.016589 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008148 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.011155 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.008468 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.007617 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.008329 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.012609 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.015507 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.012671 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.015832 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009171 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.016566 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023435 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.031129 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.021636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.006957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1631 %
Double Excitation Contribution (+/-): 0.9003 % / 1.9366 %
||T1||/||T2|| : 5.8523
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 | | 0.213259 |
| 1 3 | 2 1 | 80 | | 0.821268 |
| 1 3 | 3 1 | 81 | | 0.226906 |
| 1 3 | 4 1 | 82 | | -0.332116 |
| 1 3 | 7 1 | 85 | | 0.261128 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.036850 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.035138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033686
*******************************************************************************
--------------------------
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 0.2953254775 8.0362150340
2 0.2965372658 8.0691894728
3 0.3616794679 9.8417989613
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.997960695433093
@@ 4 2 -106.996748907068863
@@ 4 3 -106.931606705010608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2337 %
Double Excitation Contribution : 7.7663 %
||T1||/||T2|| : 3.4462
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 | | 0.571743 |
| 2 3 | 2 1 | 65 | | -0.324445 |
| 3 2 | 1 1 | 33 | | 0.571764 |
| 3 2 | 2 1 | 34 | | -0.324457 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012109 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011631 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.028612 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.014814 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017158 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023181 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.026777 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021679 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014802 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013458 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.015987 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030414 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.041168 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.053296 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.037146 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049393 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.024923 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027494 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013431 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016621 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.014163 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025737 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011723 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.014892 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015797 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021476 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.023740 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.019989 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.011340 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015279 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024816 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017036 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.030938 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017734 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.013895 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012716 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023468 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027359 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036765 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.047224 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032701 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043691 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.021589 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.023994 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011663 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015230 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012522 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.011191 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.015256 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013170 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015021 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.022841 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013096 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.011339 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015279 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024815 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017036 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.030938 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.030413 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.041166 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.053293 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.037145 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049392 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.024922 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027493 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013430 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016620 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.014162 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011191 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.015256 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013169 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015021 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023180 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.026776 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021678 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025736 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011723 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014891 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017734 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.013895 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012716 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023467 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.028611 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.014813 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015797 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012109 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011631 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014801 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013457 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.015986 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027358 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036763 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.047222 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032700 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043690 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021588 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023993 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011662 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.015229 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012521 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021475 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.023739 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019988 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022840 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013096 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192077
Printed all double excitations greater than 0.011147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4688 %
Double Excitation Contribution : 7.5312 %
||T1||/||T2|| : 3.5040
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 | | 0.575010 |
| 2 3 | 2 1 | 65 | | -0.321732 |
| 3 2 | 1 1 | 33 | | -0.574875 |
| 3 2 | 2 1 | 34 | | 0.321655 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012182 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011699 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.028784 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.014897 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011964 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.020395 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025593 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020843 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014890 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013536 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.016079 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.027059 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.039620 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.052992 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.036916 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049588 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.025074 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027627 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.013500 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016707 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.014242 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025345 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.011596 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014714 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015052 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.020395 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.023290 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.019381 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.011410 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015380 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.024989 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.017141 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031138 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.017844 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.013975 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012803 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023608 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.027060 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.036532 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.047310 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.032795 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.044106 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.021799 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024230 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011794 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.015409 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012627 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011087 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015117 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013061 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.014884 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022855 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013081 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.011412 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015383 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024994 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017145 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.031145 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027068 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.039629 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.053003 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.036924 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049601 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.025081 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027634 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013503 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016711 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.014244 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011089 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.015119 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013064 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.014889 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020402 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.025599 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020847 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025350 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011599 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014718 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017849 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.013979 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012806 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023614 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.028791 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.014900 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015057 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012185 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011702 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014893 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013539 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.016082 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027068 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036541 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.047319 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032802 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.044117 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021804 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024236 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011797 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.015412 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012629 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020401 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.023295 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019384 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022858 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013084 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.192321
Printed all double excitations greater than 0.010977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9422 %
Double Excitation Contribution : 8.0578 %
||T1||/||T2|| : 3.3779
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 | | 0.342788 |
| 2 3 | 2 1 | 65 | | 0.554410 |
| 3 2 | 1 1 | 33 | | 0.342657 |
| 3 2 | 2 1 | 34 | | 0.554187 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018429 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.011627 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.014146 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.013073 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.015392 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.025416 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.041435 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.050025 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.037346 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.011774 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.012527 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.012584 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012490 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020306 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023724 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035734 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.021708 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.032025 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.017233 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.017342 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047249 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.023310 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026701 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013005 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.016093 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013480 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.022486 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.037409 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.044082 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.033518 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012245 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.017830 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.020910 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011660 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.014448 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018059 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020279 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031615 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.018296 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028260 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015260 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.015106 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.014514 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023049 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.016744 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.029328 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016900 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.014078 |
| 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.011494 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.023114 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.027482 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.014504 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041762 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.020043 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.023451 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.014745 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.011907 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013059 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.017839 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.020914 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020306 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023737 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035753 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.021717 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.032031 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.017241 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.017351 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.014521 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023061 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.016752 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.029341 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016907 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.014084 |
| 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.011499 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.023124 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.027494 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.041450 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.050049 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.037364 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047269 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.023320 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026713 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013011 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.016100 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013485 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011663 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.014454 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018440 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.011632 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.014152 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.013078 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.014509 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.022490 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012493 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012248 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018059 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020290 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031632 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.018304 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028265 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015266 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015114 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.015397 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.037423 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.044102 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.033534 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041781 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.020052 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.023461 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.014751 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.011911 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.025423 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013060 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.011776 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.012530 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.012587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191773
Printed all double excitations greater than 0.011355
*******************************************************************************
--------------------------
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 0.2938862866 7.9970526589
2 0.2962738779 8.0620223228
3 0.3610199410 9.8238523215
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.999399886281765
@@ 4 2 -106.997012294994562
@@ 4 3 -106.932266231906610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3246 %
Double Excitation Contribution (+/-): 0.7896 % / 1.8858 %
||T1||/||T2|| : 6.0314
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 | | 0.578782 |
| 2 3 | 2 1 | 65 | | -0.338719 |
| 3 2 | 1 1 | 33 | | 0.578832 |
| 3 2 | 2 1 | 34 | | -0.338749 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.013718 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.014448 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.007055 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007483 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010186 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.013268 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010648 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.006915 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007476 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006798 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.007457 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.008076 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013307 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019604 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026424 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018459 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024947 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012611 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013917 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006812 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008439 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007168 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013392 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007769 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009292 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008529 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.011682 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006791 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009765 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007240 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007708 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011420 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012513 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008067 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008600 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.014551 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.015613 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008259 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.008950 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006747 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.007022 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011147 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011852 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011764 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010410 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017382 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019946 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023358 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013785 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016216 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020667 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022067 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010213 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010922 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011484 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.012147 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007559 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007735 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.007282 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.007930 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006844 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007409 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007811 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011279 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011882 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006657 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006832 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007239 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007707 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.011419 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012512 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008067 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008599 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014550 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015612 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013305 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019602 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026422 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018458 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024945 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012610 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013916 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006811 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008438 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007167 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007281 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007930 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006843 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007408 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007810 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010185 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013267 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010647 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013391 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007768 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008259 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008949 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.006746 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007021 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011146 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011851 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.013717 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.014447 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | -0.007054 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.007483 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010410 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019944 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008529 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013785 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006791 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010212 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011483 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006656 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.006914 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007476 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006797 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.007456 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.008075 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011763 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017380 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023356 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016215 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022065 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010921 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012145 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007734 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009291 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011681 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009764 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011881 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006831 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020666 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011278 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.006543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1929 %
Double Excitation Contribution (+/-): 0.8210 % / 1.9861 %
||T1||/||T2|| : 5.8842
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 | | 0.588797 |
| 2 3 | 2 1 | 65 | | -0.330434 |
| 3 2 | 1 1 | 33 | | -0.588669 |
| 3 2 | 2 1 | 34 | | 0.330357 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.013990 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.014734 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | 0.007188 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.007626 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008415 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011333 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013503 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010803 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007048 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007622 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006929 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | -0.007597 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.008231 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.015423 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.020968 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.027344 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019077 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025514 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.012876 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014206 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006948 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008605 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007309 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013207 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007630 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009604 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008682 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011590 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006997 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009841 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007400 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007871 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011665 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012789 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.008239 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008773 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014860 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015937 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.008424 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.009134 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.006877 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007154 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011366 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012085 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.012274 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010975 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.018007 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020806 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.023991 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014341 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.016604 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.021396 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022444 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.010445 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.011116 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011785 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012339 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007772 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007836 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007138 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007761 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006705 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007253 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007642 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011423 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011538 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007401 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007873 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.011668 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012792 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008241 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008776 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014864 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015941 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015425 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.020972 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.027350 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019082 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025520 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012878 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014209 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006949 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008607 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007311 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007140 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007762 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006706 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007255 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007644 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011335 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013506 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010806 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013209 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007631 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008426 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009136 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.006879 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007155 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011368 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012087 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.013993 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.014737 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | -0.007190 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.007628 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010977 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.020811 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008685 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014344 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006999 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010448 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011787 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.007049 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007624 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006931 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.007599 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.008233 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012275 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.018010 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023997 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016608 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022449 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011119 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012342 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007837 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009606 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011593 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009843 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011540 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008416 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.021400 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011425 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.006702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9902 %
Double Excitation Contribution (+/-): 0.9429 % / 2.0669 %
||T1||/||T2|| : 5.6767
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 | | 0.364017 |
| 2 3 | 2 1 | 65 | | 0.559858 |
| 3 2 | 1 1 | 33 | | 0.363759 |
| 3 2 | 2 1 | 34 | | 0.559419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009285 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009785 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007126 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (+) 23722 | 0.007162 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.007752 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014417 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017994 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.025087 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.017770 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009508 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014610 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018996 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012184 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017020 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009114 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.009209 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023777 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.011759 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013428 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.008172 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012935 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015960 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.020017 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.022088 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010450 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015837 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008656 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009439 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.010391 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.011088 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007222 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007690 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008321 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022121 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012794 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.015788 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016811 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012034 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010386 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013895 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015021 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007477 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008066 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007280 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008025 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007300 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010640 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011605 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007726 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008413 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.013673 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.014768 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007804 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008501 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007080 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010880 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.011634 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.013104 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.013841 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.007303 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.019618 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.021012 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009326 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010106 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.011080 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.011787 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | -0.007414 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.007491 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008663 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009447 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010397 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.011094 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009514 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014620 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019012 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012193 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017029 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009121 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009217 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007306 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010648 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011615 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007733 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008420 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.013684 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.014780 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007811 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008508 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007086 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010889 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.011644 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.013115 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.013852 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.018009 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.025106 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.017785 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023797 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011769 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013439 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.008179 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007227 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007695 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009293 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009793 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007132 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.007309 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022138 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012945 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015800 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.020035 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012043 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010459 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007483 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009334 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007285 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.011089 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008325 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012803 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016825 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010393 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015029 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008072 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008031 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (+) 29116 | 0.007168 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.007759 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015971 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.022105 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015850 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.021029 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010115 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.011797 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.007497 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014426 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013902 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.019635 |
| 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | 0.007420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.006940
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 : -107.2932861728887701
Iter. 1: Coupled cluster CCSD energy : -107.2803539736601977
Iter. 2: Coupled cluster CCSD energy : -107.2836482513728242
Iter. 3: Coupled cluster CCSD energy : -107.2853099973874151
Iter. 4: Coupled cluster CCSD energy : -107.2851621298478761
Iter. 5: Coupled cluster CCSD energy : -107.2851186435241715
Iter. 6: Coupled cluster CCSD energy : -107.2851093070890585
Iter. 7: Coupled cluster CCSD energy : -107.2851022003750359
Iter. 8: Coupled cluster CCSD energy : -107.2850986539226597
Iter. 9: Coupled cluster CCSD energy : -107.2850988829767971
Iter. 10: Coupled cluster CCSD energy : -107.2850988860953976
CCSD energy converged to within 0.10D-07 is -107.285098886095
Final 2-norm of the CC vector function: 7.18093768D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9848941273
Total RSTAR energy: -107.2932861729
Total CCSD energy: -107.2850988861
+--------------------------------------------+
! 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 0.2756864031 7.5018086371
2 0.3256583044 8.8616132423
3 0.3413848746 9.2895549870
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.009412482962887
@@ 1 2 -106.959440581692249
@@ 1 3 -106.943714011468003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4149 %
Double Excitation Contribution : 4.5851 %
||T1||/||T2|| : 4.5617
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 | | 0.800548 |
| 1 1 | 2 2 | 58 | | -0.259365 |
| 1 1 | 3 2 | 59 | | 0.408602 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.046600 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.046600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2962 %
Double Excitation Contribution : 4.7038 %
||T1||/||T2|| : 4.5011
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 | | -0.540435 |
| 2 2 | 2 1 | 114 | | 0.366525 |
| 3 3 | 1 1 | 144 | | 0.540435 |
| 3 3 | 2 1 | 145 | | -0.366525 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.009416 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009193 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.011848 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.010780 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.012850 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.008733 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.013630 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.010026 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.019952 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.012823 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.011419 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.009194 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.008860 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.016487 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.011603 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.021061 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.013897 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.011244 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.009416 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009193 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011848 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.010780 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.012850 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.008733 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.013630 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.010026 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.019952 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.012823 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.011419 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.009194 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.008860 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.016487 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.011603 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.021061 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013897 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.011244 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.015239 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.033954 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.038407 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.029162 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.040613 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.020550 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.024866 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.012597 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016021 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013314 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.009605 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.016578 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.029636 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.024768 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.028434 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.012338 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.017323 |
| 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.008712 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011167 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.010639 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.015033 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.014777 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011016 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.010518 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.023228 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.017181 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029861 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.015766 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.018432 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.009324 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012309 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.010076 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.010518 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.012216 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.009771 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.019314 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | 0.009124 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.012416 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.023228 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.012216 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.017181 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.009771 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029861 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.019314 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.015766 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.009124 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.018432 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.012416 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009324 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012309 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010076 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.015239 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033954 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.038407 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.029162 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.040613 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.020550 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.024866 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.012597 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016021 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.013314 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.009605 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.016578 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.029636 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.024768 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028434 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.012338 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.017323 |
| 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.008712 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011167 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.010639 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.015033 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.014777 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011016 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.010479 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010543 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010543 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | -0.010479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.008675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1626 %
Double Excitation Contribution : 4.8374 %
||T1||/||T2|| : 4.4353
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 | | 0.598867 |
| 2 2 | 2 1 | 114 | | -0.304358 |
| 3 3 | 1 1 | 144 | | 0.598867 |
| 3 3 | 2 1 | 145 | | -0.304358 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010212 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.010102 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012939 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.011805 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.014145 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.013729 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.010675 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.021371 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.009402 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.012342 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.009750 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009909 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.017814 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.008949 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.023053 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.010970 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | -0.012390 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.010212 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.010102 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.012939 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.011805 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.014145 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.013729 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.010675 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.021371 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.009402 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.012342 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.009750 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.009909 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.017814 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.008949 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023053 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.010970 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.012390 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.016765 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.034351 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.039555 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.029703 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.043319 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.022689 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.026981 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013763 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017511 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014877 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.010722 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.013587 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.021967 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.018350 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021497 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.009864 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.013579 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.008936 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.027184 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.027496 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.031291 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.023159 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.033411 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017503 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.020264 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.010193 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013376 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011218 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.027496 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021565 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.016739 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.014255 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.016063 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.009970 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.031291 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.016739 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.023159 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.014255 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.033411 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.016063 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.017503 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.020264 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.009970 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.010193 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013376 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011218 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.016765 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.034351 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.039555 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.029703 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.043319 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.022689 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.026981 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013763 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017511 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014877 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.010722 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.013587 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.021967 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.018350 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021497 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.009864 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.013579 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.008936 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | 0.011571 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011571 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011571 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | -0.011571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.008798
--------------------------
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 0.2736477942 7.4463352653
2 0.3163240569 8.6076154465
3 0.3222856905 8.7698397489
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.011451091927881
@@ 1 2 -106.968774829220024
@@ 1 3 -106.962813195621493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3694 %
Double Excitation Contribution (+/-): 0.4839 % / 1.1466 %
||T1||/||T2|| : 7.7672
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 | | 0.801165 |
| 1 1 | 2 2 | 58 | | -0.268207 |
| 1 1 | 3 2 | 59 | | 0.414075 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.005403 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006289 |
| 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.005983 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.006461 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.007047 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.006971 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009643 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.007755 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011018 |
| 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.005663 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007127 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.007446 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.012440 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009181 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.018253 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.011338 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.009489 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.006727 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.016408 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021351 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.009023 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011706 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.006461 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.006228 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.005304 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.007132 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.006297 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.009067 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.005710 |
| 1 1 1 1 | 14 3 2 2 | 70 59 | (-) 2474 | 0.005453 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.008725 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.010968 |
| 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.005226 |
| 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.006301 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.005707 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007601 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009084 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011871 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014255 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.016522 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019576 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013092 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.015613 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.019177 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.023376 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008928 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.010618 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011795 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014144 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.005983 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007034 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008317 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010863 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005808 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006251 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005666 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007613 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.005112 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.006612 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.006170 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.007892 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.006166 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.007553 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.008194 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.009847 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.007163 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.008627 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.009765 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.012006 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.006193 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.007427 |
| 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.005772 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005601 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.005707 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007601 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009084 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011871 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014255 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.016522 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019576 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013092 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.015613 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.019177 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.023376 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008928 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.010618 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011795 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014144 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.005983 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007034 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008317 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010863 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005808 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006251 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005666 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007613 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.005112 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.006612 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.006170 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.007892 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.006166 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.007553 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.008194 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.009847 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.007163 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.008627 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.009765 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.012006 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.006193 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.007427 |
| 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.005772 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.005108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6262 %
Double Excitation Contribution (+/-): 0.4901 % / 0.8837 %
||T1||/||T2|| : 8.4729
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 | | 0.511883 |
| 2 2 | 2 1 | 114 | | -0.384621 |
| 2 2 | 3 1 | 115 | | -0.210782 |
| 3 3 | 1 1 | 144 | | 0.511883 |
| 3 3 | 2 1 | 145 | | -0.384621 |
| 3 3 | 3 1 | 146 | | -0.210782 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.005513 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005010 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006037 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.005702 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.006190 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.004724 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.008223 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.009357 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.005847 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.006637 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.005330 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.006742 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.007772 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005361 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006029 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008564 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009939 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006325 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007267 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005336 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.005513 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005010 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006037 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.005702 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.006190 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.004724 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.008223 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.009357 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.005847 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.006637 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.005330 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.006742 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.007772 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005361 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006029 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008564 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.009939 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006325 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007267 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.005336 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005684 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.013039 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009903 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017764 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009575 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011387 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005866 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007533 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006280 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007360 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006006 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012557 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006347 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008404 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005822 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005599 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.010248 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011605 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.012887 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.010436 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.009584 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.007789 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012752 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013814 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006313 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007367 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007363 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008616 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.004842 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005787 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004739 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011605 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012089 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010805 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.005853 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009137 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.004760 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009867 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009700 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.004711 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005707 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006348 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.012887 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.010436 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.010805 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.005853 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008532 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005784 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.005893 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.009584 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.007789 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009137 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.004760 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005784 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.006115 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012752 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013814 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009867 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009700 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.005893 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.006313 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.007367 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.004711 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007363 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008616 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005707 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006348 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.004842 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005787 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004739 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005684 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.013039 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009903 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.017764 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.009575 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011387 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005866 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007533 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006280 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.007360 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006006 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012557 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.006347 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008404 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005822 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005599 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | 0.004987 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.004987 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.004987 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | -0.004987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.004688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5331 %
Double Excitation Contribution (+/-): 0.3346 % / 1.1324 %
||T1||/||T2|| : 8.1956
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 | | 0.534787 |
| 2 2 | 2 1 | 114 | | -0.378947 |
| 3 3 | 1 1 | 144 | | -0.534787 |
| 3 3 | 2 1 | 145 | | 0.378947 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.005863 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005334 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006362 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.005758 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.006761 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.004992 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.008377 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.009906 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.005472 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.006702 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.005663 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.006910 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008190 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005091 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006052 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008813 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010450 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006038 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007244 |
| 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005582 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.005863 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005334 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.006362 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.005758 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.006761 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.004992 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.008377 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.009906 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.005472 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.006702 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.005663 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006910 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.008190 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005091 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006052 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.008813 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010450 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006038 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007244 |
| 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.005582 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006253 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.014054 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010604 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018802 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010073 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011977 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006159 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007899 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006586 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007656 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006157 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012669 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006310 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008390 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005785 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005263 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.012274 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013732 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.009782 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.015357 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.007168 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.011538 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012442 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015727 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006464 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007882 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007495 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009347 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.005096 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006109 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004977 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013732 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.013789 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005270 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012220 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.010333 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008381 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011454 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005311 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006802 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.009782 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015357 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005270 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012220 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.009096 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.006292 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006264 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.007168 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.011538 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.010333 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.006292 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.006614 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012442 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015727 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008381 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011454 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006264 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.006464 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.007882 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007495 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009347 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005311 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006802 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.005096 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006109 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.004977 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006253 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014054 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.010604 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018802 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.010073 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011977 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006159 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007899 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006586 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007656 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.006157 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012669 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006310 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008390 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005785 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005263 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | 0.005216 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005154 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005154 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | 0.005216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.004845
*******************************************************************************
--------------------------
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 0.2639287132 7.1818656202
2 0.3390378847 9.2256901430
3 0.3432205793 9.3395070517
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.021170172847903
@@ 2 2 -106.946061001369159
@@ 2 3 -106.941878306808832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1965 %
Double Excitation Contribution : 4.8035 %
||T1||/||T2|| : 4.4517
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 | | 0.803673 |
| 1 2 | 2 1 | 64 | | -0.258891 |
| 1 2 | 3 1 | 65 | | 0.402095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.049775 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.058713 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.045638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.195137
Printed all double excitations greater than 0.043834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4475 %
Double Excitation Contribution : 4.5525 %
||T1||/||T2|| : 4.5789
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 | | -0.756413 |
| 2 1 | 2 2 | 33 | | 0.521230 |
| 2 1 | 3 2 | 34 | | 0.237024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.044718 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3389 %
Double Excitation Contribution : 4.6611 %
||T1||/||T2|| : 4.5226
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 | | 0.210526 |
| 1 2 | 2 1 | 64 | | 0.785900 |
| 1 2 | 3 1 | 65 | | 0.256889 |
| 1 2 | 4 1 | 66 | | -0.334291 |
| 1 2 | 7 1 | 69 | | 0.281988 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.050160 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.057476 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.044378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043179
*******************************************************************************
--------------------------
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 0.2612129501 7.1079659457
2 0.3367211711 9.1626491572
3 0.3398390250 9.2474902782
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.023885935999900
@@ 2 2 -106.948377715041232
@@ 2 3 -106.945259861116995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4259 %
Double Excitation Contribution (+/-): 0.3944 % / 1.1796 %
||T1||/||T2|| : 7.9075
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 | | 0.802257 |
| 1 2 | 2 1 | 64 | | -0.279597 |
| 1 2 | 3 1 | 65 | | 0.404969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.028862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4480 %
Double Excitation Contribution (+/-): 0.4346 % / 1.1174 %
||T1||/||T2|| : 7.9645
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 | | -0.754065 |
| 2 1 | 2 2 | 33 | | 0.537963 |
| 2 1 | 3 2 | 34 | | 0.252738 |
| 2 1 | 4 2 | 35 | | 0.210892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005259 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006797 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006469 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005199 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009232 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005831 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007043 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.005619 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010313 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.007687 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.006137 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.012552 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.013969 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.018563 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.010121 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.013748 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017981 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.022059 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.009057 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.010599 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.010919 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013056 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.005516 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.006426 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007744 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009957 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005699 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.006000 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.005220 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006935 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.007425 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.008528 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011298 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.013018 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.016047 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.018634 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.011853 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.013806 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018173 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021885 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.009130 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.010606 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010880 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.012990 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005456 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.006398 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007558 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009872 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005668 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.006003 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005115 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006924 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005237 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007838 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.006205 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012045 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.007318 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.006528 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010963 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014070 |
| 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.006162 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007755 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.008886 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.007728 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012654 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.006085 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.010616 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.012313 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015600 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.005301 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.006401 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.007830 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009428 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.005754 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006408 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005730 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005643 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | -0.005957 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006670 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007654 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.011940 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.008299 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.017616 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.010847 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.008133 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007012 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.015046 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.020079 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.007728 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.006338 |
| 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.005144 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007224 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005864 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007313 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005208 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006081 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.008274 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.009618 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.010928 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.012890 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.009163 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.010616 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012713 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015406 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.005409 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.006501 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.007807 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009307 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005589 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007190 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.005520 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (+) 5861 | 0.005063 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007155 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | -0.005170 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005256 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010603 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | -0.006029 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.006025 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005651 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.004983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.3856 % / 1.1537 %
||T1||/||T2|| : 7.9979
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 | | 0.260382 |
| 1 2 | 2 1 | 64 | | 0.767268 |
| 1 2 | 3 1 | 65 | | 0.254077 |
| 1 2 | 4 1 | 66 | | -0.356866 |
| 1 2 | 7 1 | 69 | | 0.310670 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.027319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024813
*******************************************************************************
--------------------------
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 0.2639287132 7.1818656202
2 0.3390378847 9.2256901430
3 0.3432205793 9.3395070517
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.021170172847931
@@ 3 2 -106.946061001369145
@@ 3 3 -106.941878306808846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1965 %
Double Excitation Contribution : 4.8035 %
||T1||/||T2|| : 4.4517
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 | | 0.803673 |
| 1 3 | 2 1 | 80 | | -0.258891 |
| 1 3 | 3 1 | 81 | | 0.402095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.045638 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.049775 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.058713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.195137
Printed all double excitations greater than 0.043834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4475 %
Double Excitation Contribution : 4.5525 %
||T1||/||T2|| : 4.5789
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 | | -0.756413 |
| 3 1 | 2 2 | 33 | | 0.521230 |
| 3 1 | 3 2 | 34 | | 0.237024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043809 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.044718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3389 %
Double Excitation Contribution : 4.6611 %
||T1||/||T2|| : 4.5226
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 | | 0.210526 |
| 1 3 | 2 1 | 80 | | 0.785900 |
| 1 3 | 3 1 | 81 | | 0.256889 |
| 1 3 | 4 1 | 82 | | -0.334291 |
| 1 3 | 7 1 | 85 | | 0.281988 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.044378 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.050160 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.057476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043179
*******************************************************************************
--------------------------
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 0.2612129501 7.1079659457
2 0.3367211711 9.1626491572
3 0.3398390250 9.2474902782
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.023885935999914
@@ 3 2 -106.948377715041218
@@ 3 3 -106.945259861117023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4259 %
Double Excitation Contribution (+/-): 0.3944 % / 1.1796 %
||T1||/||T2|| : 7.9075
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 | | 0.802257 |
| 1 3 | 2 1 | 80 | | -0.279597 |
| 1 3 | 3 1 | 81 | | 0.404969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.028862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4480 %
Double Excitation Contribution (+/-): 0.4346 % / 1.1174 %
||T1||/||T2|| : 7.9645
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 | | -0.754065 |
| 3 1 | 2 2 | 33 | | 0.537963 |
| 3 1 | 3 2 | 34 | | 0.252738 |
| 3 1 | 4 2 | 35 | | 0.210892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005256 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006797 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006469 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005199 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009232 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005831 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007043 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.005619 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010313 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.008528 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.013018 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.018634 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.013806 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021885 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.010606 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.012990 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.006398 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009872 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.006003 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006924 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.007687 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.006137 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.012552 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.013969 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.018563 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.010121 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.013748 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017981 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.022059 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.009057 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.010599 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010919 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013056 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005516 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.006426 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007744 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009957 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005699 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.006000 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005220 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006935 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005237 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007838 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.006205 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012045 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.007318 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.006528 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010963 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014070 |
| 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.006162 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007755 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006081 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.009618 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012890 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.010616 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015406 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.006501 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009307 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.005754 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006408 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005643 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005730 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006670 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007190 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | -0.005957 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005259 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007654 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.011940 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.008299 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.017616 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.010847 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.008133 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007012 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.015046 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.020079 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.007728 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010603 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | -0.006029 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.006338 |
| 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.005144 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007224 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.008886 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.007728 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012654 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.006085 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.010616 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.012313 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.015600 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.005301 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.006401 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.007830 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009428 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005864 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007313 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.006025 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007014 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.005520 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (+) 5892 | 0.005063 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007155 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | -0.005170 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.018173 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.009130 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.010880 |
| 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.005456 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007558 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005668 |
| 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.005115 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005208 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.008274 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.010928 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.009163 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012713 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.005409 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.007807 |
| 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005589 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.007425 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.011298 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.016047 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.011853 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.004983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.3856 % / 1.1537 %
||T1||/||T2|| : 7.9979
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 | | 0.260382 |
| 1 3 | 2 1 | 80 | | 0.767268 |
| 1 3 | 3 1 | 81 | | 0.254077 |
| 1 3 | 4 1 | 82 | | -0.356866 |
| 1 3 | 7 1 | 85 | | 0.310670 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.027319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024813
*******************************************************************************
--------------------------
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 0.3256594393 8.8616441240
2 0.3269711241 8.8973368837
3 0.3988054177 10.8520474460
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.959439446810279
@@ 4 2 -106.958127761987654
@@ 4 3 -106.886293468397497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1586 %
Double Excitation Contribution : 4.8414 %
||T1||/||T2|| : 4.4334
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 | | 0.540045 |
| 2 3 | 2 1 | 65 | | -0.366252 |
| 3 2 | 1 1 | 33 | | 0.540054 |
| 3 2 | 2 1 | 34 | | -0.366256 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | 0.010535 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010471 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010471 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.010535 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.009409 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009187 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.021046 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011236 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012257 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.017614 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022869 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018607 |
| 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | -0.009020 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011320 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012125 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.009128 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011839 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.010773 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012841 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016321 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024122 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.033793 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025542 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.039201 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.020456 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.024455 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012474 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015847 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013292 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.009616 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.026437 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.012387 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016673 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010989 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011161 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015517 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.018955 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.015910 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.009943 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010180 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.013620 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.010019 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.019938 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011411 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.009187 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.008853 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016475 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014137 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020316 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.027799 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.020770 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031225 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015835 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.018812 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009430 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012461 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010080 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.012814 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011595 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013887 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021278 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.009060 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013045 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.008838 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.013620 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.010019 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.019938 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016321 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024122 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.033792 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025541 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.039200 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.020456 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024454 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012474 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015847 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013292 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.009616 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.012814 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011595 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013887 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017614 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022868 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018607 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.026437 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012387 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016673 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010989 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011410 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.009187 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.008853 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016475 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.021045 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.011235 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011161 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.009943 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010180 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.009409 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009186 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011839 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010773 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012841 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014137 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020316 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.027798 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.020769 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031224 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015834 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018812 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.009430 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012461 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010080 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015517 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018954 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.015910 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021278 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.009060 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013045 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.008838 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012257 |
| 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | -0.009020 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011320 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012125 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.009128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.195099
Printed all double excitations greater than 0.008801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3903 %
Double Excitation Contribution : 4.6097 %
||T1||/||T2|| : 4.5490
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 | | 0.542565 |
| 2 3 | 2 1 | 65 | | -0.364890 |
| 3 2 | 1 1 | 33 | | -0.542573 |
| 3 2 | 2 1 | 34 | | 0.364896 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010603 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010603 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010603 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.010603 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.009429 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009196 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.021148 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011293 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.015003 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.021467 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.017618 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.009337 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011316 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.008598 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.011883 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010807 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012892 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.013995 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.022597 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.033127 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.025025 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039059 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.020505 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024421 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012465 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015831 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013310 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.009611 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025846 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012261 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016400 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010817 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010817 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.015003 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018586 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015535 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.009337 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009921 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.008761 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.013703 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.010065 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.020040 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.011475 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.009228 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.008908 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016555 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.013995 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020158 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.027723 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.020718 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.031311 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.015950 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018900 |
| 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.009486 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012547 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.010151 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.012780 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011567 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.013847 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021110 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.009103 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012981 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008864 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.008761 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.013703 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.010065 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.020039 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.013995 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022597 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.033126 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025024 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.039058 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.020504 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024420 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012465 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015831 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013310 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.009610 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.012780 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011567 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013847 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015003 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.021466 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.017618 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025845 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012261 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016399 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010817 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011475 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.009228 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.008908 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016555 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.021148 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.011293 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010816 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.009337 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009921 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.009429 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009196 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011883 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010807 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012892 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.013995 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020158 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.027722 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.020718 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031310 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015950 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018900 |
| 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.009486 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012547 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010151 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015003 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018585 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.015534 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021110 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.009103 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012981 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.008864 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.009337 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011315 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.008598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.008588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3023 %
Double Excitation Contribution : 4.6977 %
||T1||/||T2|| : 4.5041
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 | | 0.407439 |
| 2 3 | 2 1 | 65 | | 0.517473 |
| 2 3 | 4 1 | 67 | | 0.197120 |
| 3 2 | 1 1 | 33 | | 0.407161 |
| 3 2 | 2 1 | 34 | | 0.517117 |
| 3 2 | 4 1 | 36 | | 0.196986 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 2 1 1 | 90 2 | 224 | 0.010093 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010041 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010048 |
| 3 1 1 2 | 2 44 1 1 | 2 106 | 14072 | -0.010101 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016327 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.008947 |
| 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | 0.008804 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.011213 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.010421 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012279 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012903 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024288 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031667 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.025337 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.011398 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.011128 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013909 |
| 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | 0.009091 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.010444 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.009168 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.009223 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.009918 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012212 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.015853 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.025524 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.017560 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.029627 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016857 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.018397 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.009370 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011781 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010737 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.037394 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.019008 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.023558 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012038 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015291 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012543 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.009295 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010111 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.020981 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.025717 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021064 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.010134 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011296 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.011493 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.015740 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.009252 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.012130 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010455 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012206 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.020813 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.013290 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.023273 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013546 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.013932 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.009064 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012572 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.009877 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.018887 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.010688 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.009340 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016122 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.020158 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.011035 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.029726 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.014435 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.018239 |
| 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.009161 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012079 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009471 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.011017 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.011501 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.015751 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012219 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.015865 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.025541 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.017573 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.029648 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.016869 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.018410 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.009377 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011789 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010745 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012581 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.009884 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.018901 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.010696 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.009347 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016134 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.020172 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024302 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.031689 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.025354 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.037420 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.019021 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.023575 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012046 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015301 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012552 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.009302 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.009259 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.012139 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016339 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.008954 |
| 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | 0.008810 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.011221 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.010429 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.011043 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010118 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.010450 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.009174 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.010141 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011304 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.009230 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.009925 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010462 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012214 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.020828 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.013299 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.023290 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.013556 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.013941 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.009070 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012287 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020996 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.025735 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021079 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.029747 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.014445 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.018252 |
| 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.009167 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012088 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009478 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012914 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.011022 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.011406 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.011135 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013919 |
| 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | 0.009098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195246
Printed all double excitations greater than 0.008670
*******************************************************************************
--------------------------
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 0.3222848973 8.7698181658
2 0.3265193702 8.8850440353
3 0.3977304310 10.8227955693
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.962813988785939
@@ 4 2 -106.958579515866063
@@ 4 3 -106.887368455119272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5330 %
Double Excitation Contribution (+/-): 0.3346 % / 1.1324 %
||T1||/||T2|| : 8.1956
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 | | 0.534777 |
| 2 3 | 2 1 | 65 | | -0.378960 |
| 3 2 | 1 1 | 33 | | 0.534775 |
| 3 2 | 2 1 | 34 | | -0.378959 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | -0.005154 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005215 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005215 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | -0.005154 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008813 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010450 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.005581 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007596 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011040 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008995 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005075 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006372 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005863 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005334 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006363 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006821 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011030 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.016240 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012288 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019257 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010125 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012068 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006169 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007849 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006579 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013431 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.006438 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008551 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005692 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006193 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.005271 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008838 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007498 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.005155 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.005758 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.006761 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.004992 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.008377 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.009906 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.005663 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.006911 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008190 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005451 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008953 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009782 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013173 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007168 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009854 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012443 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015270 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006464 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007828 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007495 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009255 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005095 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006157 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004982 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.005472 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.006703 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005091 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006052 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006038 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007245 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008381 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010697 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005311 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006643 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.005758 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.006761 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.004992 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.008377 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.009906 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006821 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011030 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016240 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012288 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019257 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010125 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012068 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006169 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007849 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006579 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.005472 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.006703 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005091 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006052 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006038 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007245 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007596 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011040 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008995 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013431 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.006438 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008551 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005692 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.005663 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006911 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008190 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008813 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010450 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.005581 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009782 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005271 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.005155 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007168 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006464 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007495 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005311 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005863 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005334 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006363 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005452 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008953 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013173 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009854 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015270 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007828 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009255 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006157 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004982 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006193 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008839 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007498 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010697 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006643 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005075 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006372 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012443 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008381 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.004845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4563 %
Double Excitation Contribution (+/-): 0.3479 % / 1.1958 %
||T1||/||T2|| : 7.9862
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 | | 0.549802 |
| 2 3 | 2 1 | 65 | | -0.371310 |
| 3 2 | 1 1 | 33 | | -0.549805 |
| 3 2 | 2 1 | 34 | | 0.371311 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005324 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005324 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005324 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | -0.005324 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009039 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010718 |
| 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.005722 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006080 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.008732 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011475 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009291 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.005560 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006142 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006024 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005483 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006532 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.008224 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012174 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.017124 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012946 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019942 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.010437 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012461 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006364 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008092 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006783 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013378 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006323 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008459 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005614 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.006294 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005415 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008786 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007520 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.005899 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.006942 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.005112 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008596 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.010162 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.005815 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007078 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008394 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.005698 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009330 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010375 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.013645 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.007597 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010184 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013109 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015695 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.006716 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008022 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007842 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009482 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005358 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006287 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.005102 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.005328 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.006526 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005900 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.005881 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007055 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008589 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010487 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005397 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006484 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.005899 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.006942 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.005112 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.008596 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.010162 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008224 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012174 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017124 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012946 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019942 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010436 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012461 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006363 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008092 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006783 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.005328 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.006526 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005900 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.005881 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007055 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008732 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011475 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009291 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013378 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.006323 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008459 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005614 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.005815 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007078 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008394 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009039 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010718 |
| 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.005722 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010375 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005415 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007597 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006716 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007842 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005397 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006024 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005483 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006532 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005698 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009330 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013645 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010184 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015695 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008022 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009482 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006287 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005102 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006294 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008786 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007520 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010487 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006484 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006080 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005560 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006142 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013109 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008589 |
| 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.004970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4316 %
Double Excitation Contribution (+/-): 0.3898 % / 1.1786 %
||T1||/||T2|| : 7.9222
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 | | 0.432114 |
| 2 3 | 2 1 | 65 | | 0.508387 |
| 2 3 | 4 1 | 67 | | 0.202291 |
| 3 2 | 1 1 | 33 | | 0.432174 |
| 3 2 | 2 1 | 34 | | 0.508472 |
| 3 2 | 4 1 | 36 | | 0.202319 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007342 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008641 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.005522 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.005119 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.006042 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007824 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009997 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015488 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011591 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005744 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006925 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.005258 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005523 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009674 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013579 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009892 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015823 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008884 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.009808 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006261 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005684 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.018209 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.009392 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.011493 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005895 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007507 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006157 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006864 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007919 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010301 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.012563 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005073 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009335 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005552 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.005221 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.006054 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.007195 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.008319 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.005432 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006434 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011455 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008034 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009882 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011086 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008220 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.007750 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010758 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.012481 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006071 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007117 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.006138 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.007458 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.005307 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006207 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007771 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009323 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.005271 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006658 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007952 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008313 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009940 |
| 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.005441 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011671 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014411 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.005856 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.007156 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.007107 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.008868 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005914 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.005220 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.006054 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.007194 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.008318 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005522 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009672 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013577 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009891 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015821 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.008882 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009807 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006261 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005684 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.005306 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.006206 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007770 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.009322 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.005270 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006657 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007951 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008312 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009938 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009995 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015486 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011589 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.018206 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009391 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.011492 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005894 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007506 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006156 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.005432 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006433 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007341 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008640 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.005521 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.005118 |
| 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.005440 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011454 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006863 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009881 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010299 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008219 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005072 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005551 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006070 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.005855 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006137 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.007106 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005257 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008033 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011085 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.007749 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012479 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007116 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007457 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.006041 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007918 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012561 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009333 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014408 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007155 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.008867 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005913 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007824 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005744 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006925 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010756 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.005009
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 : -107.2850988860953976
Iter. 1: Coupled cluster CC3 energy : -107.2956555678731263
Iter. 2: Coupled cluster CC3 energy : -107.2950672531372049
Iter. 3: Coupled cluster CC3 energy : -107.2951672212474818
Iter. 4: Coupled cluster CC3 energy : -107.2952367142434724
Iter. 5: Coupled cluster CC3 energy : -107.2952423284594943
Iter. 6: Coupled cluster CC3 energy : -107.2952356825790616
Iter. 7: Coupled cluster CC3 energy : -107.2952361786340418
Iter. 8: Coupled cluster CC3 energy : -107.2952368109617396
Iter. 9: Coupled cluster CC3 energy : -107.2952366214369135
Iter. 10: Coupled cluster CC3 energy : -107.2952366765525340
Iter. 11: Coupled cluster CC3 energy : -107.2952366874674368
Iter. 12: Coupled cluster CC3 energy : -107.2952366686234029
Iter. 13: Coupled cluster CC3 energy : -107.2952366693336756
CC3 energy converged to within 0.10D-07 is -107.295236669334
Final 2-norm of the CC vector function: 1.00055929D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9848941273
Total RSTAR energy: -107.2850988861
Total CC3 energy: -107.2952366693
+--------------------------------------------+
! 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= 0.341385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2712586820 7.3813242169
2 0.3247460781 8.8367903010
3 0.3376601587 9.1882003101
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.023977987306210
@@ 1 2 -106.970490591266341
@@ 1 3 -106.957576510658242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0791 %
Double Excitation Contribution : 8.9209 %
||T1||/||T2|| : 3.1953
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 | | 0.782902 |
| 1 1 | 2 2 | 58 | | -0.247360 |
| 1 1 | 3 2 | 59 | | 0.403159 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.069606 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066966 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.069606 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.190871
Printed all double excitations greater than 0.059736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0752 %
Double Excitation Contribution : 7.9248 %
||T1||/||T2|| : 3.4086
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 | | -0.530829 |
| 2 2 | 2 1 | 114 | | 0.361167 |
| 3 3 | 1 1 | 144 | | 0.530829 |
| 3 3 | 2 1 | 145 | | -0.361167 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.056497 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.056497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9115
Printed all single excitations greater than 0.191912
Printed all double excitations greater than 0.056302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8256 %
Double Excitation Contribution : 9.1744 %
||T1||/||T2|| : 3.1464
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 | | 0.579646 |
| 2 2 | 2 1 | 114 | | -0.310119 |
| 3 3 | 1 1 | 144 | | 0.579646 |
| 3 3 | 2 1 | 145 | | -0.310119 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012670 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.014566 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013057 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.014065 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.015843 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.023549 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.016797 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.031661 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.014887 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.016979 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.012941 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.012585 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.022405 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.026681 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.013349 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012670 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.014566 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013057 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.014065 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.015843 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.023549 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.016797 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.031661 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.014887 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.016979 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.012941 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.012585 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.022405 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.026681 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013349 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.027966 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.056041 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.059435 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.044176 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.055004 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.025707 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.030409 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014626 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017793 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014020 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.022296 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.034424 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.028170 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.028490 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.015994 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.052067 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.051304 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.052936 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.038712 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.045943 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.020592 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.023870 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013854 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.051304 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.040543 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.030007 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.024775 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.023242 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012330 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.052936 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.030007 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.013453 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.038712 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.024775 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.045943 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023242 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.020592 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.023870 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.012330 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013854 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.027966 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.056041 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.059435 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.044176 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.055004 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.025707 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.030409 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014626 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017793 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014020 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.022296 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.034424 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.028170 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028490 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.015994 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | 0.012229 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012229 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012229 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | -0.012229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190605
Printed all double excitations greater than 0.012116
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= 0.337660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271267 7.381563
2 0.324750 8.836886
3 0.337667 9.188397
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.957569282537349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0934 %
Double Excitation Contribution : 8.9066 %
||T1||/||T2|| : 3.1981
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 | | 0.782970 |
| 1 1 | 2 2 | 58 | | -0.247377 |
| 1 1 | 3 2 | 59 | | 0.403184 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.069512 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066921 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.069512 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0839 %
Double Excitation Contribution : 7.9161 %
||T1||/||T2|| : 3.4106
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 | | -0.530878 |
| 2 2 | 2 1 | 114 | | 0.361160 |
| 3 3 | 1 1 | 144 | | 0.530878 |
| 3 3 | 2 1 | 145 | | -0.361160 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.056452 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.056452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9115
Printed all single excitations greater than 0.191921
Printed all double excitations greater than 0.056271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8398 %
Double Excitation Contribution : 9.1602 %
||T1||/||T2|| : 3.1491
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 | | 0.579698 |
| 2 2 | 2 1 | 114 | | -0.310135 |
| 3 3 | 1 1 | 144 | | 0.579698 |
| 3 3 | 2 1 | 145 | | -0.310135 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012666 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.014564 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013055 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.014068 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.015820 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.023519 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.016781 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.031635 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.014874 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.016966 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.012936 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.012580 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.022397 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.026677 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.013346 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012666 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.014564 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013055 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.014068 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.015820 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.023519 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.016781 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.031635 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.014874 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.016966 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.012936 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.012580 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.022397 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.026677 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013346 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.027929 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.055975 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.059378 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.044136 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.054978 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.025703 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.030404 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014626 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017794 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014024 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.022273 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.034391 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.028145 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.028475 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.015991 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.051981 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.051227 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.052871 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.038668 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.045914 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.020588 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.023865 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013856 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.051227 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.040486 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.029970 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.024747 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.023227 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012327 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.052871 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.029970 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.013439 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.038668 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.024747 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.045914 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023227 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.020588 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.023865 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.012327 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013856 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.027929 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.055975 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.059378 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.044136 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.054978 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.025703 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.030404 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014626 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017794 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014024 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.022273 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.034391 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.028145 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028475 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.015991 |
| 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | 0.012229 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012229 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012229 |
| 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | -0.012229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190620
Printed all double excitations greater than 0.012106
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= 0.324750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271299 7.382430
2 0.324753 8.836971
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.970483967371763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1421 %
Double Excitation Contribution : 8.8579 %
||T1||/||T2|| : 3.2077
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 | | 0.783194 |
| 1 1 | 2 2 | 58 | | -0.247442 |
| 1 1 | 3 2 | 59 | | 0.403276 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.069192 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066765 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.069192 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.190937
Printed all double excitations greater than 0.059524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1139 %
Double Excitation Contribution : 7.8861 %
||T1||/||T2|| : 3.4177
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 | | -0.530999 |
| 2 2 | 2 1 | 114 | | 0.361181 |
| 3 3 | 1 1 | 144 | | 0.530999 |
| 3 3 | 2 1 | 145 | | -0.361181 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.056294 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.056294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.191952
Printed all double excitations greater than 0.056164
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271442 7.386320
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271443 7.386328
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 -107.023794088103600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3314 %
Double Excitation Contribution : 8.6686 %
||T1||/||T2|| : 3.2459
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 | | 0.783903 |
| 1 1 | 2 2 | 58 | | -0.247946 |
| 1 1 | 3 2 | 59 | | 0.403573 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.067924 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066133 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.067924 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058885
--------------------------
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= 0.322286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2697919986 7.3414137315
2 0.3171637529 8.6304647366
3 0.3221815754 8.7670066336
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.025444670704999
@@ 1 2 -106.978072916470310
@@ 1 3 -106.973055093933525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4705 %
Double Excitation Contribution (+/-): 1.2494 % / 2.2800 %
||T1||/||T2|| : 5.2281
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 | | 0.796798 |
| 1 1 | 2 2 | 58 | | -0.258899 |
| 1 1 | 3 2 | 59 | | 0.414192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007677 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009203 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008679 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011370 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008905 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011432 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008541 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012727 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.020452 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.014164 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007781 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.026379 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.015502 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.012698 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008073 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020597 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.024967 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.010298 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011483 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.008600 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008023 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010361 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.013020 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.007808 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010940 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.012857 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017525 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018940 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025585 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027872 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.032006 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.035211 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024565 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027002 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029347 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.033972 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.010975 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.012736 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015040 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017416 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007966 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009193 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011980 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.008604 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009419 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011062 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.008138 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.008961 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.010808 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008760 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009585 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.013084 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014448 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015819 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017621 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.013130 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014526 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014896 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017380 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007932 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009183 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007592 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007918 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017525 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018940 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025585 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027872 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.032006 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.035211 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024565 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027002 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029347 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.033972 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.010975 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.012736 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015040 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017416 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007966 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009193 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011980 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.008604 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009419 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011062 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.008138 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.008961 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.010808 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008760 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009585 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.013084 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014448 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015819 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017621 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.013130 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014526 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014896 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017380 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007932 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009183 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007592 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196439
Printed all double excitations greater than 0.007515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5203 %
Double Excitation Contribution (+/-): 1.0503 % / 1.4295 %
||T1||/||T2|| : 6.2711
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 | | 0.513977 |
| 2 2 | 2 1 | 114 | | -0.381521 |
| 2 2 | 3 1 | 115 | | -0.204082 |
| 3 3 | 1 1 | 144 | | 0.513977 |
| 3 3 | 2 1 | 145 | | -0.381521 |
| 3 3 | 3 1 | 146 | | -0.204082 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006396 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006974 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007183 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010102 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.010463 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006648 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007084 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007370 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.012846 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.013940 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008661 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009440 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006627 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.007425 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008927 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009965 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006845 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007488 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010471 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011844 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007518 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008431 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006396 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.006974 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007183 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010102 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010463 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.006648 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007084 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.007370 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.012846 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013940 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008661 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.009440 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.006627 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.007425 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008927 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009965 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006845 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007488 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010471 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011844 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007518 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008431 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009272 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019933 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014720 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023226 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011328 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013311 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006502 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008037 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010935 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008531 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016020 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007297 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009668 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006708 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020953 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022387 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008369 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022680 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.017698 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016574 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012798 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018475 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019432 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007791 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009055 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009154 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010491 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006303 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022387 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008369 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021756 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.017873 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.009599 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014680 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007412 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013573 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013270 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006886 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007596 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022680 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.017698 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.017873 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.009599 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.012414 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008479 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007136 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016574 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012798 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014680 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007412 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008479 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008694 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018475 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019432 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013573 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013270 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007136 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007791 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009055 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009154 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010491 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006886 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007596 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006303 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009272 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.019933 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.014720 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023226 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011328 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013311 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006502 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008037 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.010935 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008531 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016020 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.007297 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009668 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.006299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3490 %
Double Excitation Contribution (+/-): 0.6452 % / 2.0058 %
||T1||/||T2|| : 6.0598
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 | | 0.533589 |
| 2 2 | 2 1 | 114 | | -0.375994 |
| 3 3 | 1 1 | 144 | | -0.533589 |
| 3 3 | 2 1 | 145 | | 0.375994 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006772 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006573 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007105 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007606 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010245 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011338 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006761 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007192 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007754 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.013150 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.014684 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008274 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009553 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006879 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.007852 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.009147 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010457 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006572 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007542 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010741 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012400 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007223 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008441 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006772 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.006573 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007105 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007606 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.010245 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011338 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006761 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.007192 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.007754 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.013150 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.014684 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008274 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009553 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.006879 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.007852 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009147 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010457 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006572 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007542 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.010741 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012400 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007223 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008441 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010088 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021323 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015658 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024462 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011857 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013937 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006795 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008391 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011359 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008748 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016214 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007277 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009688 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.023145 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008524 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024599 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.017537 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.025303 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.012456 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.018694 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018256 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021680 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.008106 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009483 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009342 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011256 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006572 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008524 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024599 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023257 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009174 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.019125 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007035 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.015742 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012020 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015161 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006555 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.008017 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.017537 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.025303 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009174 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.019125 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.012635 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008834 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007360 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012456 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.018694 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007035 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.015742 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008834 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.009002 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018256 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021680 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012020 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015161 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007360 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008106 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.009483 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009342 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011256 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006555 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.008017 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006572 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010088 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.021323 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.015658 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024462 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.011857 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013937 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006795 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008391 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011359 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008748 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016214 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.007277 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.006513
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= 0.322182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269791 7.341378
2 0.317163 8.630440
3 0.322181 8.766981
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.973056034355906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4705 %
Double Excitation Contribution (+/-): 1.2494 % / 2.2800 %
||T1||/||T2|| : 5.2281
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 | | 0.796798 |
| 1 1 | 2 2 | 58 | | -0.258900 |
| 1 1 | 3 2 | 59 | | 0.414192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007677 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009203 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008679 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011370 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008905 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011432 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008541 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012727 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.020452 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.014164 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007781 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.026379 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.015502 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.012698 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008073 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020597 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.024967 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.010298 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011483 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.008600 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008023 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010361 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.013020 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.007808 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010940 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.012857 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017525 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018940 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025585 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027872 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.032006 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.035211 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024565 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027002 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029347 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.033972 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.010975 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.012736 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015040 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017416 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007966 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009193 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011980 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.008604 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009419 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011062 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.008138 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.008961 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.010808 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008760 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009585 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.013084 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014448 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015819 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017621 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.013130 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014526 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014896 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017380 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007932 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009183 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007592 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007918 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017525 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018940 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025585 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027872 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.032006 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.035211 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024565 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027002 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029347 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.033972 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.010975 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.012736 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015040 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017416 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007966 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009193 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011980 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.008604 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009419 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011062 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.008138 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.008961 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.010808 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008760 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009585 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.013084 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014448 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015819 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017621 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.013130 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014526 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014896 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017380 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007932 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009183 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007592 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196439
Printed all double excitations greater than 0.007515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5203 %
Double Excitation Contribution (+/-): 1.0503 % / 1.4295 %
||T1||/||T2|| : 6.2711
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 | | 0.513977 |
| 2 2 | 2 1 | 114 | | -0.381521 |
| 2 2 | 3 1 | 115 | | -0.204082 |
| 3 3 | 1 1 | 144 | | 0.513977 |
| 3 3 | 2 1 | 145 | | -0.381521 |
| 3 3 | 3 1 | 146 | | -0.204082 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006396 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006974 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007183 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010102 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.010463 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006648 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007084 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007370 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.012846 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.013940 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008661 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009440 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006627 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.007425 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008927 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009965 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006845 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007488 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010471 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011844 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007518 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008431 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006396 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.006974 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007183 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010102 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010463 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.006648 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007084 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.007370 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.012846 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013940 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008661 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.009440 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.006627 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.007425 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008927 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009965 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006845 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007488 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010471 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011844 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007518 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008431 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009272 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019933 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014720 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023226 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011328 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013311 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006502 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008037 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010935 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008531 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016020 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007297 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009668 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006708 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020953 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022387 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008369 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022680 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.017698 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016574 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012798 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018475 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019432 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007791 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009055 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009154 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010491 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006303 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022387 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008369 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021756 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.017873 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.009599 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014680 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007412 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013573 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013270 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006886 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007596 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022680 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.017698 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.017873 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.009599 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.012414 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008479 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007136 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016574 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012798 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014680 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007412 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008479 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008694 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018475 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019432 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013573 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013270 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007136 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007791 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009055 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009154 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010491 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006886 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007596 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006303 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009272 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.019933 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.014720 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023226 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011328 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013311 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006502 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008037 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.010935 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008531 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016020 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.007297 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009668 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.006299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3490 %
Double Excitation Contribution (+/-): 0.6452 % / 2.0058 %
||T1||/||T2|| : 6.0598
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 | | 0.533589 |
| 2 2 | 2 1 | 114 | | -0.375994 |
| 3 3 | 1 1 | 144 | | -0.533589 |
| 3 3 | 2 1 | 145 | | 0.375994 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006772 |
| 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006573 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007105 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007606 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010245 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011338 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006761 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007192 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007754 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.013150 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.014684 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008274 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009553 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006879 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.007852 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.009147 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010457 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006572 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007542 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010741 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012400 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007223 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008441 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006772 |
| 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.006573 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007105 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007606 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.010245 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011338 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006761 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.007192 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.007754 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.013150 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.014684 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008274 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009553 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.006879 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.007852 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009147 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010457 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006572 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007542 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.010741 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012400 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007223 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008441 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010088 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021323 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015658 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024462 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011857 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013937 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006795 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008391 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011359 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008748 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016214 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007277 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009688 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.023145 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008524 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024599 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.017537 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.025303 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.012456 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.018694 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018256 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021680 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.008106 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009483 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009342 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011256 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006572 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008524 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024599 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023257 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009174 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.019125 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007035 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.015742 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012020 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015161 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006555 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.008017 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.017537 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.025303 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009174 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.019125 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.012635 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008834 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007360 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012456 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.018694 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007035 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.015742 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008834 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.009002 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018256 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021680 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012020 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015161 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007360 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008106 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.009483 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009342 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011256 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006555 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.008017 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006572 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010088 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.021323 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.015658 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024462 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.011857 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013937 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006795 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008391 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011359 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008748 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016214 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.007277 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.006513
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= 0.317163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269813 7.341982
2 0.317166 8.630521
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.978070830807653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4794 %
Double Excitation Contribution (+/-): 1.2458 % / 2.2748 %
||T1||/||T2|| : 5.2349
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 | | 0.796848 |
| 1 1 | 2 2 | 58 | | -0.258886 |
| 1 1 | 3 2 | 59 | | 0.414201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007672 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009195 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008673 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011363 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008900 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011429 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008520 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012704 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.020414 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.014142 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007768 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.026351 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.015487 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.012686 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008068 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020582 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.024956 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.010293 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011484 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.008590 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008019 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010346 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.013007 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.007800 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010932 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.012852 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017481 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018894 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025528 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027812 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.031946 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.035148 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024523 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026959 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029315 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.033939 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.010968 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.012728 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015032 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017407 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007964 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009192 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011978 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.008588 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009402 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011044 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.008125 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.008952 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.010797 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008740 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009564 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.013057 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014421 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015793 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017593 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.013109 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014504 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014881 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017364 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007928 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009178 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007584 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007912 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017481 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018894 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025528 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027812 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.031946 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.035148 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024523 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026959 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029315 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.033939 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.010968 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.012728 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015032 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017407 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007964 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009192 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011978 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.008588 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009402 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011044 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.008125 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.008952 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.010797 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008740 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009564 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.013057 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014421 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015793 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017593 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.013109 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014504 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014881 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017364 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007928 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009178 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007584 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.007505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5244 %
Double Excitation Contribution (+/-): 1.0481 % / 1.4275 %
||T1||/||T2|| : 6.2765
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 | | 0.514004 |
| 2 2 | 2 1 | 114 | | -0.381523 |
| 2 2 | 3 1 | 115 | | -0.204078 |
| 3 3 | 1 1 | 144 | | 0.514004 |
| 3 3 | 2 1 | 145 | | -0.381523 |
| 3 3 | 3 1 | 146 | | -0.204078 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006394 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006962 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007172 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010085 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.010446 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006639 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007074 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007361 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.012830 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.013925 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008653 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009433 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006620 |
| 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.007418 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008921 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009959 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006842 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007484 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010466 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011839 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007515 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008429 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006394 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.006962 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007172 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010085 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010446 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.006639 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007074 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.007361 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.012830 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013925 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008653 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.009433 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.006620 |
| 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.007418 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008921 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009959 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006842 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007484 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010466 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011839 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007515 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008429 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009258 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019904 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014703 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023212 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011324 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013307 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006500 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008036 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010923 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008524 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016011 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007295 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009666 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006704 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020910 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022348 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008354 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022645 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.017671 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016553 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012782 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018459 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019417 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007786 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009052 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009151 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010488 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006303 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022348 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008354 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021724 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.017853 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.009586 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014665 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007405 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013564 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013261 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006884 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007594 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022645 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.017671 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.017853 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.009586 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.012404 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008473 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007133 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016553 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012782 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014665 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007405 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008473 |
| 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008686 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018459 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019417 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013564 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013261 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007133 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007786 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009052 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009151 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010488 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006884 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007594 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006303 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009258 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.019904 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.014703 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023212 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011324 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013307 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006500 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008036 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.010923 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008524 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016011 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.007295 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009666 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.006294
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269914 7.344743
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269916 7.344776
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 -107.025321119196931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5603 %
Double Excitation Contribution (+/-): 1.2096 % / 2.2301 %
||T1||/||T2|| : 5.2983
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 | | 0.797080 |
| 1 1 | 2 2 | 58 | | -0.259100 |
| 1 1 | 3 2 | 59 | | 0.414308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007653 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009148 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008640 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011339 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008887 |
| 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011443 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008388 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012513 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.020134 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.013988 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007689 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.026113 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.015378 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.012611 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008039 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020495 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.024900 |
| 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.010282 |
| 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011516 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.008520 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008006 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010204 |
| 1 1 1 1 | 8 3 2 2 | 64 59 | (-) 2075 | 0.007421 |
| 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012895 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.007746 |
| 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010889 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.012823 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017014 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018470 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.024931 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027271 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.031334 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.034569 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024094 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026567 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029010 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.033643 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.010933 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.012694 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014962 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017343 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007954 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009189 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011974 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.008431 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009231 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.010883 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.008015 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.008868 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.010717 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008511 |
| 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009358 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.012765 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014161 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015494 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017311 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.012898 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014316 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014730 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017218 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007891 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009144 |
| 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007469 |
| 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007854 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017014 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018470 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.024931 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027271 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.031334 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.034569 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024094 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026567 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029010 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.033643 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.010933 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.012694 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014962 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017343 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007954 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009189 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011974 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.008431 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009231 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.010883 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.008015 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.008868 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.010717 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008511 |
| 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009358 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.012765 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014161 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015494 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017311 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.012898 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014316 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014730 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017218 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007891 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009144 |
| 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007469 |
| 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.007419
*******************************************************************************
--------------------------
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= 0.343221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2615793906 7.1179372985
2 0.3362135088 9.1488349658
3 0.3420087889 9.3065325573
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.033657278754461
@@ 2 2 -106.959023160487078
@@ 2 3 -106.953227880458883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2881 %
Double Excitation Contribution : 8.7119 %
||T1||/||T2|| : 3.2371
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 | | 0.785784 |
| 1 2 | 2 1 | 64 | | -0.251537 |
| 1 2 | 3 1 | 65 | | 0.396575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.075817 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075811 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.067161 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.063780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6378 %
Double Excitation Contribution : 8.3622 %
||T1||/||T2|| : 3.3104
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 | | -0.744137 |
| 2 1 | 2 2 | 33 | | 0.513148 |
| 2 1 | 3 2 | 34 | | 0.227278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.065732 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063129 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.064712 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191455
Printed all double excitations greater than 0.057835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8077 %
Double Excitation Contribution : 8.1923 %
||T1||/||T2|| : 3.3476
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 | | 0.202950 |
| 1 2 | 2 1 | 64 | | 0.773209 |
| 1 2 | 3 1 | 65 | | 0.251656 |
| 1 2 | 4 1 | 66 | | -0.334582 |
| 1 2 | 7 1 | 69 | | 0.276431 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.074716 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.073452 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.064924 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.061067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191633
Printed all double excitations greater than 0.057244
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= 0.342009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261583 7.118028
2 0.336212 9.148782
3 0.342007 9.306476
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.953229955804204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2919 %
Double Excitation Contribution : 8.7081 %
||T1||/||T2|| : 3.2378
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 | | 0.785799 |
| 1 2 | 2 1 | 64 | | -0.251547 |
| 1 2 | 3 1 | 65 | | 0.396591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.075790 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075797 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.067135 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.063766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6378 %
Double Excitation Contribution : 8.3622 %
||T1||/||T2|| : 3.3104
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 | | -0.744137 |
| 2 1 | 2 2 | 33 | | 0.513148 |
| 2 1 | 3 2 | 34 | | 0.227278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.065732 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063129 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.064712 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191455
Printed all double excitations greater than 0.057835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8078 %
Double Excitation Contribution : 8.1922 %
||T1||/||T2|| : 3.3476
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 | | 0.202956 |
| 1 2 | 2 1 | 64 | | 0.773206 |
| 1 2 | 3 1 | 65 | | 0.251660 |
| 1 2 | 4 1 | 66 | | -0.334582 |
| 1 2 | 7 1 | 69 | | 0.276430 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.074716 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.073452 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.064924 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.061067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191633
Printed all double excitations greater than 0.057244
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= 0.336212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261589 7.118207
2 0.336224 9.149127
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.959012426740571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3102 %
Double Excitation Contribution : 8.6898 %
||T1||/||T2|| : 3.2416
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 | | 0.785877 |
| 1 2 | 2 1 | 64 | | -0.251580 |
| 1 2 | 3 1 | 65 | | 0.396639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.075675 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075741 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.067003 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.063704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.191113
Printed all double excitations greater than 0.058957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6591 %
Double Excitation Contribution : 8.3409 %
||T1||/||T2|| : 3.3150
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 | | -0.744255 |
| 2 1 | 2 2 | 33 | | 0.513185 |
| 2 1 | 3 2 | 34 | | 0.227311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.065588 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063059 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.064563 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191478
Printed all double excitations greater than 0.057761
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261686 7.120838
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.033550694077036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5321 %
Double Excitation Contribution : 8.4679 %
||T1||/||T2|| : 3.2877
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 | | 0.786881 |
| 1 2 | 2 1 | 64 | | -0.251914 |
| 1 2 | 3 1 | 65 | | 0.397050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.074317 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075059 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.065446 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.062933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.191345
Printed all double excitations greater than 0.058199
*******************************************************************************
--------------------------
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= 0.339839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2598240816 7.0701729103
2 0.3344938967 9.1020419394
3 0.3391772594 9.2294827199
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.035412587776563
@@ 2 2 -106.960742772620051
@@ 2 3 -106.956059409966528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9132 %
Double Excitation Contribution (+/-): 0.8850 % / 2.2017 %
||T1||/||T2|| : 5.6033
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 | | 0.798231 |
| 1 2 | 2 1 | 64 | | -0.271981 |
| 1 2 | 3 1 | 65 | | 0.405017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.037613 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.037971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8997 %
Double Excitation Contribution (+/-): 0.9893 % / 2.1111 %
||T1||/||T2|| : 5.5906
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 | | -0.752955 |
| 2 1 | 2 2 | 33 | | 0.534115 |
| 2 1 | 3 2 | 34 | | 0.243586 |
| 2 1 | 4 2 | 35 | | 0.208097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008765 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008016 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010858 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007074 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008073 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010760 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.016410 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.012684 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024412 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.026301 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032476 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.018477 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023522 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027185 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031601 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.011442 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012919 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013835 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015978 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007268 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008572 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010990 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.016300 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017203 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023436 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024931 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.030088 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032656 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.021784 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023639 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027376 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031447 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011412 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012932 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013758 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015906 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007233 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008313 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010881 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008497 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012216 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009066 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016708 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009654 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008432 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013441 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016204 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010198 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016416 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.014145 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021177 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010417 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.016995 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018186 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021579 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007479 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009830 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011341 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007172 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007208 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007245 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.008193 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012960 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.019144 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.012604 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007072 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.025212 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.014670 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.010730 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008526 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018804 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.023459 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.008695 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007342 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007501 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008068 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010807 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011545 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.016076 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.017221 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.019632 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.021593 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.015780 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017084 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018552 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021456 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.007622 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009732 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011227 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007918 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.007851 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008688 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010412 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.007542 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.008606 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007315 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.007043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0934 %
Double Excitation Contribution (+/-): 0.8299 % / 2.0768 %
||T1||/||T2|| : 5.7796
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 | | 0.245337 |
| 1 2 | 2 1 | 64 | | 0.768359 |
| 1 2 | 3 1 | 65 | | 0.251104 |
| 1 2 | 4 1 | 66 | | -0.358295 |
| 1 2 | 7 1 | 69 | | 0.306467 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.035187 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.035589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034098
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= 0.339177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259817 7.069978
2 0.334487 9.101847
3 0.339171 9.229301
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.956066084138698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9132 %
Double Excitation Contribution (+/-): 0.8850 % / 2.2018 %
||T1||/||T2|| : 5.6033
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 | | 0.798233 |
| 1 2 | 2 1 | 64 | | -0.271978 |
| 1 2 | 3 1 | 65 | | 0.405018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.037614 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.037971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8997 %
Double Excitation Contribution (+/-): 0.9893 % / 2.1111 %
||T1||/||T2|| : 5.5906
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 | | -0.752955 |
| 2 1 | 2 2 | 33 | | 0.534115 |
| 2 1 | 3 2 | 34 | | 0.243586 |
| 2 1 | 4 2 | 35 | | 0.208097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008765 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008016 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010858 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007074 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008073 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010760 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.016410 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.012684 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024412 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.026301 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032476 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.018477 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023522 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027185 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031601 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.011442 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012919 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013835 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015978 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007268 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008572 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010990 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.016300 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017203 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023436 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024931 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.030088 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032656 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.021784 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023639 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027376 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031447 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011412 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012932 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013758 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015906 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007233 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008313 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010881 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008497 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012216 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009066 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016708 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009655 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008432 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013441 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016204 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010198 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016416 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.014145 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021177 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010417 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.016995 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018186 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021579 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007479 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009830 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011341 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007172 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007208 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007245 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.008193 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012960 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.019144 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.012604 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007072 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.025212 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.014670 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.010730 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008526 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018804 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.023459 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.008695 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007342 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007501 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008068 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010807 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011545 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.016076 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.017221 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.019632 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.021593 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.015780 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017084 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018552 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021456 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.007622 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009732 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011227 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007918 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.007851 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008688 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010412 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.007542 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.008606 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007315 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.007043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0934 %
Double Excitation Contribution (+/-): 0.8299 % / 2.0768 %
||T1||/||T2|| : 5.7796
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 | | 0.245333 |
| 1 2 | 2 1 | 64 | | 0.768361 |
| 1 2 | 3 1 | 65 | | 0.251102 |
| 1 2 | 4 1 | 66 | | -0.358296 |
| 1 2 | 7 1 | 69 | | 0.306468 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.035187 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.035589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034098
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= 0.334487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259837 7.070528
2 0.334509 9.102466
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.960727187160117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9201 %
Double Excitation Contribution (+/-): 0.8827 % / 2.1972 %
||T1||/||T2|| : 5.6097
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 | | 0.798273 |
| 1 2 | 2 1 | 64 | | -0.271987 |
| 1 2 | 3 1 | 65 | | 0.405032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.037558 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.037943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9065 %
Double Excitation Contribution (+/-): 0.9868 % / 2.1067 %
||T1||/||T2|| : 5.5970
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 | | -0.753012 |
| 2 1 | 2 2 | 33 | | 0.534122 |
| 2 1 | 3 2 | 34 | | 0.243573 |
| 2 1 | 4 2 | 35 | | 0.208062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008759 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008012 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010852 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007070 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008070 |
| 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010758 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.016371 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.012655 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024362 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.026248 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032419 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.018447 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023487 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027157 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031571 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.011435 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012912 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013829 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015971 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007266 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008571 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010988 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.016260 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017163 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023386 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024881 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.030030 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032600 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.021750 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023604 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027348 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031419 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011404 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012925 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013753 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015900 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007232 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008312 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010880 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008484 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012200 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009057 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016694 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009647 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008425 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013434 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016199 |
| 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010177 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016387 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.014121 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021147 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010402 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.016973 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018170 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021562 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007476 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009826 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011337 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007169 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007202 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007240 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.008179 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012936 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.019112 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.012586 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007063 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.025185 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.014656 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.010721 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008522 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018792 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.023449 |
| 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.008691 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007339 |
| 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007500 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008067 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010785 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011524 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.016047 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.017193 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.019602 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.021563 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.015758 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017062 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018535 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021440 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.007619 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009728 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011224 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007918 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.007846 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008684 |
| 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010410 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.007535 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.008600 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007311 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.007035
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259887 7.071885
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.035349678965019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0121 %
Double Excitation Contribution (+/-): 0.8504 % / 2.1375 %
||T1||/||T2|| : 5.6981
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 | | 0.798557 |
| 1 2 | 2 1 | 64 | | -0.272277 |
| 1 2 | 3 1 | 65 | | 0.405148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.036846 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.037566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034571
*******************************************************************************
--------------------------
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= 0.343221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2615793906 7.1179372985
2 0.3362135088 9.1488349658
3 0.3420087889 9.3065325573
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.033657278754433
@@ 3 2 -106.959023160487078
@@ 3 3 -106.953227880458854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2881 %
Double Excitation Contribution : 8.7119 %
||T1||/||T2|| : 3.2371
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 | | 0.785784 |
| 1 3 | 2 1 | 80 | | -0.251537 |
| 1 3 | 3 1 | 81 | | 0.396575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.067161 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.063780 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.075817 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6378 %
Double Excitation Contribution : 8.3622 %
||T1||/||T2|| : 3.3104
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 | | -0.744137 |
| 3 1 | 2 2 | 33 | | 0.513148 |
| 3 1 | 3 2 | 34 | | 0.227278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.064712 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062232 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.065732 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191455
Printed all double excitations greater than 0.057835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8077 %
Double Excitation Contribution : 8.1923 %
||T1||/||T2|| : 3.3476
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 | | 0.202950 |
| 1 3 | 2 1 | 80 | | 0.773209 |
| 1 3 | 3 1 | 81 | | 0.251656 |
| 1 3 | 4 1 | 82 | | -0.334582 |
| 1 3 | 7 1 | 85 | | 0.276431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.064924 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.061067 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.074716 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.073452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191633
Printed all double excitations greater than 0.057244
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= 0.342009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261583 7.118028
2 0.336212 9.148782
3 0.342007 9.306476
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.953229955804176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2919 %
Double Excitation Contribution : 8.7081 %
||T1||/||T2|| : 3.2378
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 | | 0.785799 |
| 1 3 | 2 1 | 80 | | -0.251547 |
| 1 3 | 3 1 | 81 | | 0.396591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.067135 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.063766 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.075790 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6378 %
Double Excitation Contribution : 8.3622 %
||T1||/||T2|| : 3.3104
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 | | -0.744137 |
| 3 1 | 2 2 | 33 | | 0.513148 |
| 3 1 | 3 2 | 34 | | 0.227278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.064712 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062232 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.065732 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191455
Printed all double excitations greater than 0.057835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8078 %
Double Excitation Contribution : 8.1922 %
||T1||/||T2|| : 3.3476
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 | | 0.202956 |
| 1 3 | 2 1 | 80 | | 0.773206 |
| 1 3 | 3 1 | 81 | | 0.251660 |
| 1 3 | 4 1 | 82 | | -0.334582 |
| 1 3 | 7 1 | 85 | | 0.276430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.064924 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.061067 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.074716 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.073452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191633
Printed all double excitations greater than 0.057244
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= 0.336212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261589 7.118207
2 0.336224 9.149127
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.959012426740586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3102 %
Double Excitation Contribution : 8.6898 %
||T1||/||T2|| : 3.2416
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 | | 0.785877 |
| 1 3 | 2 1 | 80 | | -0.251580 |
| 1 3 | 3 1 | 81 | | 0.396639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.067003 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.063704 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.075675 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.191113
Printed all double excitations greater than 0.058957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6591 %
Double Excitation Contribution : 8.3409 %
||T1||/||T2|| : 3.3150
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 | | -0.744255 |
| 3 1 | 2 2 | 33 | | 0.513185 |
| 3 1 | 3 2 | 34 | | 0.227311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.064563 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062160 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.065588 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191478
Printed all double excitations greater than 0.057761
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261686 7.120838
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.033550694077007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5321 %
Double Excitation Contribution : 8.4679 %
||T1||/||T2|| : 3.2877
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 | | 0.786881 |
| 1 3 | 2 1 | 80 | | -0.251914 |
| 1 3 | 3 1 | 81 | | 0.397050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.065446 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.062933 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.074317 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.191345
Printed all double excitations greater than 0.058199
*******************************************************************************
--------------------------
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= 0.339839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2598240816 7.0701729103
2 0.3344938967 9.1020419394
3 0.3391772594 9.2294827199
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.035412587776548
@@ 3 2 -106.960742772620051
@@ 3 3 -106.956059409966514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9132 %
Double Excitation Contribution (+/-): 0.8850 % / 2.2017 %
||T1||/||T2|| : 5.6033
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 | | 0.798231 |
| 1 3 | 2 1 | 80 | | -0.271981 |
| 1 3 | 3 1 | 81 | | 0.405017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.037613 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.037971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8997 %
Double Excitation Contribution (+/-): 0.9893 % / 2.1111 %
||T1||/||T2|| : 5.5906
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 | | -0.752955 |
| 3 1 | 2 2 | 33 | | 0.534115 |
| 3 1 | 3 2 | 34 | | 0.243586 |
| 3 1 | 4 2 | 35 | | 0.208097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008765 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008016 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010858 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007074 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008073 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010760 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017203 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024931 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032656 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023639 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031447 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012932 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015906 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007233 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010881 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.016410 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.012684 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024412 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026301 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032476 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018477 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023522 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027185 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031601 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011442 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012919 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013835 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015978 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007268 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008572 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010990 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008497 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012216 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009066 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016708 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009654 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008432 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013441 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016204 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011545 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.017221 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021593 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017084 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021456 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007622 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011227 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007172 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007245 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007208 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007918 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.008193 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012960 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.019144 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.012604 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007072 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.025212 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.014670 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.010730 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008526 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018804 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.023459 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.008695 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010412 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007342 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007501 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.010198 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016416 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.014145 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.021177 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010417 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.016995 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018186 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021579 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.007479 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009830 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011341 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008068 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.008606 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008685 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.007851 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008688 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027376 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.011412 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013758 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008313 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010807 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.016076 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.019632 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.015780 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018552 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009732 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.016300 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023436 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.030088 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.021784 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.007542 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.007043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0934 %
Double Excitation Contribution (+/-): 0.8299 % / 2.0768 %
||T1||/||T2|| : 5.7796
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 | | 0.245337 |
| 1 3 | 2 1 | 80 | | 0.768359 |
| 1 3 | 3 1 | 81 | | 0.251104 |
| 1 3 | 4 1 | 82 | | -0.358295 |
| 1 3 | 7 1 | 85 | | 0.306467 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.035187 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.035589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034098
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= 0.339177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259817 7.069978
2 0.334487 9.101847
3 0.339171 9.229301
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.956066084138669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9132 %
Double Excitation Contribution (+/-): 0.8850 % / 2.2018 %
||T1||/||T2|| : 5.6033
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 | | 0.798233 |
| 1 3 | 2 1 | 80 | | -0.271978 |
| 1 3 | 3 1 | 81 | | 0.405018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.037614 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.037971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8997 %
Double Excitation Contribution (+/-): 0.9893 % / 2.1111 %
||T1||/||T2|| : 5.5906
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 | | -0.752955 |
| 3 1 | 2 2 | 33 | | 0.534115 |
| 3 1 | 3 2 | 34 | | 0.243586 |
| 3 1 | 4 2 | 35 | | 0.208097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008765 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008016 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010858 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007074 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008073 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010760 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017203 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024931 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032656 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023639 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031447 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012932 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015906 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007233 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010881 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.016410 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.012684 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024412 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026301 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032476 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018477 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023522 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027185 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031601 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011442 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012919 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013835 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015978 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007268 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008572 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010990 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008497 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012216 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009066 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016708 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009655 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008432 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013441 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016204 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011545 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.017221 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021593 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017084 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021456 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007622 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011227 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007172 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007245 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007208 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007918 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.008193 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012960 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.019144 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.012604 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007072 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.025212 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.014670 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.010730 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008526 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018804 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.023459 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.008695 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010412 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007342 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007501 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.010198 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016416 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.014145 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.021177 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010417 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.016995 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018186 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021579 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.007479 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009830 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011341 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008068 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.008606 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008685 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.007851 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008688 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027376 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.011412 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013758 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008313 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010807 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.016076 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.019632 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.015780 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018552 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009732 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.016300 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023436 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.030088 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.021784 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.007542 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.007043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0934 %
Double Excitation Contribution (+/-): 0.8299 % / 2.0768 %
||T1||/||T2|| : 5.7796
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 | | 0.245333 |
| 1 3 | 2 1 | 80 | | 0.768361 |
| 1 3 | 3 1 | 81 | | 0.251102 |
| 1 3 | 4 1 | 82 | | -0.358296 |
| 1 3 | 7 1 | 85 | | 0.306468 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.035187 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.035589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034098
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= 0.334487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259837 7.070528
2 0.334509 9.102466
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.960727187160117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9201 %
Double Excitation Contribution (+/-): 0.8827 % / 2.1972 %
||T1||/||T2|| : 5.6097
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 | | 0.798273 |
| 1 3 | 2 1 | 80 | | -0.271987 |
| 1 3 | 3 1 | 81 | | 0.405032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.037558 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.037943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9065 %
Double Excitation Contribution (+/-): 0.9868 % / 2.1067 %
||T1||/||T2|| : 5.5970
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 | | -0.753012 |
| 3 1 | 2 2 | 33 | | 0.534122 |
| 3 1 | 3 2 | 34 | | 0.243573 |
| 3 1 | 4 2 | 35 | | 0.208062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008759 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008012 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010852 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007070 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008070 |
| 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010758 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017163 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024881 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032600 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023604 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031419 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012925 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015900 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007232 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010880 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.016371 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.012655 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024362 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026248 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032419 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018447 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023487 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027157 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031571 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011435 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012912 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013829 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015971 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007266 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008571 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010988 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008484 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012200 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009057 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016694 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009647 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008425 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013434 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016199 |
| 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011524 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.017193 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021563 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017062 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021440 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007619 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011224 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007169 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007240 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007202 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007918 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.008179 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012936 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.019112 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.012586 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007063 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.025185 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.014656 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.010721 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008522 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018792 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.023449 |
| 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.008691 |
| 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010410 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007339 |
| 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007500 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.010177 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016387 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.014121 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.021147 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010402 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.016973 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018170 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021562 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.007476 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009826 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011337 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008067 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.008600 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008682 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.007846 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008684 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027348 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.011404 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013753 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008312 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010785 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.016047 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.019602 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.015758 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018535 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009728 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.016260 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023386 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.030030 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.021750 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.007535 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.007035
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259887 7.071885
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.035349678964991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0121 %
Double Excitation Contribution (+/-): 0.8504 % / 2.1375 %
||T1||/||T2|| : 5.6981
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 | | 0.798557 |
| 1 3 | 2 1 | 80 | | -0.272277 |
| 1 3 | 3 1 | 81 | | 0.405148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.036846 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.037566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034571
*******************************************************************************
--------------------------
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= 0.398805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3247119554 8.8358617750
2 0.3260815855 8.8731313072
3 0.3974293392 10.8146024465
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.970524713968743
@@ 4 2 -106.969155083818450
@@ 4 3 -106.897807330087431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6370 %
Double Excitation Contribution : 8.3630 %
||T1||/||T2|| : 3.3102
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 | | 0.529643 |
| 2 3 | 2 1 | 65 | | -0.360196 |
| 3 2 | 1 1 | 33 | | 0.529645 |
| 3 2 | 2 1 | 34 | | -0.360197 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011772 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.024750 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017681 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025857 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.032930 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.026024 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014191 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014068 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013530 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012080 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013048 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026033 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038064 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.050622 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.037456 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050358 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023653 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028020 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013522 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016487 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012811 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033332 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.014033 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.019001 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017549 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024657 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029685 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.023870 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013053 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012253 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015552 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.023185 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015694 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.029699 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.015836 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012218 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020941 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025070 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035583 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.045878 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.033475 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043091 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019019 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022491 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013289 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013399 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.018574 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014548 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016222 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028577 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015462 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015552 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.023185 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015694 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029699 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026033 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038064 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.050621 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.037455 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050358 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023653 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028020 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013522 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016487 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012811 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013399 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018574 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014548 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016222 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025857 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.032930 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026024 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033332 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.014032 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.019001 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015836 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012218 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020941 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024749 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017549 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013053 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012253 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011772 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013530 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012079 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013048 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025070 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035583 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.045878 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.033475 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043091 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019018 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022491 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013289 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024657 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029685 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023870 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028577 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015462 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017681 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014191 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.011568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8296 %
Double Excitation Contribution : 8.1704 %
||T1||/||T2|| : 3.3525
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 | | 0.532447 |
| 2 3 | 2 1 | 65 | | -0.358575 |
| 3 2 | 1 1 | 33 | | -0.532447 |
| 3 2 | 2 1 | 34 | | 0.358576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.011817 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.024863 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015531 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024298 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031830 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.025328 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.012532 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013220 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013589 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012128 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.013101 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.025131 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037463 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.050385 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.037270 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050377 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.023738 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028050 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.013536 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016497 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012840 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032757 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013879 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018738 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017305 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.024298 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.029420 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.023596 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.012532 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012014 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015618 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023309 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015765 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.029847 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015922 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.012268 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011514 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021037 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.025131 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035688 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.046075 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.033615 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043334 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.019173 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022626 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013378 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013318 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.018460 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014467 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.016127 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028445 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015403 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015618 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.023309 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015765 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029847 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025131 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037463 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.050385 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.037270 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050377 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023738 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028050 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013536 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016497 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012840 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013318 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018460 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014467 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016127 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024298 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.031830 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.025328 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032757 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013879 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018738 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015922 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012268 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011514 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021037 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024863 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017305 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012532 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012014 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011817 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013589 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012128 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013101 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025131 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035688 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.046075 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.033615 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043334 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019173 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022626 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013378 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024298 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029420 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023596 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028445 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015403 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015531 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012532 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191656
Printed all double excitations greater than 0.011434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6000 %
Double Excitation Contribution : 8.4000 %
||T1||/||T2|| : 3.3022
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 | | 0.397986 |
| 2 3 | 2 1 | 65 | | 0.507762 |
| 2 3 | 4 1 | 67 | | 0.194943 |
| 3 2 | 1 1 | 33 | | 0.397727 |
| 3 2 | 2 1 | 34 | | 0.507426 |
| 3 2 | 4 1 | 36 | | 0.194813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019226 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.012768 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.011654 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012482 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.023033 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036573 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.047082 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.036138 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.016301 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.014684 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017249 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014899 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.014157 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020130 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.028062 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.039449 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027253 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038622 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019752 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021124 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012109 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047621 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.021814 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026871 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013039 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015925 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012084 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.020616 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034740 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.042083 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.032685 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.014031 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014762 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012394 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019844 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.023863 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.013034 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015504 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019467 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025141 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.035919 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.023444 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032864 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.016573 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016728 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.014331 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.020957 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015176 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.027640 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014656 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012323 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.020294 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.023571 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040561 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.017150 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021652 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012897 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014730 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.012402 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019857 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.023878 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020142 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.028081 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039475 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.027272 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038647 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019764 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021138 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012117 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.014341 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020971 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015186 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.027658 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.014665 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012331 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.020308 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.023587 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036595 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.047113 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.036162 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047652 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021829 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026889 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013048 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015935 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012092 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013043 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015514 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019238 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.012776 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.011662 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.020630 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014908 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.014166 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.014040 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014772 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019480 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025157 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.035942 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023459 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032886 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.016584 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016739 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012490 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034763 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.042111 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.032707 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040588 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017162 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021666 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012905 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.023049 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014738 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.016312 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.014693 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.191416
Printed all double excitations greater than 0.011593
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= 0.397429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324711 8.835832
2 0.326083 8.873157
3 0.397427 10.814548
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.897809339521658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6370 %
Double Excitation Contribution : 8.3630 %
||T1||/||T2|| : 3.3102
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 | | 0.529645 |
| 2 3 | 2 1 | 65 | | -0.360193 |
| 3 2 | 1 1 | 33 | | 0.529648 |
| 3 2 | 2 1 | 34 | | -0.360195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011772 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.024750 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017680 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025857 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.032930 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.026024 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014191 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014068 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013530 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012080 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013048 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026033 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038064 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.050622 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.037456 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050359 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023653 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028021 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013522 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016487 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012811 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033332 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.014032 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.019001 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017549 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024656 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029685 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.023870 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013053 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012253 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015552 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.023186 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015694 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.029699 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.015836 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012218 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020941 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025070 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035584 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.045878 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.033475 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043091 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019019 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022491 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013289 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013399 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.018574 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014548 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016222 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028577 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015462 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015552 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.023185 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015694 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029699 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026033 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038064 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.050621 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.037456 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050358 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023653 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028020 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013522 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016487 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012811 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013399 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018574 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014548 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016222 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025856 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.032930 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026023 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033332 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.014032 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.019001 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015836 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012218 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020941 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024750 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017549 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013053 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012252 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011772 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013530 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012080 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013048 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025070 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035583 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.045878 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.033475 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043091 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019018 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022491 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013289 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024656 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029685 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023870 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028576 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015462 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017680 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014191 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.011568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8336 %
Double Excitation Contribution : 8.1664 %
||T1||/||T2|| : 3.3534
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 | | 0.532467 |
| 2 3 | 2 1 | 65 | | -0.358572 |
| 3 2 | 1 1 | 33 | | -0.532468 |
| 3 2 | 2 1 | 34 | | 0.358573 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.011814 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.024861 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015524 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024288 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031819 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.025318 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.012531 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013219 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013586 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012126 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.013101 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.025119 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037447 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.050367 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.037261 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050367 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.023735 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028049 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.013536 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016499 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012842 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032748 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013876 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018735 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017298 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.024288 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.029410 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.023588 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.012531 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012014 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015612 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023300 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015759 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.029840 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015918 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.012265 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011513 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021034 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.025119 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035673 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.046057 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.033605 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043325 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.019170 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022624 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013379 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013313 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.018455 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014464 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.016124 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028437 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015401 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015612 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.023300 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015759 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029840 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025119 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037447 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.050367 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.037261 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050367 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023735 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028049 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013536 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016499 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012842 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013312 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018455 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014464 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016124 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024288 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.031819 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.025318 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032748 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013876 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018735 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015918 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012265 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011513 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021034 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024861 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017298 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012531 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012014 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011814 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013586 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012126 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013101 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025119 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035673 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.046057 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.033605 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043325 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019170 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022624 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013379 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024288 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029410 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023588 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028437 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015401 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015524 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012531 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.011431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6000 %
Double Excitation Contribution : 8.4000 %
||T1||/||T2|| : 3.3022
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 | | 0.397981 |
| 2 3 | 2 1 | 65 | | 0.507765 |
| 2 3 | 4 1 | 67 | | 0.194944 |
| 3 2 | 1 1 | 33 | | 0.397723 |
| 3 2 | 2 1 | 34 | | 0.507428 |
| 3 2 | 4 1 | 36 | | 0.194814 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019225 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.012768 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.011654 |
| 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012482 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.023033 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036573 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.047082 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.036139 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.016301 |
| 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.014684 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017249 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014899 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.014157 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020129 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.028062 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.039449 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027253 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038622 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019751 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021124 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012109 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047621 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.021814 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026872 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013039 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015925 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012084 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.020616 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034740 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.042083 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.032685 |
| 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.014031 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014762 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012394 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019844 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.023862 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.013034 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015504 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019467 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025141 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.035918 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.023444 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032864 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.016573 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016728 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.014331 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.020957 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015177 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.027640 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014656 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012323 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.020294 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.023571 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040562 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.017151 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021652 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012897 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014730 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.012402 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019857 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.023878 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020142 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.028081 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039475 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.027271 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038647 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019764 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021138 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012117 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.014341 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020971 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015187 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.027658 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.014665 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012332 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.020308 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.023587 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036596 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.047113 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.036162 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047652 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021829 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026889 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013048 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015935 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012092 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013043 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015514 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019238 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.012776 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.011662 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.020630 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014908 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.014166 |
| 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.014040 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014772 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019480 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025157 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.035942 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023459 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032886 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.016584 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016739 |
| 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012490 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034763 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.042111 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.032707 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040588 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017162 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021666 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012905 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.023049 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014738 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.016312 |
| 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.014693 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.191416
Printed all double excitations greater than 0.011593
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= 0.326083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324754 8.837016
2 0.326114 8.874018
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.969122506074925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8251 %
Double Excitation Contribution : 8.1749 %
||T1||/||T2|| : 3.3515
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 | | 0.530286 |
| 2 3 | 2 1 | 65 | | -0.360477 |
| 3 2 | 1 1 | 33 | | 0.530286 |
| 3 2 | 2 1 | 34 | | -0.360477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011694 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.024658 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017399 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025449 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.032445 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.025698 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014071 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013999 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013493 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012057 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013074 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025478 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037306 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.049772 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.036883 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049926 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023571 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027924 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013506 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016492 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012854 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033069 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.013988 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018936 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011528 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017230 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024200 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029151 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.023514 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012931 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012183 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015159 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.022670 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015421 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.029256 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.015660 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012108 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020793 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024428 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034715 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.044921 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032832 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042608 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.018935 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022385 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013289 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013112 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.018318 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014453 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016160 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028290 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015393 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015159 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.022670 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015421 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029256 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025478 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037306 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.049772 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.036883 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049926 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023571 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027924 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013506 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016492 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012854 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013112 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018318 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014453 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016160 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025449 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.032445 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.025698 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033069 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013988 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018936 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011528 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015660 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012108 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020793 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024658 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017230 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012931 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012183 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011694 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013493 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012057 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013074 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024428 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034715 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.044921 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032832 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042608 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.018935 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022385 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013289 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024200 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029151 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023514 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028290 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015393 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017399 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014071 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191651
Printed all double excitations greater than 0.011437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0228 %
Double Excitation Contribution : 7.9772 %
||T1||/||T2|| : 3.3964
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 | | 0.533089 |
| 2 3 | 2 1 | 65 | | -0.358838 |
| 3 2 | 1 1 | 33 | | -0.533088 |
| 3 2 | 2 1 | 34 | | 0.358838 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.011320 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011320 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011320 |
| 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.011320 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.011736 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.024774 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015127 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023821 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031325 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.024983 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.012410 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013162 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013550 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012104 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.013126 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.024472 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036647 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.049516 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.036684 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049938 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.023655 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027954 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.013521 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016505 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012885 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032486 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013832 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018667 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011361 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016972 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023821 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.028875 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.023228 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.012410 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011951 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015228 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.022796 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015490 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.029406 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015746 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.012157 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011428 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020890 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.024472 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034802 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.045103 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.032963 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042846 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.019087 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022521 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013381 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013035 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.018207 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014371 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.016064 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028152 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015330 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015228 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.022796 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015490 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029406 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024472 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036647 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.049516 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.036684 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049938 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023655 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027954 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013521 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016505 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012885 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013035 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018207 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014371 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016064 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023821 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.031325 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024983 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032486 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013832 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018667 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011361 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015746 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012157 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011428 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020890 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024774 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016972 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012410 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011951 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011736 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013550 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012104 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013126 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024472 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034802 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.045103 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032963 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042846 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019087 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022521 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013381 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023821 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.028875 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023228 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028152 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015330 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015127 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012410 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.011298
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324754 8.837001
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.970482844249247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8282 %
Double Excitation Contribution : 8.1718 %
||T1||/||T2|| : 3.3522
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 | | 0.530285 |
| 2 3 | 2 1 | 65 | | -0.360488 |
| 3 2 | 1 1 | 33 | | 0.530285 |
| 3 2 | 2 1 | 34 | | -0.360487 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011691 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.024654 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017393 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025440 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.032440 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.025693 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014072 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014000 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013491 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012055 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013072 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025463 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037288 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.049753 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.036873 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049918 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023567 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027922 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013506 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016493 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012854 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033067 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.013986 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018936 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011529 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017223 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024193 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029146 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.023509 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012933 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012184 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015154 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.022659 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015413 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.029247 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.015654 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012104 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020789 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024414 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034701 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.044904 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032823 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042601 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.018931 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022385 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013291 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013109 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.018315 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014451 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016159 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028289 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015393 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015154 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.022659 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015413 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029247 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025463 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037288 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.049753 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.036873 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049918 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023567 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027922 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013506 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016493 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012854 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013109 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018315 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014451 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016159 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025440 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.032440 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.025693 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033067 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013986 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018936 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011529 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015654 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012104 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020789 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024654 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017223 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012933 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012184 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011691 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013491 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012055 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013072 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024414 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034701 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.044904 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032823 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042601 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.018931 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022385 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013291 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024193 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029146 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023509 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028289 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015393 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017393 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014072 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191654
Printed all double excitations greater than 0.011435
*******************************************************************************
--------------------------
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= 0.397730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3221782843 8.7669170785
2 0.3258291983 8.8662635019
3 0.3965962475 10.7919328664
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.973058385022952
@@ 4 2 -106.969407471030522
@@ 4 3 -106.898640421854040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2752 %
Double Excitation Contribution (+/-): 0.6651 % / 2.0597 %
||T1||/||T2|| : 5.9750
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 | | 0.533565 |
| 2 3 | 2 1 | 65 | | -0.375714 |
| 3 2 | 1 1 | 33 | | 0.533565 |
| 3 2 | 2 1 | 34 | | -0.375714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010804 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012463 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008050 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012562 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016588 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013125 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007019 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007552 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006798 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012517 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018671 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025148 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018616 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025223 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011904 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014081 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006806 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008309 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017163 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007345 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009849 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006920 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011239 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009403 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014457 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007185 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011750 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007336 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007816 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010529 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011616 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007352 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007903 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013406 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014929 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.006979 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.007953 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009238 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010546 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011395 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008821 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016967 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018035 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022492 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012782 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016424 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018543 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021448 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008164 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009547 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009409 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011246 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006669 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006907 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008412 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.009686 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006624 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007592 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007256 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008473 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012184 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014502 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007928 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007336 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007816 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010529 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011616 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007352 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007903 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013406 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.014929 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012517 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018671 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025148 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018616 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025223 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011904 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014081 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006806 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008309 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006907 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008412 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009686 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006624 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007592 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007256 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008473 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012562 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016588 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013125 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017163 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007345 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009849 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.006979 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007953 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009238 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010546 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010804 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012463 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008821 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006920 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018035 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009403 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012782 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007185 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008164 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009409 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006798 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011395 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016967 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022492 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016424 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021448 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009547 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011246 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006669 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011239 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014457 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011750 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014502 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007928 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008050 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007019 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007552 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018543 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.006603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1531 %
Double Excitation Contribution (+/-): 0.7012 % / 2.1457 %
||T1||/||T2|| : 5.8418
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 | | 0.546783 |
| 2 3 | 2 1 | 65 | | -0.369048 |
| 3 2 | 1 1 | 33 | | -0.546784 |
| 3 2 | 2 1 | 34 | | 0.369049 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011078 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012772 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008996 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.013152 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016848 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013267 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.007177 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007247 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006976 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.013413 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019618 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.026125 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019324 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.026024 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.012245 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014489 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006994 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008533 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017113 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007247 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009768 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006892 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.011239 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009657 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014337 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007412 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011715 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007550 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008038 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010826 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011953 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007560 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008113 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013782 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015334 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007158 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008171 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009470 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010809 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011770 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009418 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017514 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018994 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.023184 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013456 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.016904 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019460 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022023 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008465 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.009775 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009834 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011511 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006802 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006809 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008295 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009536 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007465 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007129 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008315 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012503 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014289 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007782 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007550 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008038 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010826 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011953 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007560 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008113 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013782 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015334 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013413 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019618 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026125 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019324 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.026024 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012245 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014489 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006994 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008533 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006809 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008295 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009536 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007465 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007129 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008315 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.013152 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016848 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013267 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017113 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007247 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009768 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007158 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008171 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009470 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010809 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011078 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012772 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009418 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006892 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018994 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009657 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013456 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007412 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008465 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009834 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006976 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011770 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017514 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023184 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016904 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022023 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009775 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011511 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006802 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011239 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014337 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011715 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014289 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007782 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008996 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007177 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007247 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019460 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.006749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9486 %
Double Excitation Contribution (+/-): 0.8711 % / 2.1803 %
||T1||/||T2|| : 5.6366
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 | | 0.423755 |
| 2 3 | 2 1 | 65 | | 0.508273 |
| 2 3 | 4 1 | 67 | | 0.202310 |
| 3 2 | 1 1 | 33 | | 0.423811 |
| 3 2 | 2 1 | 34 | | 0.508347 |
| 3 2 | 4 1 | 36 | | 0.202339 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008940 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010233 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012278 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017132 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.023465 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.017501 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008347 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008749 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007210 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010361 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015585 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.021055 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014875 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020654 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010461 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011290 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023686 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.010970 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013385 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007967 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011882 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015244 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.018859 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.020910 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008697 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015417 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007354 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009661 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010543 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.011632 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.012693 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007252 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008272 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009540 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023691 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014666 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018046 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019218 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015346 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013119 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015985 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017665 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007606 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008757 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007618 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008987 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007210 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009450 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.010456 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007609 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.012227 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.013840 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007327 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008829 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010163 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.010147 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.011810 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017177 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020043 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.007338 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008645 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008875 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010729 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009660 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010541 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.011631 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012691 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010359 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015583 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021053 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014873 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020651 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010459 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011289 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007209 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009449 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010455 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007608 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.012226 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.013838 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007326 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008828 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010161 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.010146 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.011808 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017129 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.023462 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.017499 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023683 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010968 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013383 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007966 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007251 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008271 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008939 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010232 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023687 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011881 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018044 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.018856 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015344 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008696 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007209 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007353 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007605 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007336 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007617 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008874 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009538 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014664 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019215 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013117 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017662 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008755 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008986 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015241 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.020907 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015415 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020041 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008643 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010727 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012276 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008346 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008747 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015983 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.006987
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= 0.396596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322167 8.766620
2 0.325818 8.865963
3 0.396584 10.791605
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.898652470760879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2752 %
Double Excitation Contribution (+/-): 0.6651 % / 2.0597 %
||T1||/||T2|| : 5.9750
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 | | 0.533573 |
| 2 3 | 2 1 | 65 | | -0.375705 |
| 3 2 | 1 1 | 33 | | 0.533573 |
| 3 2 | 2 1 | 34 | | -0.375706 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010804 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012463 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008049 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012562 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016588 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013125 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007019 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007552 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006799 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012517 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018671 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025149 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018616 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025223 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011904 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014081 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006806 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008309 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017163 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007345 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009848 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006920 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011239 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009403 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014457 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007184 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011750 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007336 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007817 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010530 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011616 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007352 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007903 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013406 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014929 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.006979 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.007954 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009238 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010546 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011395 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008822 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016968 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018035 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022492 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012782 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016424 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018543 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021448 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008164 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009547 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009409 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011247 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006669 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006907 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008412 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.009686 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006623 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007592 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007255 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008473 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012184 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014502 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007928 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007336 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007817 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010530 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011616 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007352 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007903 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013406 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.014929 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012517 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018671 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025149 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018616 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025223 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011904 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014081 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006806 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008309 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006907 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008412 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009686 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006623 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007592 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007255 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008473 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012562 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016588 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013125 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017163 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007345 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009848 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.006979 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007954 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009238 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010546 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010804 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012463 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008822 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006920 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018035 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009403 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012782 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007184 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008164 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009409 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006799 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011395 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016968 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022492 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016424 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021448 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009547 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011247 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006669 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011239 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014457 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011750 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014502 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007928 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008049 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007019 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007552 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018543 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.006603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1531 %
Double Excitation Contribution (+/-): 0.7012 % / 2.1457 %
||T1||/||T2|| : 5.8418
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 | | 0.546783 |
| 2 3 | 2 1 | 65 | | -0.369048 |
| 3 2 | 1 1 | 33 | | -0.546784 |
| 3 2 | 2 1 | 34 | | 0.369049 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011078 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012772 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008996 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.013152 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016848 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013267 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.007177 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007247 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006976 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.013413 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019618 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.026125 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019324 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.026024 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.012245 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014489 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006994 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008533 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017113 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007247 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009768 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006892 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.011239 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009657 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014337 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007412 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011715 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007550 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008038 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010826 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011953 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007560 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008113 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013782 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015334 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007158 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008171 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009470 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010809 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011770 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009418 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017514 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018994 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.023184 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013456 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.016904 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019460 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022023 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008465 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.009775 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009834 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011511 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006802 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006809 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008295 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009536 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007465 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007129 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008315 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012503 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014289 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007782 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007550 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008038 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010826 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011953 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007560 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008113 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013782 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015334 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013413 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019618 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026125 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019324 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.026024 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012245 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014489 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006994 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008533 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006809 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008295 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009536 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007465 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007129 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008315 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.013152 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016848 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013267 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017113 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007247 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009768 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007158 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008171 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009470 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010809 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011078 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012772 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009418 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006892 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018994 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009657 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013456 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007412 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008465 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009834 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006976 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011770 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017514 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023184 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016904 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022023 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009775 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011511 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006802 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011239 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014337 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011715 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014289 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007782 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008996 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007177 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007247 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019460 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.006749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9486 %
Double Excitation Contribution (+/-): 0.8711 % / 2.1803 %
||T1||/||T2|| : 5.6367
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 | | 0.423743 |
| 2 3 | 2 1 | 65 | | 0.508280 |
| 2 3 | 4 1 | 67 | | 0.202313 |
| 3 2 | 1 1 | 33 | | 0.423800 |
| 3 2 | 2 1 | 34 | | 0.508355 |
| 3 2 | 4 1 | 36 | | 0.202342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008940 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010233 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012278 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017132 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.023465 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.017502 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008347 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008749 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007211 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010360 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015585 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.021055 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014874 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020653 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010460 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011290 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023686 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.010970 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013386 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007967 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011882 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015244 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.018859 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.020911 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008698 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015417 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007354 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009661 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010543 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.011632 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.012693 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007252 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008272 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009539 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023691 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014666 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018046 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019217 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015346 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013119 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015985 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017664 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007606 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008756 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007618 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008987 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007210 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009451 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.010456 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007609 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.012228 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.013840 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007327 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008829 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010163 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.010147 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.011810 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017177 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020044 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.007338 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008645 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008876 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010729 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009660 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010541 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.011630 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012691 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010359 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015583 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021052 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014872 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020651 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010459 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011288 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007209 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009449 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010455 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007608 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.012226 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.013838 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007326 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008828 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010161 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.010146 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.011808 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017129 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.023462 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.017499 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023683 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010969 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013384 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007966 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007251 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008270 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008939 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010231 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023687 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011881 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018043 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.018856 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015344 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008696 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007209 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007353 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007605 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007337 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007617 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008874 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009538 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014664 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019215 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013117 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017662 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008755 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008986 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015242 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.020908 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015415 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020041 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008644 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010727 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012276 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008346 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008747 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015983 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.006987
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= 0.325818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322166 8.766586
2 0.325846 8.866722
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.969390615258419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3451 %
Double Excitation Contribution (+/-): 0.6465 % / 2.0084 %
||T1||/||T2|| : 6.0553
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 | | 0.533825 |
| 2 3 | 2 1 | 65 | | -0.375788 |
| 3 2 | 1 1 | 33 | | 0.533825 |
| 3 2 | 2 1 | 34 | | -0.375788 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010751 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012412 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007838 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012306 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016318 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012940 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006933 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007509 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006778 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006580 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012182 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018250 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024699 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018311 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024991 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011858 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014024 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006794 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008306 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017019 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007321 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009810 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006680 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010959 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009180 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014170 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007043 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011552 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007117 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007619 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010263 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011359 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007204 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007766 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013167 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014703 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.006888 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.007863 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009157 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010468 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011007 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008547 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016492 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017572 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021996 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012479 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016085 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018279 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021196 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008115 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009502 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009350 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011188 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006666 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006764 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008275 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.009554 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006573 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007543 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007222 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008440 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012025 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014352 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006556 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007890 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007117 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007619 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010263 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011359 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007204 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007766 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013167 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.014703 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012182 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018250 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024699 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018311 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024991 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011858 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014024 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006794 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008306 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006764 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008275 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009554 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006573 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007543 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007222 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008440 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012306 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016318 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012940 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017019 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007321 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009810 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.006888 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007863 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009157 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010468 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010751 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012412 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008547 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006680 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.017572 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009180 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012479 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007043 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008115 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009350 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006556 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006778 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006580 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011007 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016492 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021996 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016085 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021196 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009502 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011188 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006666 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010959 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014170 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011552 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014352 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007890 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007838 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006933 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007509 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018279 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.006518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2253 %
Double Excitation Contribution (+/-): 0.6813 % / 2.0935 %
||T1||/||T2|| : 5.9194
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 | | 0.547097 |
| 2 3 | 2 1 | 65 | | -0.369087 |
| 3 2 | 1 1 | 33 | | -0.547097 |
| 3 2 | 2 1 | 34 | | 0.369087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011024 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012720 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008839 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012925 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016587 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013089 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.007106 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007208 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006954 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006737 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.013111 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019212 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.025672 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019018 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025785 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.012195 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014432 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006984 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008534 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016968 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007220 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009728 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010971 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009430 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014055 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007271 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011523 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007325 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007834 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010552 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011687 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007405 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007969 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013536 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015100 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007064 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008078 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009386 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010728 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011379 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009130 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017033 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018513 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.022678 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013143 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.016559 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019188 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021763 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008413 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.009728 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009773 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011451 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006800 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006664 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008155 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009402 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007413 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007093 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008279 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012342 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014137 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006704 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007743 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007325 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007834 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010552 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011687 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007405 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007969 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013536 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015100 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013111 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019212 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025672 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019018 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025785 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012195 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014432 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006984 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008534 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006664 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008155 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009402 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007413 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007093 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008279 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012925 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016587 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013089 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016968 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007220 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009728 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007064 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008078 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009386 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010728 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011024 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012720 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009130 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018513 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009430 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013143 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007271 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008413 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009773 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006704 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006954 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006737 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011379 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017033 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022678 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016559 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021763 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009728 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011451 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006800 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010971 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014055 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011523 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014137 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007743 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008839 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007106 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007208 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019188 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.197206
Printed all double excitations greater than 0.006663
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322187 8.767147
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.973049941000724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3489 %
Double Excitation Contribution (+/-): 0.6454 % / 2.0056 %
||T1||/||T2|| : 6.0597
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 | | 0.533808 |
| 2 3 | 2 1 | 65 | | -0.375813 |
| 3 2 | 1 1 | 33 | | 0.533808 |
| 3 2 | 2 1 | 34 | | -0.375813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010745 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012406 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007826 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012294 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016306 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012932 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006932 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007508 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006773 |
| 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006575 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012161 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018229 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024675 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018296 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024977 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011851 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014020 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006793 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008305 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017011 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007317 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009807 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006676 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010949 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009170 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014158 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007034 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011542 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007110 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007611 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010251 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011343 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007194 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007755 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013156 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014690 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.006881 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.007856 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009150 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010461 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010993 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008536 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016471 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017550 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021970 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012467 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016072 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018267 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021183 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008109 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009496 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009347 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011185 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006665 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006758 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008269 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.009548 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006568 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007537 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007218 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008436 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012016 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014344 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006552 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007887 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007110 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007611 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010251 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011343 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007194 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007755 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013156 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.014690 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012161 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018229 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024675 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018296 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024977 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011851 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014020 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006793 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008305 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006758 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008269 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009548 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006568 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007537 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007218 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008436 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012294 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016306 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012932 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017011 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007317 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009807 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.006881 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007856 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009150 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010461 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010745 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012406 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008536 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006676 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.017550 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009170 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012467 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007034 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008109 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009347 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006552 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006773 |
| 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006575 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010993 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016471 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021970 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016072 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021183 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009496 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011185 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006665 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010949 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014158 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011542 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014344 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007887 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007826 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006932 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007508 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018267 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.006513
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9848941273
Total MP2 energy: -107.2895356944
Total CC2 energy: -107.2932861729
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2353716 | 6.40479 | 51658.092 | 92.18 |
| ^1A1 | 2 | 0.2953253 | 8.03621 | 64816.408 | 92.52 |
| ^1A1 | 3 | 0.3013834 | 8.20106 | 66146.007 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2345331 | 6.38197 | 51474.071 | 96.86 |
| ^3A1 | 2 | 0.2902537 | 7.89821 | 63703.329 | 97.48 |
| ^3A1 | 3 | 0.2938882 | 7.99711 | 64501.007 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2303930 | 6.26931 | 50565.421 | 92.16 |
| ^1B1 | 2 | 0.3014480 | 8.20282 | 66160.185 | 92.23 |
| ^1B1 | 3 | 0.3096506 | 8.42602 | 67960.449 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2298131 | 6.25353 | 50438.138 | 97.17 |
| ^3B1 | 2 | 0.3004515 | 8.17570 | 65941.472 | 96.98 |
| ^3B1 | 3 | 0.3077052 | 8.37309 | 67533.493 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2303930 | 6.26931 | 50565.421 | 92.16 |
| ^1B2 | 2 | 0.3014480 | 8.20282 | 66160.185 | 92.23 |
| ^1B2 | 3 | 0.3096506 | 8.42602 | 67960.449 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2298131 | 6.25353 | 50438.138 | 97.17 |
| ^3B2 | 2 | 0.3004515 | 8.17570 | 65941.472 | 96.98 |
| ^3B2 | 3 | 0.3077052 | 8.37309 | 67533.493 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2953255 | 8.03622 | 64816.450 | 92.23 |
| ^1A2 | 2 | 0.2965373 | 8.06919 | 65082.407 | 92.47 |
| ^1A2 | 3 | 0.3616795 | 9.84180 | 79379.467 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2938863 | 7.99705 | 64500.584 | 97.32 |
| ^3A2 | 2 | 0.2962739 | 8.06202 | 65024.600 | 97.19 |
| ^3A2 | 3 | 0.3610199 | 9.82385 | 79234.718 | 96.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0579145860
2 ^1A1 -106.9979608849
3 ^1A1 -106.9919027845
1 ^3A1 -107.0587530477
2 ^3A1 -107.0030324480
3 ^3A1 -106.9993979593
1 ^1B1 -107.0628931615
2 ^1B1 -106.9918381850
3 ^1B1 -106.9836355793
1 ^3B1 -107.0634731054
2 ^3B1 -106.9928347167
3 ^3B1 -106.9855809364
1 ^1B2 -107.0628931615
2 ^1B2 -106.9918381850
3 ^1B2 -106.9836355793
1 ^3B2 -107.0634731054
2 ^3B2 -106.9928347167
3 ^3B2 -106.9855809364
1 ^1A2 -106.9979606954
2 ^1A2 -106.9967489071
3 ^1A2 -106.9316067050
1 ^3A2 -106.9993998863
2 ^3A2 -106.9970122950
3 ^3A2 -106.9322662319
Total SCF energy: -106.9848941273
Total RSTAR energy: -107.2932861729
Total CCSD energy: -107.2850988861
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2756864 | 7.50181 | 60506.171 | 95.41 |
| ^1A1 | 2 | 0.3256583 | 8.86161 | 71473.736 | 95.30 |
| ^1A1 | 3 | 0.3413849 | 9.28955 | 74925.319 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2736478 | 7.44634 | 60058.748 | 98.37 |
| ^3A1 | 2 | 0.3163241 | 8.60762 | 69425.105 | 98.63 |
| ^3A1 | 3 | 0.3222857 | 8.76984 | 70733.532 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2639287 | 7.18187 | 57925.657 | 95.20 |
| ^1B1 | 2 | 0.3390379 | 9.22569 | 74410.214 | 95.45 |
| ^1B1 | 3 | 0.3432206 | 9.33951 | 75328.209 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2612130 | 7.10797 | 57329.615 | 98.43 |
| ^3B1 | 2 | 0.3367212 | 9.16265 | 73901.754 | 98.45 |
| ^3B1 | 3 | 0.3398390 | 9.24749 | 74586.044 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2639287 | 7.18187 | 57925.657 | 95.20 |
| ^1B2 | 2 | 0.3390379 | 9.22569 | 74410.214 | 95.45 |
| ^1B2 | 3 | 0.3432206 | 9.33951 | 75328.209 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2612130 | 7.10797 | 57329.615 | 98.43 |
| ^3B2 | 2 | 0.3367212 | 9.16265 | 73901.754 | 98.45 |
| ^3B2 | 3 | 0.3398390 | 9.24749 | 74586.044 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3256594 | 8.86164 | 71473.985 | 95.16 |
| ^1A2 | 2 | 0.3269711 | 8.89734 | 71761.866 | 95.39 |
| ^1A2 | 3 | 0.3988054 | 10.85205 | 87527.671 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3222849 | 8.76982 | 70733.358 | 98.53 |
| ^3A2 | 2 | 0.3265194 | 8.88504 | 71662.718 | 98.46 |
| ^3A2 | 3 | 0.3977304 | 10.82280 | 87291.739 | 98.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0094124830
2 ^1A1 -106.9594405817
3 ^1A1 -106.9437140115
1 ^3A1 -107.0114510919
2 ^3A1 -106.9687748292
3 ^3A1 -106.9628131956
1 ^1B1 -107.0211701728
2 ^1B1 -106.9460610014
3 ^1B1 -106.9418783068
1 ^3B1 -107.0238859360
2 ^3B1 -106.9483777150
3 ^3B1 -106.9452598611
1 ^1B2 -107.0211701728
2 ^1B2 -106.9460610014
3 ^1B2 -106.9418783068
1 ^3B2 -107.0238859360
2 ^3B2 -106.9483777150
3 ^3B2 -106.9452598611
1 ^1A2 -106.9594394468
2 ^1A2 -106.9581277620
3 ^1A2 -106.8862934684
1 ^3A2 -106.9628139888
2 ^3A2 -106.9585795159
3 ^3A2 -106.8873684551
Total SCF energy: -106.9848941273
Total RSTAR energy: -107.2850988861
Total CC3 energy: -107.2952366693
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2714426 | 7.38633 | 59574.760 | 91.33 |
| ^1A1 | 2 | 0.3247527 | 8.83697 | 71274.979 | 92.11 |
| ^1A1 | 3 | 0.3376674 | 9.18840 | 74109.425 | 90.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2699156 | 7.34478 | 59239.615 | 96.56 |
| ^3A1 | 2 | 0.3171658 | 8.63052 | 69609.855 | 97.52 |
| ^3A1 | 3 | 0.3221806 | 8.76698 | 70710.475 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2616860 | 7.12084 | 57433.432 | 91.53 |
| ^1B1 | 2 | 0.3362242 | 9.14913 | 73792.691 | 91.66 |
| ^1B1 | 3 | 0.3420067 | 9.30648 | 75061.797 | 91.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2598870 | 7.07188 | 57038.601 | 97.01 |
| ^3B1 | 2 | 0.3345095 | 9.10247 | 73416.345 | 96.91 |
| ^3B1 | 3 | 0.3391706 | 9.22930 | 74439.338 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2616860 | 7.12084 | 57433.432 | 91.53 |
| ^1B2 | 2 | 0.3362242 | 9.14913 | 73792.691 | 91.66 |
| ^1B2 | 3 | 0.3420067 | 9.30648 | 75061.797 | 91.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2598870 | 7.07188 | 57038.601 | 97.01 |
| ^3B2 | 2 | 0.3345095 | 9.10247 | 73416.345 | 96.91 |
| ^3B2 | 3 | 0.3391706 | 9.22930 | 74439.338 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3247538 | 8.83700 | 71275.225 | 91.83 |
| ^1A2 | 2 | 0.3261142 | 8.87402 | 71573.785 | 92.02 |
| ^1A2 | 3 | 0.3974273 | 10.81455 | 87225.216 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3221867 | 8.76715 | 70711.813 | 97.35 |
| ^3A2 | 2 | 0.3258461 | 8.86672 | 71514.942 | 97.23 |
| ^3A2 | 3 | 0.3965842 | 10.79160 | 87040.170 | 96.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0237940881
2 ^1A1 -106.9704839674
3 ^1A1 -106.9575692825
1 ^3A1 -107.0253211192
2 ^3A1 -106.9780708308
3 ^3A1 -106.9730560344
1 ^1B1 -107.0335506941
2 ^1B1 -106.9590124267
3 ^1B1 -106.9532299558
1 ^3B1 -107.0353496790
2 ^3B1 -106.9607271872
3 ^3B1 -106.9560660841
1 ^1B2 -107.0335506941
2 ^1B2 -106.9590124267
3 ^1B2 -106.9532299558
1 ^3B2 -107.0353496790
2 ^3B2 -106.9607271872
3 ^3B2 -106.9560660841
1 ^1A2 -106.9704828442
2 ^1A2 -106.9691225061
3 ^1A2 -106.8978093395
1 ^3A2 -106.9730499410
2 ^3A2 -106.9693906153
3 ^3A2 -106.8986524708
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 23721.070 6020.422
Date and time (Linux) : Wed Jan 22 23:42:52 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 35 minutes 28 seconds
Total wall time used in DALTON: 1 hour 40 minutes 22 seconds
Date and time (Linux) : Wed Jan 22 23:42:52 2020
Host name : nazare074.cluster
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